Upload 2 files
Browse files- HematoxLong2023/test.csv +595 -0
- HematoxLong2023/train.csv +1789 -0
HematoxLong2023/test.csv
ADDED
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1 |
+
SMILES,Y
|
2 |
+
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,1
|
3 |
+
CCN(CC)CCOC(=O)c1ccc(N)cc1,0
|
4 |
+
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])[C@@H](COCc1ccccc1)C(=O)[O-],1
|
5 |
+
CCC(=O)[C@@]1(C)C(C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C,0
|
6 |
+
CN[C@@H](C)[C@H](O)c1ccc(O)cc1,0
|
7 |
+
CCOC(=O)NC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O,1
|
8 |
+
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1,0
|
9 |
+
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,1
|
10 |
+
Nc1ccc(S(N)(=O)=O)cc1,0
|
11 |
+
CCOC(=O)c1ccccc1O,0
|
12 |
+
CC[C@@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1,0
|
13 |
+
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C,0
|
14 |
+
CC(=O)Oc1c(C)cc(OC[C@@H](O)CNC(C)C)c(C)c1C,0
|
15 |
+
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0
|
16 |
+
CCCC[C@@H](CC)COC(=O)/C=C/c1ccc(OC)cc1,0
|
17 |
+
CNC[C@H](O)c1cccc(O)c1,0
|
18 |
+
CNC[C@@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,0
|
19 |
+
CCCCCCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(=O)CCCCCC)CCC12,0
|
20 |
+
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,0
|
21 |
+
C#C[C@]1(O)CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C,0
|
22 |
+
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1,1
|
23 |
+
C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2O,0
|
24 |
+
COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1,1
|
25 |
+
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,0
|
26 |
+
Oc1c(Cl)cc(Cl)c2cccnc12,0
|
27 |
+
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)CC(C)C)C2(C)C)c2ncccc2c1,1
|
28 |
+
CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O,1
|
29 |
+
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,1
|
30 |
+
COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1,1
|
31 |
+
COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1,1
|
32 |
+
Cc1ncc([N+](=O)[O-])n1CCO,1
|
33 |
+
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,1
|
34 |
+
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1O,1
|
35 |
+
C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,0
|
36 |
+
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,1
|
37 |
+
CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1,0
|
38 |
+
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(I)c24)cc1,1
|
39 |
+
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CC[C@]4(C)C3CC(O)[C@]12C,0
|
40 |
+
CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1,0
|
41 |
+
CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1,1
|
42 |
+
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,1
|
43 |
+
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,1
|
44 |
+
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0
|
45 |
+
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,0
|
46 |
+
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0
|
47 |
+
CN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,0
|
48 |
+
CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0
|
49 |
+
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,1
|
50 |
+
CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,1
|
51 |
+
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,0
|
52 |
+
COc1cc2c(cc1OC)CN(C(=O)[C@@H](C)N[C@H](CCc1ccccc1)C(=O)O)[C@@H](C(=O)O)C2,1
|
53 |
+
CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21,0
|
54 |
+
CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,0
|
55 |
+
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,0
|
56 |
+
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0
|
57 |
+
O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1,1
|
58 |
+
Nc1nc(/C(=C\CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,1
|
59 |
+
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C)c(C(=O)NCCN(C)C)c43)[nH]c2c(OC)c1OC,1
|
60 |
+
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1
|
61 |
+
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,1
|
62 |
+
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0
|
63 |
+
C#C[C@]1(OC(C)=O)CCC2C3CCC4=C/C(=N/O)CCC4C3CC[C@@]21CC,0
|
64 |
+
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,0
|
65 |
+
CN(C)CCN1C(=O)c2cccc3cc(/N=C/c4ccc5c(c4)OCO5)cc(c23)C1=O,1
|
66 |
+
CC(=O)[C@@]1(O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CC[C@@]21C,0
|
67 |
+
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C,0
|
68 |
+
NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,1
|
69 |
+
C[C@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1,0
|
70 |
+
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)ccc12,1
|
71 |
+
Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1,0
|
72 |
+
O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,0
|
73 |
+
c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0
|
74 |
+
CCCC[C@H](C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1,0
|
75 |
+
O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,0
|
76 |
+
CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,0
|
77 |
+
NC(=O)c1cn(Cc2c(F)cccc2F)nn1,1
|
78 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)c4ccccc4)c35)[nH]c2c(OC)c1OC,1
|
79 |
+
CCC(C)(C)c1ccc(C[C@@H](C)CN2C[C@@H](C)O[C@@H](C)C2)cc1,0
|
80 |
+
O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0
|
81 |
+
O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],0
|
82 |
+
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,1
|
83 |
+
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,0
|
84 |
+
NC(=O)C1=CN(C2OC(CO[P@@](=O)(O)O[P@@](=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)C=CC1,0
|
85 |
+
CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,0
|
86 |
+
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,0
|
87 |
+
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C/c3scnc3C)CS[C@H]12)c1csc(N)n1,1
|
88 |
+
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,0
|
89 |
+
COc1ccc(-c2cc(=S)ss2)cc1,0
|
90 |
+
Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0
|
91 |
+
COc1ccc2c(c1)[C@]13CCCCC1C(C2)N(C)CC3,0
|
92 |
+
CC(=O)OC1CC2CCC3C(CC[C@@]4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)[C@@]2(C)CC1[N+]1(C)CCCCC1,0
|
93 |
+
CCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C,1
|
94 |
+
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0
|
95 |
+
CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1,0
|
96 |
+
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,1
|
97 |
+
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,0
|
98 |
+
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@@H]12)c1csc(N)n1,1
|
99 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc5c(c4)OCO5)cc(c23)C1=O,1
|
100 |
+
COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,1
|
101 |
+
Brc1c(NC2=NCCN2)ccc2nccnc12,0
|
102 |
+
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,0
|
103 |
+
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,0
|
104 |
+
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,0
|
105 |
+
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,1
|
106 |
+
Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,0
|
107 |
+
Nc1ccc(S(=O)([O-])=Nc2ncccn2)cc1,0
|
108 |
+
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1
|
109 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,0
|
110 |
+
CC(=O)O[C@@H]1CN2CCC1CC2,0
|
111 |
+
C#C[C@]1(O)CCC2C3CCC4=CCCCC4C3C(=C)C[C@@]21CC,0
|
112 |
+
CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C,0
|
113 |
+
C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,0
|
114 |
+
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,0
|
115 |
+
CN1CCCN=C1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1,0
|
116 |
+
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],1
|
117 |
+
CCc1ccc([C@H](C)CCc2ccc([N+](C)(C)C)cc2)cc1,1
|
118 |
+
Clc1ccccc1CN1CCc2sccc2C1,1
|
119 |
+
O=C(O)CN1C(=O)[C@H](N[C@H](CCc2ccccc2)C(=O)O)CCc2ccccc21,1
|
120 |
+
CCN(CC)CCc1nc(-c2ccccc2)no1,0
|
121 |
+
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1,0
|
122 |
+
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,0
|
123 |
+
CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,0
|
124 |
+
CCOc1c(N)c2c(c(OCC)c1OCC)[C@H]([C@H]1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O,0
|
125 |
+
O=C(OOC(=O)c1ccccc1)c1ccccc1,0
|
126 |
+
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,1
|
127 |
+
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,0
|
128 |
+
O=C(O)CO,0
|
129 |
+
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,1
|
130 |
+
CCO,1
|
131 |
+
NCCC[C@H](N)C(=O)O,0
|
132 |
+
ClCCN(CCCl)CCCl,1
|
133 |
+
N=C(N)N,0
|
134 |
+
CCCCCCCC/C=C/CCCCCCCC(=O)O,0
|
135 |
+
CCOP(=O)(OCC)SCC[N+](C)(C)C,0
|
136 |
+
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,0
|
137 |
+
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,0
|
138 |
+
O=C([O-])CCCO,0
|
139 |
+
O=C([O-])[C@H](O)[C@@H](O)CO,0
|
140 |
+
CC(=O)NCCCCCCNC(C)=O,1
|
141 |
+
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,0
|
142 |
+
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,0
|
143 |
+
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C,0
|
144 |
+
CN(CCCl)CCCl,1
|
145 |
+
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,0
|
146 |
+
Cc1ncc(COP(=O)(O)O)c(C=O)c1O,0
|
147 |
+
Cc1ncc(CO)c(CO)c1O,0
|
148 |
+
C/C(=C(/CCO)SSC[C@H]1CCCO1)N(C=O)Cc1cnc(C)nc1N,0
|
149 |
+
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0
|
150 |
+
C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,0
|
151 |
+
Cc1ncc2c(c1O)CO[C@H]2c1ccc(Cl)cc1,0
|
152 |
+
Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)([O-])O)c2C)c(N)n1,0
|
153 |
+
C[C@@H](N/C(=N/c1ccncc1)NC#N)C(C)(C)C,0
|
154 |
+
CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12,0
|
155 |
+
CON(C)Cc1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,0
|
156 |
+
CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,1
|
157 |
+
CN(C)C1C(O)=C(C(=O)NCNCCCCC(N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12,0
|
158 |
+
CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12,0
|
159 |
+
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@@H](O)[C@H]21,1
|
160 |
+
CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O,1
|
161 |
+
CN(C)[C@H]1C(=O)C(C(=O)NCNCCCC[C@@H](N)C(=O)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,1
|
162 |
+
C[C@H]1c2cccc([O-])c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C([NH-])=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21,1
|
163 |
+
CN(C)C1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12,0
|
164 |
+
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12,0
|
165 |
+
CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4CC3CC12,0
|
166 |
+
CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3CC12,0
|
167 |
+
CC1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21,1
|
168 |
+
CN(C)[C@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12,1
|
169 |
+
CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C(O)C12,1
|
170 |
+
CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,0
|
171 |
+
CC1(O)CCC(C(C)(C)O)CC1,0
|
172 |
+
CN(C)/N=N/c1[nH]cnc1C(N)=O,1
|
173 |
+
CN/C(=N\C#N)NCCSCc1nc[nH]c1C,1
|
174 |
+
[O-][n+]1ccccc1S,0
|
175 |
+
[O-][n+]1ccccc1SSc1cccc[n+]1[O-],0
|
176 |
+
CC(C)=CCC[C@](C)(O)C1CC=C(C)CC1,0
|
177 |
+
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N,0
|
178 |
+
C[C@]12CC3CC(N)(C1)C[C@@](C)(C3)C2,1
|
179 |
+
NC12CC3CC(CC(C3)C1)C2,1
|
180 |
+
CCN(CC)C(=O)N1CCN(C)CC1,0
|
181 |
+
O=C(CCBr)N1CCN(C(=O)CCBr)CC1,0
|
182 |
+
CC(C)CC1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,0
|
183 |
+
CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0
|
184 |
+
CC(C)C1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,0
|
185 |
+
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,0
|
186 |
+
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0
|
187 |
+
CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21,0
|
188 |
+
CN1CC(C(=O)N[C@]2(C)O[C@@]3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)CC21,0
|
189 |
+
CCC(C)C1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,0
|
190 |
+
C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0
|
191 |
+
CC(C)[C@@]1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)O[C@@]2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,0
|
192 |
+
CN1C[C@H](C[C@@H](C#N)C(N)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0
|
193 |
+
CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0
|
194 |
+
CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,1
|
195 |
+
CO[C@]12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,0
|
196 |
+
COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,1
|
197 |
+
COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,1
|
198 |
+
COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,1
|
199 |
+
COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,1
|
200 |
+
COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,1
|
201 |
+
NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,1
|
202 |
+
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0
|
203 |
+
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,1
|
204 |
+
C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,0
|
205 |
+
C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12,1
|
206 |
+
CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C,0
|
207 |
+
N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,0
|
208 |
+
Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,0
|
209 |
+
CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,0
|
210 |
+
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,1
|
211 |
+
C[C@H](N)C(=O)N[C@@H](C)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,1
|
212 |
+
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1
|
213 |
+
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,1
|
214 |
+
O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,0
|
215 |
+
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1CN,1
|
216 |
+
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,1
|
217 |
+
NC(=O)CN1CCCC1=O,0
|
218 |
+
CC[C@]1(O)C(=O)OCc2c1c(N)c1n(c2=O)Cc2cc3ccccc3nc2-1,1
|
219 |
+
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,1
|
220 |
+
CCc1c2c(nc3ccccc13)-c1c(N)c3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC,1
|
221 |
+
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,1
|
222 |
+
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,1
|
223 |
+
CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,1
|
224 |
+
CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1,0
|
225 |
+
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,1
|
226 |
+
C1CNCCN1,0
|
227 |
+
CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,1
|
228 |
+
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,1
|
229 |
+
COc1c2occc2cc2ccc(=O)oc12,0
|
230 |
+
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,0
|
231 |
+
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)CC3OC1CC(N)C(O)C(C)O1,1
|
232 |
+
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,1
|
233 |
+
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O,1
|
234 |
+
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,1
|
235 |
+
NC(=O)N[C@@H]1NC(=O)NC1=O,0
|
236 |
+
NC(=O)N[C@@H]1NC(=O)[N-]C1=O,0
|
237 |
+
N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-],1
|
238 |
+
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,0
|
239 |
+
O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,0
|
240 |
+
Cc1c(O)c(=O)ccn1C,1
|
241 |
+
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1,0
|
242 |
+
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,0
|
243 |
+
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1,0
|
244 |
+
CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)C1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F,0
|
245 |
+
C=CC1C[C@]1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,0
|
246 |
+
CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0
|
247 |
+
CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C,1
|
248 |
+
NC(N)=NC[C@@H]1COC2(CCCCC2)O1,0
|
249 |
+
Nc1nnc(N)[nH]1,1
|
250 |
+
Cl/C=C/C[N+]12CN3CN(CN(C3)C1)C2,0
|
251 |
+
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,1
|
252 |
+
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,0
|
253 |
+
OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O,0
|
254 |
+
CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,0
|
255 |
+
Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0
|
256 |
+
CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,0
|
257 |
+
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,1
|
258 |
+
S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0
|
259 |
+
COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1,0
|
260 |
+
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,0
|
261 |
+
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@H](C)C[C@@H]2C(=O)O)C1,1
|
262 |
+
CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,0
|
263 |
+
O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,1
|
264 |
+
N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O,0
|
265 |
+
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,0
|
266 |
+
CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC,0
|
267 |
+
Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C,0
|
268 |
+
COC1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1O[C@@]2(C)C(O)C(N(C)C)C1O,1
|
269 |
+
CN[C@@]1(C)[C@H]2CC[C@@H](C2)C1(C)C,0
|
270 |
+
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,1
|
271 |
+
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,1
|
272 |
+
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,0
|
273 |
+
CC(=O)Oc1cc2c(s1)CCN([C@@H](C(=O)C1CC1)c1ccccc1F)C2,1
|
274 |
+
C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,1
|
275 |
+
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,0
|
276 |
+
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,1
|
277 |
+
CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1,0
|
278 |
+
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,1
|
279 |
+
CC(c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,0
|
280 |
+
C[C@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F,1
|
281 |
+
C=C1CCN(C(C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1,0
|
282 |
+
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1
|
283 |
+
S=P(N1CC1)(N1CC1)N1CC1,1
|
284 |
+
CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0
|
285 |
+
C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,0
|
286 |
+
C[C@H]1CC(=O)NN=C1c1cc(-n2ccnc2)cs1,0
|
287 |
+
NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@H]([C@H]2CCN=C(N)N2)NC(=O)/C(=C\NC(N)=O)NC1=O,0
|
288 |
+
N=C1N[C@@H](O)C[C@H]([C@@H]2NC(=O)/C(=C\NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)N1,0
|
289 |
+
NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](N)CNC(=O)[C@@H]([C@@H]2CCN=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC1=O,1
|
290 |
+
Cc1ccc(/C=C2/C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1,0
|
291 |
+
CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2,0
|
292 |
+
CC1(C)C2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2,0
|
293 |
+
Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,0
|
294 |
+
CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,0
|
295 |
+
O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,0
|
296 |
+
CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,0
|
297 |
+
CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C,1
|
298 |
+
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C,0
|
299 |
+
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,1
|
300 |
+
C=CC1C2CCN1C(C(O)c1ccnc3ccc(OC)cc13)C2,1
|
301 |
+
C=CC1C[N@@]2CCC1CC2C(O)c1ccnc2ccccc12,0
|
302 |
+
CCOc1ccc2nccc(C(O)C3CC4CC[N@]3CC4CC)c2c1,0
|
303 |
+
CC1C(c2ccccc2)CC(NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F,0
|
304 |
+
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,0
|
305 |
+
Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,0
|
306 |
+
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1,1
|
307 |
+
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1,1
|
308 |
+
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,0
|
309 |
+
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,0
|
310 |
+
CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)CC(C)C(=O)C(C)C(O)[C@]1(C)O,1
|
311 |
+
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O,1
|
312 |
+
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)[C@]3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,0
|
313 |
+
CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/OCOCCOC)[C@H](C)[C@H](O)[C@]1(C)O,1
|
314 |
+
CN(C)N/N=C1\N=CN=C1C(N)=O,1
|
315 |
+
N#C[C@@H]1CCCN1C(=O)CNC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2,0
|
316 |
+
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2,0
|
317 |
+
CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,0
|
318 |
+
O=C([O-])C(=O)[O-].[NH-][C@@H]1CCCC[C@H]1[NH-].[Pt+4],1
|
319 |
+
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,0
|
320 |
+
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@@H]2[C@H]([C@@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,1
|
321 |
+
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,1
|
322 |
+
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,0
|
323 |
+
CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)(N)C1,0
|
324 |
+
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1,0
|
325 |
+
CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,0
|
326 |
+
C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,0
|
327 |
+
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2,0
|
328 |
+
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,1
|
329 |
+
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,0
|
330 |
+
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O,1
|
331 |
+
Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,1
|
332 |
+
CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,1
|
333 |
+
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,0
|
334 |
+
O=C1N(Cc2ccccc2)[C@H]2[C@H]3CCC[S+]3C[C@@H]2N1Cc1ccccc1,0
|
335 |
+
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0
|
336 |
+
Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1,0
|
337 |
+
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,0
|
338 |
+
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
|
339 |
+
C=CCn1c(N)cc(=O)n(CC)c1=O,0
|
340 |
+
C=C(C)Cn1c(N)cc(=O)n(C)c1=O,0
|
341 |
+
Cn1cc[nH]c1=S,1
|
342 |
+
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,1
|
343 |
+
COC1C(N(C)C(=O)c2ccccc2)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0
|
344 |
+
CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F,0
|
345 |
+
N[C@@H]1CONC1=O,0
|
346 |
+
O=C1NOC[C@H]1/N=C/c1ccc(/C=N/[C@@H]2CONC2=O)cc1,0
|
347 |
+
O=[P@@]1(NCCCl)OCCCN1CCCl,1
|
348 |
+
O=[P@]1(N(CCCl)CCCl)NC(SCCS(=O)(=O)O)CCO1,1
|
349 |
+
O=[P@@]1(N(CCCl)CCCl)NCCCO1,1
|
350 |
+
C=C[C@]1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)C(C)C1O,0
|
351 |
+
C=C[C@]1(C)CC(OC(=O)CSC2CCC(N)CC2O)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)C(C)C1O,0
|
352 |
+
S1SSSSSSS1,0
|
353 |
+
CC(C)NC[C@@H]1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0
|
354 |
+
N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,0
|
355 |
+
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,0
|
356 |
+
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],1
|
357 |
+
CN(C)c1nc(N(C)C)nc(N(C)C)n1,1
|
358 |
+
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,0
|
359 |
+
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,0
|
360 |
+
c1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,1
|
361 |
+
Fc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1,1
|
362 |
+
N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1,0
|
363 |
+
CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,0
|
364 |
+
CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,0
|
365 |
+
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1
|
366 |
+
COc1ccc2[nH]c3c(c2c1)CCN[C@]31CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4,0
|
367 |
+
CC(OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0
|
368 |
+
C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0
|
369 |
+
c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@@H]3C1,1
|
370 |
+
COc1cc([C@H]2c3cc4c(cc3[C@H](O[C@H]3O[C@@H]5CO[C@@H](C)O[C@@H]5[C@@H](O)[C@H]3O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O,1
|
371 |
+
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,1
|
372 |
+
COc1cc([C@H]2c3cc4c(cc3[C@H](O[C@H]3O[C@H]5CO[C@H](C)O[C@H]5[C@@H](O)[C@H]3O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,1
|
373 |
+
COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H](O)[C@H](O)[C@H]5O[C@H](c6cccs6)OC[C@@H]35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,1
|
374 |
+
O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)[O-])Cc2cc(CCC(=O)O)ccc2O)CC(=O)[O-])c1)C(=O)O)C(=O)[O-],0
|
375 |
+
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,1
|
376 |
+
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],1
|
377 |
+
CC(C)C[C@@H](N(C)C)C1(c2ccc(Cl)cc2)CCC1,1
|
378 |
+
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,0
|
379 |
+
COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C,0
|
380 |
+
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,0
|
381 |
+
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,0
|
382 |
+
COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,0
|
383 |
+
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,0
|
384 |
+
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,1
|
385 |
+
CCC[C@@]1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,0
|
386 |
+
CCC[C@@]1(CCc2ccccc2)CC([O-])=C([C@H](CC)c2cccc(N=S(=O)([O-])c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,1
|
387 |
+
CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,0
|
388 |
+
C[C@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,1
|
389 |
+
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12,0
|
390 |
+
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CC[C@@H](C(=O)N(C)C)N3)[C@H](C)[C@H]12,1
|
391 |
+
O=C(O)c1nc(=O)[nH]c(=O)[nH]1,0
|
392 |
+
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,0
|
393 |
+
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,0
|
394 |
+
Cc1ccc(-c2ccc(C)cn2)nc1,0
|
395 |
+
COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,0
|
396 |
+
C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1,0
|
397 |
+
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1,1
|
398 |
+
CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,0
|
399 |
+
CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,0
|
400 |
+
COC1=CC(=O)O[C@@H](/C=C/C2=CCCC=C2)C1,0
|
401 |
+
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,1
|
402 |
+
O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,0
|
403 |
+
CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,0
|
404 |
+
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,0
|
405 |
+
O=C(O)CSCC(=O)N[C@@H]1CCSC1=O,0
|
406 |
+
COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF,0
|
407 |
+
NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,0
|
408 |
+
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,0
|
409 |
+
O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,0
|
410 |
+
NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,0
|
411 |
+
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,1
|
412 |
+
CCC1C2CC3C4N(C)c5ccccc5[C@]45CC(C2C5O)N3C1O,0
|
413 |
+
C1N2CN3CN1CN(C2)C3,0
|
414 |
+
CCCSc1nc(N[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@H](O)[C@@H]3O)c2n1,1
|
415 |
+
CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,0
|
416 |
+
CNC1C(O)C(NC)C2O[C@@]3(O)C(=O)CC(C)OC3OC2C1O,0
|
417 |
+
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,1
|
418 |
+
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0
|
419 |
+
C/C=C(/C)C(=O)OC1C(C)=C[C@]23C(=O)C(C=C(CO)C(O)[C@]12O)C1C(CC3C)C1(C)C,0
|
420 |
+
CCCCN(CCCC)C[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,0
|
421 |
+
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1,0
|
422 |
+
O=c1[nH]c2cc(Cl)ccc2o1,0
|
423 |
+
O=c1[nH]c2cc(Cl)c(Br)cc2o1,0
|
424 |
+
O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21,0
|
425 |
+
NCCc1ccn[nH]1,0
|
426 |
+
NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl,0
|
427 |
+
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,0
|
428 |
+
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,0
|
429 |
+
COC(F)(F)C(Cl)Cl,0
|
430 |
+
FC(F)(F)[C@H](Cl)Br,0
|
431 |
+
FC(F)O[C@H](F)C(F)(F)F,1
|
432 |
+
FC(F)OC(F)(F)[C@H](F)Cl,0
|
433 |
+
O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,0
|
434 |
+
O=[N+]([O-])C(Br)(CO)CO,0
|
435 |
+
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,0
|
436 |
+
CC(C)(O)C(Cl)(Cl)Cl,0
|
437 |
+
O=P(O)(O)OP(=O)(O)O,0
|
438 |
+
CC(O)(P(=O)(O)O)P(=O)(O)O,1
|
439 |
+
NCCC(O)(P(=O)([O-])O)P(=O)([O-])O,1
|
440 |
+
NCCCNCCSP(=O)(O)O,1
|
441 |
+
NCCNCCNCCN,0
|
442 |
+
NCCS,1
|
443 |
+
NCCN,0
|
444 |
+
ClC=C(Cl)Cl,0
|
445 |
+
[O-][Cl+][O-],0
|
446 |
+
O=S([O-])O,0
|
447 |
+
FC(F)CC(F)(F)F,0
|
448 |
+
FCOC(C(F)(F)F)C(F)(F)F,0
|
449 |
+
FCC(F)(F)F,0
|
450 |
+
N#CCC[C@](Br)(C#N)CBr,0
|
451 |
+
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
|
452 |
+
FC(F)(F)C(F)(F)C(F)(F)F,1
|
453 |
+
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0
|
454 |
+
ClC(Cl)Cl,0
|
455 |
+
O=N[O-],1
|
456 |
+
CNC(=S)NCO,0
|
457 |
+
C[S+](C)[O-],1
|
458 |
+
[O-][Cl+2]([O-])O,0
|
459 |
+
CC[N+](=O)[O-],1
|
460 |
+
[Pt+4],1
|
461 |
+
ClCCl,1
|
462 |
+
NCC1CCC(C(=O)O)CC1,0
|
463 |
+
Cc1ncc[nH]1,1
|
464 |
+
COc1c(C)cc(N(CCCl)CCCl)c2ccccc12,1
|
465 |
+
Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-],0
|
466 |
+
O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,0
|
467 |
+
Nc1[nH]c(=O)ncc1F,1
|
468 |
+
O=c1[nH]cc(F)c(=O)[nH]1,1
|
469 |
+
NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,1
|
470 |
+
COC1OC2O[C@@]3(C)CCC4C(C)CCC(C1C)[C@@]24OO3,0
|
471 |
+
CC1CCC2C(C)C(=O)OC3O[C@@]4(C)CCC1[C@]32OO4,0
|
472 |
+
CC1CCC2C(C)C(OCc3ccc(C(=O)O)cc3)OC3O[C@@]4(C)CCC1[C@]32OO4,0
|
473 |
+
CCOC1OC2O[C@@]3(C)CCC4C(C)CCC(C1C)[C@@]24OO3,0
|
474 |
+
NC1(C(=O)O)CC(F)C1,0
|
475 |
+
O=C1[C@@H](N(CO)C(=O)NCO)N(CO)C(=O)N1CO,0
|
476 |
+
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,1
|
477 |
+
CCC[C@H]1C[C@@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,1
|
478 |
+
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,1
|
479 |
+
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0
|
480 |
+
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,0
|
481 |
+
Cc1occc(=O)c1[O-],0
|
482 |
+
CC1OC(C)OC(C)O1,0
|
483 |
+
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0
|
484 |
+
C1=C/C(=C2\N=c3cnc4c(c3=N2)COCC4)NO1,1
|
485 |
+
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,0
|
486 |
+
CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)OCC3,1
|
487 |
+
O=c1nc[nH]c2[nH]ncc12,1
|
488 |
+
N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,0
|
489 |
+
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O,1
|
490 |
+
COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O,0
|
491 |
+
Cc1ncc(OC[C@@]2(c3cccc(F)c3)CC2C(=O)Nc2ccc(F)cn2)c(C)n1,0
|
492 |
+
Cn1sc(Cl)cc1=O,0
|
493 |
+
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,1
|
494 |
+
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2C13)OCO4,0
|
495 |
+
N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,0
|
496 |
+
Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1,0
|
497 |
+
C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1,0
|
498 |
+
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,1
|
499 |
+
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,1
|
500 |
+
CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0
|
501 |
+
CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1,0
|
502 |
+
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,1
|
503 |
+
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N,0
|
504 |
+
CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,0
|
505 |
+
O=c1cc(O)c(Cl)c[nH]1,0
|
506 |
+
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@H](C)[C@H]4CC[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O,1
|
507 |
+
CC(=O)O[C@H]1C[C@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,1
|
508 |
+
NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,0
|
509 |
+
CCCc1cc(=O)[nH]c(=S)[nH]1,1
|
510 |
+
O=c1cc[nH]c(=S)[nH]1,1
|
511 |
+
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0
|
512 |
+
O=C1CC2OCC=C3CN4CC[C@]56c7ccccc7N1C5C2C3CC46,1
|
513 |
+
CC[C@H]1CCC[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,0
|
514 |
+
FS(F)(F)(F)(F)F,0
|
515 |
+
IC(I)I,0
|
516 |
+
[C-]#[N+]CC(C)(C)OC,0
|
517 |
+
SC1NCNC2NCNC12,1
|
518 |
+
O=c1cc([O-])c1=O,1
|
519 |
+
Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,1
|
520 |
+
O=C1CC(=O)NC(=O)N1,1
|
521 |
+
O=C1N[C@@H]([C@H]2CC[C@H](Cl)CN2)C(=O)N[C@H]1[C@H]1CC[C@@H](Cl)CN1,1
|
522 |
+
O=C1C=CC(=O)C=C1,1
|
523 |
+
CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O,1
|
524 |
+
c1ccccc1,1
|
525 |
+
Cc1cc(C2=C(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)C(C)(C)CC(C)(C)C2)ccc1F,0
|
526 |
+
CN1CCC/C1=N\C(=Nc1ccccc1)N1CCCC1,0
|
527 |
+
CN1CCC/C1=N\C(=Nc1ccccc1)N1CCOCC1,0
|
528 |
+
CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C,0
|
529 |
+
C#CC(C)(C)N(C)C(C)(C)C,0
|
530 |
+
O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,0
|
531 |
+
O=C(c1ccccc1)c1cccc(NC(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c1,0
|
532 |
+
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O,0
|
533 |
+
CN1C(C)(C)CCCC1(C)C,0
|
534 |
+
CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCCS1,0
|
535 |
+
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C2C[C@]34O[C@]5(O)C(OC(=O)[C@@](C)(O)CC)CC[C@@]3(C)C5C(OC(C)=O)C(OC(C)=O)C4[C@@]21O,0
|
536 |
+
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C2C[C@]34O[C@]5(O)C(OC(=O)[C@](C)(O)C(C)O)CC[C@@]3(C)C5C(OC(C)=O)C(OC(C)=O)C4[C@@]21O,0
|
537 |
+
CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21,0
|
538 |
+
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O,0
|
539 |
+
CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](N2CCCC2=O)[C@@H]1O,0
|
540 |
+
CCC(C)(C)N/C(N)=N/C#N,0
|
541 |
+
CC(C)(C)CC(C)(C)NC(=N)N,0
|
542 |
+
CCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1,0
|
543 |
+
CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1,0
|
544 |
+
CCO[C@@H](C)C(/C=N/NC(N)=S)=N\NC(N)=S,0
|
545 |
+
CC(C)=CC(C)=NN=c1[nH]ncc2ccccc12,0
|
546 |
+
CC(=O)OC1C2CCC3[C@@](C)(O)C4CC(O)C(C)(C)[C@@]4(O)C(O)C[C@@]13C[C@@]2(C)O,0
|
547 |
+
ClCC1C(CCl)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl,0
|
548 |
+
CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21,0
|
549 |
+
CC(C)N1C[C@@H](O)C2=C/C(=N\NC(N)=O)C(=O)C=C21,0
|
550 |
+
COc1ccc(C(=O)/N=c2\[cH-][n+](N3[C@H](C)CCC[C@@H]3C)no2)cc1,0
|
551 |
+
Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O,0
|
552 |
+
CCC[C@]1(C2=NCCN2)Cc2cccc3c2N1CC3,0
|
553 |
+
CC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CCN(CCC1)C42,0
|
554 |
+
CCOC(=O)/C=C1\S[C@H](N2CCCCC2)C(=O)N1CC,0
|
555 |
+
O=[P@H](O)[C@@H](O)[C@@H]1CC=CCC1,0
|
556 |
+
CCCc1cc2c(O)c(C(=O)OC)cnc2cc1N(CC)CC,0
|
557 |
+
CCC#CC[C@@H](C)[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/COCC(=O)O)C[C@H]2C[C@H]1O,0
|
558 |
+
CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,0
|
559 |
+
N#Cc1ccc(S[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1,0
|
560 |
+
CN1CC(=O)NC(=O)N1c1cc(Cl)c(Oc2ccc(S(C)(=O)=O)cc2)c(Cl)c1,0
|
561 |
+
C[C@@H]1CCCC(C)(C)[C@@H]1CC[C@@H](C)[N+](C)(C)CCCCCC[N+](C)(C)[C@@H](C)CC[C@H]1[C@@H](C)CCCC1(C)C,0
|
562 |
+
CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1,0
|
563 |
+
C1COC(NC(C2CC2)C2CC2)=N1,0
|
564 |
+
NC(=O)C1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,0
|
565 |
+
O=c1[n-]c(=O)n(Cl)c(=O)n1Cl,0
|
566 |
+
C=C/C=C(\C)O[C@H]1CC[C@H](NC[C@@H]2CCc3sc(C)cc3C2=O)[C@@H]1O,0
|
567 |
+
CC(C)(C)c1cc(CN)c(O)c(S(C)(=O)=O)c1,0
|
568 |
+
CC1C(=O)CC2CC1OO[C@@]2(C)C=Cc1ccc(C(F)(F)F)cc1C(F)(F)F,0
|
569 |
+
CCOC[C@H]1COc2c(cc3[nH]cc(C(=O)OCC)c(=O)c3c2Cl)O1,0
|
570 |
+
CCN1CCN(C(C)C)[C@@H]2CCn3c(c(C)c4ccccc43)[C@H]21,0
|
571 |
+
CC1=Nc2ccccc2S(=O)(=O)N1,0
|
572 |
+
COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2,1
|
573 |
+
CN[C@H](C)CC1CCCCC1,0
|
574 |
+
C/C=C1\C2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,0
|
575 |
+
O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,0
|
576 |
+
COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O,0
|
577 |
+
CN[C@@]1(c2ccccc2Cl)CCCCC1=O,0
|
578 |
+
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,1
|
579 |
+
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,0
|
580 |
+
C[n+]1ccc(-c2cc[n+](C)cc2)cc1,1
|
581 |
+
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,1
|
582 |
+
O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1,0
|
583 |
+
c1ccc([C@@H]2CN3CCSC3=N2)cc1,1
|
584 |
+
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,1
|
585 |
+
O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1,0
|
586 |
+
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,1
|
587 |
+
C[C@@H]1O[C@@H]1P(=O)([O-])O,1
|
588 |
+
CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,0
|
589 |
+
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,0
|
590 |
+
CCc1c(C)[nH]c2c1C(=O)[C@@H](CN1CCOCC1)CC2,0
|
591 |
+
N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,0
|
592 |
+
CC(C)O[P@@](C)(=O)F,1
|
593 |
+
CCOCCP(CCOCC)CCP(CCOCC)CCOCC,0
|
594 |
+
O=S([O-])([O-])=S,0
|
595 |
+
[N-]=[N+]=O,1
|
HematoxLong2023/train.csv
ADDED
@@ -0,0 +1,1789 @@
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|
1 |
+
SMILES,Y
|
2 |
+
CC(C)NC[C@H](O)c1ccc(O)c(O)c1,0
|
3 |
+
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,1
|
4 |
+
CCOC(=O)O[C@]1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C,0
|
5 |
+
COC(=O)c1ccccc1O,0
|
6 |
+
Cc1ccccc1OC[C@H](O)CO,0
|
7 |
+
Cc1cccc(C)c1OC[C@H](C)N,1
|
8 |
+
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0
|
9 |
+
O=C(O)[C@H](O)c1ccccc1,0
|
10 |
+
C/N=C(\NC)NCc1ccccc1,0
|
11 |
+
CC1CC2C3C(Cl)CC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)CO,0
|
12 |
+
CC(=O)N(C[C@H](O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC[C@H](O)CO)c1I,0
|
13 |
+
Oc1ccccc1,1
|
14 |
+
CCCCOCCOC(=O)c1cccnc1,0
|
15 |
+
COc1ccccc1O,0
|
16 |
+
CNC[C@H](O)c1ccc(O)c(O)c1,0
|
17 |
+
O=C(OCCO)c1ccccc1O,0
|
18 |
+
O=C(NCCO[N+](=O)[O-])c1cccnc1,0
|
19 |
+
COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1,0
|
20 |
+
NC(=O)OCC(COC(N)=O)c1ccccc1,1
|
21 |
+
CCN(CC)c1ccc(N)cc1,1
|
22 |
+
COc1ccccc1NC(=O)/C(N=O)=C(/C)O,0
|
23 |
+
CCOC(=O)/C=C/c1ccc(O)c(OC)c1,0
|
24 |
+
Oc1cccc(O)c1,0
|
25 |
+
CNCCc1ccccn1,0
|
26 |
+
NNC(=O)c1ccncc1,1
|
27 |
+
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,0
|
28 |
+
C[C@H](N)[C@H](O)c1cccc(O)c1,0
|
29 |
+
C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)OCCl,0
|
30 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)OCCBr)c35)[nH]c2c(OC)c1OC,1
|
31 |
+
COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O,0
|
32 |
+
CC(C)N[C@H](C)Cc1ccc(I)cc1,0
|
33 |
+
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0
|
34 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(CO)c35)[nH]c2c(OC)c1OC,1
|
35 |
+
Cc1ccc(C(C)C)c(O)c1,0
|
36 |
+
N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1,0
|
37 |
+
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
|
38 |
+
OCCOc1ccccc1,0
|
39 |
+
CCCCCCCN(CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1,0
|
40 |
+
Nc1ccncc1,0
|
41 |
+
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0
|
42 |
+
CN(C(=O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I,0
|
43 |
+
CN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O,1
|
44 |
+
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0
|
45 |
+
CN[C@H](C)Cc1ccccc1OC,0
|
46 |
+
CCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C,0
|
47 |
+
CCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
48 |
+
CC(=O)N(C[C@H](C)C(=O)O)c1c(I)cc(I)c(N)c1I,0
|
49 |
+
CC[N+](C)(C)c1cccc(O)c1,0
|
50 |
+
NC(=O)OC[C@H](N)Cc1ccccc1,0
|
51 |
+
O=C/C=C/c1ccccc1,0
|
52 |
+
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,0
|
53 |
+
O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1,1
|
54 |
+
CC(=O)C1CCC2C3CC(C)C4=CC(=O)CC[C@]4(C)C3C(O)C[C@]12C,0
|
55 |
+
NC(=O)c1ccccc1O,0
|
56 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)NCCCl)cc(c23)C1=O,1
|
57 |
+
OCc1ccccc1,0
|
58 |
+
CC(=O)Oc1ccccc1C(=O)O,1
|
59 |
+
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0
|
60 |
+
CCCC[C@@H](CC)COC(=O)c1ccc(N(C)C)cc1,0
|
61 |
+
CC(=O)Nc1ccc(O)cc1,1
|
62 |
+
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0
|
63 |
+
O=C(O)Cc1ccccc1,0
|
64 |
+
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,0
|
65 |
+
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0
|
66 |
+
CC1CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@]2(C)C1C(=O)CO,0
|
67 |
+
CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1,0
|
68 |
+
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C,0
|
69 |
+
CC1CC2C(C(O)C[C@@]3(C)C2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12,0
|
70 |
+
CC(C)NC[C@H](O)c1cc(O)cc(O)c1,0
|
71 |
+
C[C@]12C=CC(=O)C=C1CCC1C3CC(O)[C@](O)(C(=O)CO)[C@@]3(C)CC(O)[C@@]12F,0
|
72 |
+
CCCCCC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C,0
|
73 |
+
CC(=O)Nc1ccccc1,1
|
74 |
+
CC(=O)OCC(=O)[C@@]1(O)C(C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0
|
75 |
+
CCCN[C@@H](C)C(=O)Nc1ccccc1C,0
|
76 |
+
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)CCl,0
|
77 |
+
O=S(=O)([O-])c1ccc(O)cc1,0
|
78 |
+
COCCO[C@H](C)C/N=C(\O)c1ccccc1OCC(=O)[O-],0
|
79 |
+
CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C,0
|
80 |
+
Clc1ccc([C@@H](c2ccccc2Cl)C(Cl)Cl)cc1,1
|
81 |
+
C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO,0
|
82 |
+
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1,0
|
83 |
+
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)n1,0
|
84 |
+
CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,0
|
85 |
+
CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C,0
|
86 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(Cl)c35)[nH]c2c(OC)c1OC,1
|
87 |
+
NNCCc1ccccc1,0
|
88 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)O)c35)[nH]c2c(OC)c1OC,1
|
89 |
+
Nc1ccc(O)c(C(=O)O)c1,1
|
90 |
+
O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,0
|
91 |
+
NCCc1ccc(O)c(O)c1,0
|
92 |
+
CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,0
|
93 |
+
CNC(C)(C)Cc1ccccc1,0
|
94 |
+
CCCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C,0
|
95 |
+
COc1ccccc1OC[C@H](O)CO,0
|
96 |
+
CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C,0
|
97 |
+
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O,1
|
98 |
+
CC[N+](C)(C)Cc1ccccc1Br,0
|
99 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC=O)cc(c23)C1=O,1
|
100 |
+
CC(C)c1cccc(C(C)C)c1O,0
|
101 |
+
CN[C@H](C)Cc1ccccc1,0
|
102 |
+
C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O,1
|
103 |
+
C[C@@H](c1ccccc1)c1ccc(O)cc1O,0
|
104 |
+
CCC(=O)O[C@]1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0
|
105 |
+
N=C(N)NCc1cccc(I)c1,0
|
106 |
+
CCCC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O,1
|
107 |
+
NC[C@H](CC(=O)O)c1ccc(Cl)cc1,0
|
108 |
+
NC(=O)c1cccnc1,0
|
109 |
+
O=C([O-])CNC(=O)c1ccccc1I,0
|
110 |
+
CCN(CC)CCNC(=O)c1ccc(N)cc1,1
|
111 |
+
CCOCCOC(=O)/C=C/c1ccc(OC)cc1,0
|
112 |
+
COCCc1ccc(OC[C@H](O)CNC(C)C)cc1,1
|
113 |
+
CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0
|
114 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(I)c35)[nH]c2c(OC)c1OC,1
|
115 |
+
CCCCCCc1ccc(O)cc1O,0
|
116 |
+
Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0
|
117 |
+
C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COP(=O)(O)O,0
|
118 |
+
C#CCN(C)Cc1ccccc1,0
|
119 |
+
C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COP(=O)(O)O,0
|
120 |
+
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C,0
|
121 |
+
CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C,0
|
122 |
+
C[C@]12C=CC(=O)C=C1C(F)CC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO,0
|
123 |
+
CCN(CC)[C@H](C)C(=O)c1ccccc1,1
|
124 |
+
Nc1ccc(N)cc1,0
|
125 |
+
C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN,0
|
126 |
+
CN(C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1,0
|
127 |
+
C=CCOc1ccccc1OC[C@@H](O)CNC(C)C,0
|
128 |
+
CC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O,1
|
129 |
+
CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,0
|
130 |
+
CCC(=O)O[C@]1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0
|
131 |
+
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0
|
132 |
+
CCCc1cc(C(N)=S)ccn1,0
|
133 |
+
CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,0
|
134 |
+
CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1,1
|
135 |
+
CCN(C)[C@@H](C)[C@H](O)c1ccccc1,0
|
136 |
+
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0
|
137 |
+
O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O,0
|
138 |
+
CCN(CC)C(=O)c1cccc(C)c1,0
|
139 |
+
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0
|
140 |
+
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1
|
141 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)CCCCl)cc(c23)C1=O,1
|
142 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(Br)c35)[nH]c2c(OC)c1OC,1
|
143 |
+
Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,0
|
144 |
+
CCCCOC(=O)c1ccc(O)cc1,0
|
145 |
+
O=C([O-])c1ccccn1,0
|
146 |
+
CCOc1ccc(C[C@@H](CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,0
|
147 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)C(Cl)(Cl)Cl)cc(c23)C1=O,1
|
148 |
+
C/C=C/c1ccc(O)c(OC)c1,0
|
149 |
+
CCCOC(=O)c1ccc(O)cc1,0
|
150 |
+
CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O,1
|
151 |
+
COc1ccc(O)cc1,0
|
152 |
+
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,1
|
153 |
+
C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,0
|
154 |
+
COc1c(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OC,0
|
155 |
+
CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,0
|
156 |
+
CCCNC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O,1
|
157 |
+
N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O,0
|
158 |
+
C[C@@H]([C@H](O)c1ccccc1)N(C)C,0
|
159 |
+
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,1
|
160 |
+
CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0
|
161 |
+
O=C(CCCCCCC(=O)Nc1ccccc1)NO,1
|
162 |
+
Cc1cccc(C)c1NC(=O)[C@H](C)N,1
|
163 |
+
COC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O,1
|
164 |
+
C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1,1
|
165 |
+
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,0
|
166 |
+
OCc1ccc(Cl)cc1Cl,0
|
167 |
+
CC(=O)N(C[C@H](O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I,0
|
168 |
+
C=CCc1ccc(O)c(OC)c1,0
|
169 |
+
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O,0
|
170 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C=O)c35)[nH]c2c(OC)c1OC,1
|
171 |
+
N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,0
|
172 |
+
COc1ccc(/C=C/C(=O)OCCC(C)C)cc1,0
|
173 |
+
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C,0
|
174 |
+
Nc1ccc(C(=O)NCC(=O)O)cc1,0
|
175 |
+
CCc1cc(C(N)=S)ccn1,0
|
176 |
+
CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,1
|
177 |
+
CC(=O)Oc1cccc(O)c1,0
|
178 |
+
C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C,0
|
179 |
+
NCC1(CC(=O)O)CCCCC1,1
|
180 |
+
CC1CCC(NC(=O)N(CCCl)N=O)CC1,1
|
181 |
+
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,0
|
182 |
+
C[C@]12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O,0
|
183 |
+
C#C[C@]1(O)CCC2C3CCc4cc(OC)ccc4C3CC[C@@]21C,0
|
184 |
+
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,0
|
185 |
+
O=NN(CCCl)C(=O)NC1CCCCC1,1
|
186 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,1
|
187 |
+
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,1
|
188 |
+
C[C@]12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,0
|
189 |
+
CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C,0
|
190 |
+
COc1ccc2cccc(CCNC(C)=O)c2c1,0
|
191 |
+
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)CCSC)C2(C)C)c2ncccc2c1,1
|
192 |
+
[O-]c1cccc2cccnc12,0
|
193 |
+
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,1
|
194 |
+
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,1
|
195 |
+
Cc1ncc([N+](=O)[O-])n1C[C@H](C)O,0
|
196 |
+
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(C)C)C2(C)C)c2ncccc2c1,1
|
197 |
+
CC[C@H](C)[C@H](N)C(=O)N1CC(=O)N(CCC[C@H](C)Nc2cc(OC)cc3cccnc23)C1(C)C,1
|
198 |
+
Cc1cc(Br)c(O)c2ncccc12,0
|
199 |
+
CC(C)NC[C@H](O)COc1cccc2ccccc12,1
|
200 |
+
O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,1
|
201 |
+
CN(N=O)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O,1
|
202 |
+
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,0
|
203 |
+
COc1ccc2cc(CCC(C)=O)ccc2c1,1
|
204 |
+
CCN(CCO)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,1
|
205 |
+
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)CN)C2(C)C)c2ncccc2c1,1
|
206 |
+
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,0
|
207 |
+
Oc1c(I)cc(I)c2cccnc12,1
|
208 |
+
CN(C)C(=O)Oc1ccc[n+](C)c1,0
|
209 |
+
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0
|
210 |
+
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1OO,1
|
211 |
+
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,0
|
212 |
+
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,0
|
213 |
+
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0
|
214 |
+
C=C1CCC(O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2C(C)/C=C/C(C)C(C)C,0
|
215 |
+
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,1
|
216 |
+
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O,1
|
217 |
+
C[n+]1ccccc1/C=N/O,0
|
218 |
+
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0
|
219 |
+
Cc1cn([C@@H]2CC[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,1
|
220 |
+
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,1
|
221 |
+
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0
|
222 |
+
CCCCCCCCCCCCCCCC[n+]1ccccc1,0
|
223 |
+
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0
|
224 |
+
C=C1CCC(O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2C(C)CCCC(C)C,0
|
225 |
+
C[C@H](CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,0
|
226 |
+
C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O,0
|
227 |
+
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O,1
|
228 |
+
CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21,0
|
229 |
+
COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,1
|
230 |
+
COc1ccc(C(=O)c2ccccc2O)c(O)c1,0
|
231 |
+
CCOCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl,0
|
232 |
+
C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C(C)/C=C/C(C)C(C)C)CC(O)CC1O,0
|
233 |
+
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,1
|
234 |
+
COc1ccc(C(=O)c2ccccc2)c(O)c1,0
|
235 |
+
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,1
|
236 |
+
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,1
|
237 |
+
CC(C)Nc1ccc(Nc2ccccc2)cc1,0
|
238 |
+
CN(C)CCCN1c2ccccc2Sc2ccccc21,0
|
239 |
+
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@H](O)[C@@H]2F)cc1OO,1
|
240 |
+
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,1
|
241 |
+
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(Br)c24)cc1,1
|
242 |
+
CN(C)CCOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccccc2)cc1,1
|
243 |
+
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1,0
|
244 |
+
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O,1
|
245 |
+
C=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@H]1CN(C(=O)/C=C/c1ccc(OC)cc1)C3=CC2=O,1
|
246 |
+
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC(O)[C@]12C,0
|
247 |
+
CC1(C)OC2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1,0
|
248 |
+
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0
|
249 |
+
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O,0
|
250 |
+
CCC1C(O)C2C(CC[C@]3(C)C(C(C)CCC(=O)O)CCC23)[C@@]2(C)CCC(O)CC12,0
|
251 |
+
CCCC1OC2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1,0
|
252 |
+
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@H]1CN(C(=O)/C=C/c1ccc(OC)cc1)C3=CC2=O,1
|
253 |
+
CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1
|
254 |
+
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,0
|
255 |
+
CC(=O)OCC(=O)[C@@]12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]12C,0
|
256 |
+
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC(O)[C@]12C,0
|
257 |
+
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,1
|
258 |
+
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0
|
259 |
+
CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,1
|
260 |
+
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,1
|
261 |
+
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0
|
262 |
+
CN(C)C[C@H](c1ccc(O)cc1)C1(O)CCCCC1,0
|
263 |
+
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,1
|
264 |
+
CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,0
|
265 |
+
CN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5,0
|
266 |
+
CCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1,0
|
267 |
+
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0
|
268 |
+
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],1
|
269 |
+
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@@]21C,0
|
270 |
+
O=[N+]([O-])c1ccc(-c2ccccc2)cc1,0
|
271 |
+
Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0
|
272 |
+
CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,0
|
273 |
+
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1,0
|
274 |
+
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]c(C)c(C(C)=O)c24)cc1,1
|
275 |
+
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,0
|
276 |
+
Cn1c(=O)c2c(ncn2C)n(C)c1=O,1
|
277 |
+
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1,0
|
278 |
+
CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,1
|
279 |
+
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,0
|
280 |
+
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,0
|
281 |
+
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,1
|
282 |
+
CCOC(=O)c1ccc(NC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1,1
|
283 |
+
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,0
|
284 |
+
Nc1nc2c(ncn2COCCO)c(=O)[nH]1,1
|
285 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(Cl)cc4)cc(c23)C1=O,1
|
286 |
+
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]c(C)c(C)c24)cc1,1
|
287 |
+
C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,0
|
288 |
+
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,0
|
289 |
+
Oc1ccc(OCc2ccccc2)cc1,0
|
290 |
+
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]c(C)cc24)cc1,1
|
291 |
+
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,0
|
292 |
+
Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1,1
|
293 |
+
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,1
|
294 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O,1
|
295 |
+
C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5,0
|
296 |
+
CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0
|
297 |
+
CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,1
|
298 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(C#N)cc4)cc(c23)C1=O,1
|
299 |
+
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl,1
|
300 |
+
COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1,1
|
301 |
+
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,0
|
302 |
+
CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,0
|
303 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,1
|
304 |
+
CC1CC2C(C(=O)C[C@@]3(C)C2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,0
|
305 |
+
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)cc1,0
|
306 |
+
CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,1
|
307 |
+
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1O,0
|
308 |
+
CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1,0
|
309 |
+
COc1cc(/C=N/c2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc(OC)c1OC,1
|
310 |
+
CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,1
|
311 |
+
Nc1ncnc2nc[nH]c12,0
|
312 |
+
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,1
|
313 |
+
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0
|
314 |
+
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,0
|
315 |
+
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,0
|
316 |
+
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0
|
317 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=S)Nc4ccc(Cl)cc4)cc(c23)C1=O,1
|
318 |
+
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,1
|
319 |
+
COc1cc2cc(C(=O)N3C[C@@H]4C[C@]45C3=CC(=O)c3[nH]c(C)c(C(C)=O)c35)[nH]c2c(OC)c1OC,1
|
320 |
+
NC(=O)c1cnccn1,1
|
321 |
+
c1ccc(CC2=NCCN2)cc1,0
|
322 |
+
CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,1
|
323 |
+
O=P(O)(O)OC[C@H]1O[C@H](O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,0
|
324 |
+
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,0
|
325 |
+
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,0
|
326 |
+
COc1cc2cc(C(=O)N3C[C@@H]4C[C@]45C3=CC(=O)c3[nH]c(C)c(CN(C)C)c35)[nH]c2c(OC)c1OC,1
|
327 |
+
C[C@@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C)(C)C1,0
|
328 |
+
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N)CC2,1
|
329 |
+
CN(C)CCN1C(=O)c2cccc3cc(/N=C/c4ccc(C#N)cc4)cc(c23)C1=O,1
|
330 |
+
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,1
|
331 |
+
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,1
|
332 |
+
N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1,0
|
333 |
+
O=C(Oc1ccccc1)c1ccccc1O,0
|
334 |
+
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0
|
335 |
+
O=C(Oc1ccccc1C(=O)O)c1ccccc1O,0
|
336 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=S)Nc4ccc(C#N)cc4)cc(c23)C1=O,1
|
337 |
+
C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,0
|
338 |
+
CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21,1
|
339 |
+
OC[C@@H]1OCC(F)(F)[C@@H]1O,1
|
340 |
+
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,1
|
341 |
+
CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OC[C@](C)(O)C(NC)C1O,0
|
342 |
+
C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12,0
|
343 |
+
Cn1nnc2c(C(N)=O)ncn2c1=O,1
|
344 |
+
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,0
|
345 |
+
CC1=CC(=O)c2ccccc2C1=O,0
|
346 |
+
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CC[C@@]5(C)C(CCC6C5CC[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)OC3C)OC2C)CC(O)C1O,0
|
347 |
+
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,1
|
348 |
+
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,0
|
349 |
+
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,0
|
350 |
+
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,1
|
351 |
+
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,0
|
352 |
+
COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O,1
|
353 |
+
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,0
|
354 |
+
C[C@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0
|
355 |
+
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,0
|
356 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0
|
357 |
+
O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1,0
|
358 |
+
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,1
|
359 |
+
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,0
|
360 |
+
N=c1nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2,1
|
361 |
+
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,1
|
362 |
+
C=CCN1CC[C@]23CCCCC2C1Cc1ccc(O)cc13,0
|
363 |
+
O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,1
|
364 |
+
CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O,1
|
365 |
+
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1,1
|
366 |
+
C=C1CCC(O)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)CCCC(C)C,0
|
367 |
+
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,1
|
368 |
+
CC(C)(C)c1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,0
|
369 |
+
Cc1cc(=O)n(-c2ccccc2)n1C,0
|
370 |
+
COc1ccc(CC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1,1
|
371 |
+
CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C,0
|
372 |
+
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,1
|
373 |
+
CN1CCN(C(c2ccccc2)c2ccccc2)CC1,1
|
374 |
+
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,0
|
375 |
+
Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,0
|
376 |
+
CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,0
|
377 |
+
CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O,1
|
378 |
+
Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1,0
|
379 |
+
CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O,0
|
380 |
+
CO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](OC)[C@@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H](O)[C@H]1NOS(=O)(=O)[O-],1
|
381 |
+
CN(C)CCN1C(=O)c2cccc3cc(NCc4ccc5c(c4)OCO5)cc(c23)C1=O,1
|
382 |
+
Nc1nc(=S)c2[nH]cnc2[nH]1,0
|
383 |
+
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0
|
384 |
+
NNc1nncc2ccccc12,1
|
385 |
+
CO/N=C/c1c(C)[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O,1
|
386 |
+
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1
|
387 |
+
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
|
388 |
+
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0
|
389 |
+
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,1
|
390 |
+
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,1
|
391 |
+
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0
|
392 |
+
CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,0
|
393 |
+
O=C(OCc1ccccc1)c1ccc(O)cc1,0
|
394 |
+
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,1
|
395 |
+
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-],1
|
396 |
+
O=C(O)C1(C(=O)O)CCC1,1
|
397 |
+
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C,0
|
398 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,0
|
399 |
+
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,0
|
400 |
+
C=CC[C@]1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O,0
|
401 |
+
CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,0
|
402 |
+
CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@@](O)(C(=O)OC)C(OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1,1
|
403 |
+
CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O,0
|
404 |
+
CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O,0
|
405 |
+
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-],1
|
406 |
+
CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,0
|
407 |
+
Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O,1
|
408 |
+
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,0
|
409 |
+
CCNC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2ccccc2)[C@H](O)C[C@H]1O,1
|
410 |
+
CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,1
|
411 |
+
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,0
|
412 |
+
O=C(O)C1=C/C(=N/Nc2ccc(O)c(C(=O)O)c2)C=CC1=O,1
|
413 |
+
C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CC[C@@]21C,0
|
414 |
+
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,1
|
415 |
+
Clc1cccc(Cl)c1NC1=NCCN1,0
|
416 |
+
NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O1,0
|
417 |
+
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,0
|
418 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,0
|
419 |
+
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,0
|
420 |
+
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,1
|
421 |
+
C#C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,0
|
422 |
+
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0
|
423 |
+
CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,0
|
424 |
+
C[C@H](O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1,0
|
425 |
+
CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,0
|
426 |
+
CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1,1
|
427 |
+
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,0
|
428 |
+
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0
|
429 |
+
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,0
|
430 |
+
CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0
|
431 |
+
C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12,0
|
432 |
+
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,1
|
433 |
+
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,0
|
434 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,0
|
435 |
+
C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)C[C@]5(C)C4CC[C@]3(C)C2OC(C)=O)CCCC1,0
|
436 |
+
CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,0
|
437 |
+
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@@]21C,0
|
438 |
+
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0
|
439 |
+
CCCCOc1ccc(OCCCN2CCOCC2)cc1,0
|
440 |
+
CC(=O)SC1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]34CCC(=O)O4)C12,1
|
441 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)Nc4ccccc4)c35)[nH]c2c(OC)c1OC,1
|
442 |
+
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,0
|
443 |
+
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1
|
444 |
+
CCN1C(=O)N[C@H](c2ccccc2)C1=O,0
|
445 |
+
N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1,0
|
446 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)NC(=O)c4ccccc4)cc(c23)C1=O,1
|
447 |
+
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,1
|
448 |
+
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,1
|
449 |
+
C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0
|
450 |
+
CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1,0
|
451 |
+
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,1
|
452 |
+
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O,0
|
453 |
+
C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21,0
|
454 |
+
COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,0
|
455 |
+
CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,0
|
456 |
+
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,1
|
457 |
+
O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,0
|
458 |
+
CC1CCC(O)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC2C(C)/C=C/C(C)C(C)C,0
|
459 |
+
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0
|
460 |
+
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0
|
461 |
+
C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5,0
|
462 |
+
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,1
|
463 |
+
O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,0
|
464 |
+
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,1
|
465 |
+
c1ccc2c(CC3=NCCN3)cccc2c1,0
|
466 |
+
O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,0
|
467 |
+
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,1
|
468 |
+
O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1,1
|
469 |
+
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,1
|
470 |
+
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0
|
471 |
+
N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,0
|
472 |
+
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,0
|
473 |
+
O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,0
|
474 |
+
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1,1
|
475 |
+
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0
|
476 |
+
CC1(C)OC2CC3C4CC(F)C5=CC(=O)CC[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1,0
|
477 |
+
O[C@](CCN1CCCCC1)(c1ccccc1)C1CCCC1,0
|
478 |
+
CCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,1
|
479 |
+
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,1
|
480 |
+
C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C(C)/C=C/C(O)C2CC2)CC(O)CC1O,0
|
481 |
+
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0
|
482 |
+
C[C@@]12CC[C@H]3C(=CCc4cc(OS(=O)(=O)O)ccc43)[C@@H]1CCC2=O,1
|
483 |
+
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,1
|
484 |
+
O=c1cc(-c2ccccc2)oc2ccccc12,0
|
485 |
+
CC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0
|
486 |
+
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@]12C,0
|
487 |
+
C[N+]1(C)CCN(C[C@](O)(c2ccccc2)C2CCCCC2)CC1,0
|
488 |
+
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0
|
489 |
+
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2,1
|
490 |
+
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0
|
491 |
+
NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,0
|
492 |
+
C[C@H]1CNCCc2ccc(Cl)cc21,0
|
493 |
+
COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],1
|
494 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C4SCCCS4)c35)[nH]c2c(OC)c1OC,1
|
495 |
+
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@H]12,0
|
496 |
+
C#C[C@]1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CC[C@@]21C,0
|
497 |
+
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,1
|
498 |
+
CC1=C(C(=O)Nc2ccccc2)SCCO1,0
|
499 |
+
COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12,1
|
500 |
+
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)([O-])O)n1,0
|
501 |
+
CN1CCC[C@@H](CC2c3ccccc3Sc3ccccc32)C1,0
|
502 |
+
C[N+]1(C)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0
|
503 |
+
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,0
|
504 |
+
COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0
|
505 |
+
CCCC[C@@H](CC)COC(=O)/C(C#N)=C(\c1ccccc1)c1ccc(OC)cc1,0
|
506 |
+
CC(C)(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1,0
|
507 |
+
COc1ccc2c3c1OC1C(OC(=O)c4ccccc4)=CCC4C(C2)N(C)CC[C@]314,0
|
508 |
+
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,0
|
509 |
+
COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,0
|
510 |
+
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0
|
511 |
+
CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1,1
|
512 |
+
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,1
|
513 |
+
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,0
|
514 |
+
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,0
|
515 |
+
COc1ccc(CN2CCNCC2)c(OC)c1OC,0
|
516 |
+
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
|
517 |
+
COc1nc2ccc(Br)cc2cc1C(c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,0
|
518 |
+
NC(=O)N1c2ccccc2C=Cc2ccccc21,1
|
519 |
+
CCCCC[C@@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@H]1O,1
|
520 |
+
O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],1
|
521 |
+
O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,1
|
522 |
+
C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0
|
523 |
+
COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,0
|
524 |
+
C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O)C2CC[C@]1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3,0
|
525 |
+
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0
|
526 |
+
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0
|
527 |
+
Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,0
|
528 |
+
C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)C1C5,0
|
529 |
+
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0
|
530 |
+
C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1,0
|
531 |
+
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,0
|
532 |
+
CC[C@@]1(CCC(C)C)C(=O)NC(=O)N=C1[O-],1
|
533 |
+
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0
|
534 |
+
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1
|
535 |
+
Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,1
|
536 |
+
CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0
|
537 |
+
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,0
|
538 |
+
c1ccc2sc(SN3CCOCC3)nc2c1,0
|
539 |
+
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,1
|
540 |
+
C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCC[C@H]21,1
|
541 |
+
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,0
|
542 |
+
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,0
|
543 |
+
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1,0
|
544 |
+
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,1
|
545 |
+
Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0
|
546 |
+
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,0
|
547 |
+
Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,0
|
548 |
+
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,0
|
549 |
+
Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1,0
|
550 |
+
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1,0
|
551 |
+
CC1OC(OC2CC[C@@]3(C)C(CCC4C3CC(O)[C@]3(C)C(C5=CC(=O)OC5)CC[C@]43O)C2)CC(O)C1OC1CC(O)C(OC2CC(O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1,0
|
552 |
+
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,1
|
553 |
+
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,1
|
554 |
+
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,0
|
555 |
+
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO[P@@](=O)(O)O[P@](=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2cc1C,0
|
556 |
+
C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1
|
557 |
+
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,1
|
558 |
+
O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,0
|
559 |
+
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]12C,0
|
560 |
+
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,0
|
561 |
+
C[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2O,0
|
562 |
+
CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)C(O)C(O)C4O)ccc2Cl)cc1,0
|
563 |
+
C[C@H](Oc1c(Cl)cccc1Cl)C1=NCCN1,0
|
564 |
+
C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2,0
|
565 |
+
C[C@]12COC(=O)CC1CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O,0
|
566 |
+
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0
|
567 |
+
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,1
|
568 |
+
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0
|
569 |
+
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O,0
|
570 |
+
CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,0
|
571 |
+
C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]3CO)O[C@H]2CO)[C@H](O)[C@H](O)[C@@H]1N[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O,1
|
572 |
+
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H](C)Cc1ccc(OC)cc1,0
|
573 |
+
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,1
|
574 |
+
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,0
|
575 |
+
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,1
|
576 |
+
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,0
|
577 |
+
CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,0
|
578 |
+
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,1
|
579 |
+
CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,0
|
580 |
+
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,1
|
581 |
+
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,1
|
582 |
+
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,1
|
583 |
+
Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,1
|
584 |
+
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0
|
585 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)O[C@@H]4CSSC[C@@H]4O)c35)[nH]c2c(OC)c1OC,1
|
586 |
+
C[C@@H]1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1,0
|
587 |
+
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,0
|
588 |
+
C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,1
|
589 |
+
CC(C)N1CCN(c2ccc(OCC3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0
|
590 |
+
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1,1
|
591 |
+
CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C2CCCCC2)C[C@@H]1C(=O)[O-])C(C)C,1
|
592 |
+
Nc1c2c(nc3ccccc13)CCCC2,1
|
593 |
+
O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,1
|
594 |
+
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21,1
|
595 |
+
CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12,0
|
596 |
+
Nc1ccc(/N=N/c2ccccc2)c(N)n1,1
|
597 |
+
COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O,0
|
598 |
+
CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)COC21,1
|
599 |
+
CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,0
|
600 |
+
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,0
|
601 |
+
CN1CC[C@@H](CN2c3ccccc3Sc3ccccc32)C1,0
|
602 |
+
C[C@]12Cc3c[nH]nc3CC1CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O,0
|
603 |
+
CCOc1ccc2ccccc2c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,1
|
604 |
+
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0
|
605 |
+
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,0
|
606 |
+
CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1,1
|
607 |
+
NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,0
|
608 |
+
COc1nc(C)nc(Cl)c1NC1=NCCN1,0
|
609 |
+
Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C,0
|
610 |
+
COc1ccc(/C=C/C(=O)N2C[C@H](CCl)[C@H]3C2=C[C@@H](O)c2[nH]c(C)c(CN(C)C)c23)cc1,1
|
611 |
+
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)Cc3ccccc3)C2(C)C)c2ncccc2c1,1
|
612 |
+
CCCN(CCC)CCc1cccc2c1CC(=O)N2,1
|
613 |
+
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
|
614 |
+
Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,0
|
615 |
+
Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1,1
|
616 |
+
C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,0
|
617 |
+
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1,1
|
618 |
+
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C,1
|
619 |
+
C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2=O,0
|
620 |
+
CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,0
|
621 |
+
Nc1nc2ccc(OC(F)(F)F)cc2s1,1
|
622 |
+
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,1
|
623 |
+
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O,0
|
624 |
+
Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O,1
|
625 |
+
O=C1N=C([O-])CN1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,1
|
626 |
+
CCCCCCC(=O)OC1CCC2C3CCC4=C/C(=N/NC(=O)C(O)(c5ccccc5)c5ccccc5)CC[C@]4(C)C3CC[C@]12C,0
|
627 |
+
c1ccc2[nH]c(-c3cscn3)nc2c1,0
|
628 |
+
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,1
|
629 |
+
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCCC[C@@H](N)C(=O)O)N[C@H]1C(=O)O,0
|
630 |
+
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,1
|
631 |
+
CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,1
|
632 |
+
CN1/C(=C(\[O-])Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,1
|
633 |
+
CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0
|
634 |
+
O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,0
|
635 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4cc5c6c(cccc6c4)C(=O)N(CCN(C)C)C5=O)cc(c23)C1=O,1
|
636 |
+
CC1=NN(c2ccccc2)C(=O)C1,0
|
637 |
+
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
|
638 |
+
N=C(N)N1CCc2ccccc2C1,0
|
639 |
+
CCCCC(F)(F)[C@@]1(O)CCC2C(CC(=O)C2CCCCCCC(=O)O)O1,0
|
640 |
+
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,0
|
641 |
+
CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,1
|
642 |
+
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,1
|
643 |
+
CCOC(=O)C1(c2ccccc2)CCN(C)CC1,0
|
644 |
+
COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,0
|
645 |
+
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,0
|
646 |
+
Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,0
|
647 |
+
CC(=O)OCC(=O)[C@@]12N=C(C)OC1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C,0
|
648 |
+
CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,0
|
649 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,0
|
650 |
+
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)[C@@H](N)C(C)C)c(OC)c2)cc1OC,1
|
651 |
+
C[C@]12C=CC(=O)C=C1CCC1C2CC[C@]2(C)OC(=O)CCC12,0
|
652 |
+
CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0
|
653 |
+
CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,0
|
654 |
+
CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1
|
655 |
+
CCC(CC)COC(=O)C(C)N[P@](=O)(OCC1O[C@@](C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1,0
|
656 |
+
c1coc(CNc2ncnc3nc[nH]c23)c1,0
|
657 |
+
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,0
|
658 |
+
CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,0
|
659 |
+
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1,1
|
660 |
+
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,0
|
661 |
+
Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0
|
662 |
+
CO[C@@H]1[C@H](O)[C@H](O)[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@H](O)[C@H](C)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](OC)[C@H](O)[C@@H]2OCCO)O[C@@H]1CO,1
|
663 |
+
CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0
|
664 |
+
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,1
|
665 |
+
NS(=O)(=O)Cc1noc2ccccc12,1
|
666 |
+
CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O,0
|
667 |
+
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0
|
668 |
+
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,1
|
669 |
+
C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1,0
|
670 |
+
O[C@](CCN1CCCC1)(c1ccccc1)C1CCCCC1,0
|
671 |
+
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,1
|
672 |
+
O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,0
|
673 |
+
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,0
|
674 |
+
O=C1C=CC=C/C1=C1\N/C(=C2/C=CC=CC2=O)N(c2ccc(C(=O)O)cc2)N1,1
|
675 |
+
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,1
|
676 |
+
CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1,1
|
677 |
+
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,1
|
678 |
+
CCCC(CCC)C(=O)OC1C[C@@H]2CC[C@@H](C1)[N+]2(C)C,0
|
679 |
+
C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1,0
|
680 |
+
N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,0
|
681 |
+
CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1,0
|
682 |
+
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,0
|
683 |
+
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,1
|
684 |
+
CC(C)(NC(=O)C1=C(O)C2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)C(C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1,0
|
685 |
+
CN(C)CCN(Cc1ccsc1)c1ccccn1,0
|
686 |
+
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,0
|
687 |
+
CC(C)OC(=O)C(C)N[P@](=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1,0
|
688 |
+
Cc1cc(C2CCCCC2)n(O)c(=O)c1,0
|
689 |
+
CC[C@@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0
|
690 |
+
c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1,0
|
691 |
+
C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12,0
|
692 |
+
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0
|
693 |
+
C[C@]12CCC(=O)C=C1C1CC1C1C2CC[C@@]2(C)C1C1CC1[C@@]21CCC(=O)O1,0
|
694 |
+
C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
|
695 |
+
C[C@H](Cc1ccc2c(c1)OCO2)NC[C@H](O)c1ccc(O)c(O)c1,0
|
696 |
+
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C,0
|
697 |
+
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,1
|
698 |
+
NC(=O)c1[nH]nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,1
|
699 |
+
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,1
|
700 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1,1
|
701 |
+
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,1
|
702 |
+
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12,0
|
703 |
+
CN(C)CCN1C(=O)c2cccc3cc(NCc4ccc5c(c4)OCCO5)cc(c23)C1=O,1
|
704 |
+
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CC1CCCC1)NS2(=O)=O,0
|
705 |
+
O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12,0
|
706 |
+
CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,0
|
707 |
+
CN1CCCN=C1/C=C/c1cccs1,0
|
708 |
+
COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2,0
|
709 |
+
S=c1[nH]c2ccccc2s1,0
|
710 |
+
Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,0
|
711 |
+
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,1
|
712 |
+
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,1
|
713 |
+
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1
|
714 |
+
CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1,1
|
715 |
+
C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,0
|
716 |
+
CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,1
|
717 |
+
OCC1OC(OC2C(CO)O[C@](O)(CO)C2O)C(O)C(O)C1O,0
|
718 |
+
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],1
|
719 |
+
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,0
|
720 |
+
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,1
|
721 |
+
O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,1
|
722 |
+
OCc1cc([C@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O,0
|
723 |
+
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,1
|
724 |
+
CN1C(=O)C[C@H](c2ccccc2)C1=O,0
|
725 |
+
C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12,0
|
726 |
+
Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,0
|
727 |
+
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,1
|
728 |
+
COc1ccc2c3c1O[C@@H]1C(=O)CC[C@H]4[C@H](C2)N(C)CC[C@@]314,1
|
729 |
+
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)C(=O)C1=O,1
|
730 |
+
c1ccc(-c2ccc([C@@H](c3ccccc3)n3ccnc3)cc2)cc1,0
|
731 |
+
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0
|
732 |
+
CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,0
|
733 |
+
Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0
|
734 |
+
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1
|
735 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)OCc4ccccc4)c35)[nH]c2c(OC)c1OC,1
|
736 |
+
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,1
|
737 |
+
Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1,0
|
738 |
+
Oc1ccc2c3c1OC1C(O)CC[C@@]4(O)C(C2)N(CC2CCC2)CC[C@]314,0
|
739 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)c4ccccc4)cc(c23)C1=O,1
|
740 |
+
CN1CCO[C@H](c2ccccc2)c2ccccc2C1,0
|
741 |
+
CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,0
|
742 |
+
CCC[C@@H](N[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21)C(=O)O,1
|
743 |
+
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,1
|
744 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,0
|
745 |
+
C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,0
|
746 |
+
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,0
|
747 |
+
Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,1
|
748 |
+
COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(N[C@H](C)CCCN)c2n1,0
|
749 |
+
C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,0
|
750 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)SCc4ccccc4)c35)[nH]c2c(OC)c1OC,1
|
751 |
+
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,0
|
752 |
+
CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,0
|
753 |
+
O=C(N[C@@H](Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0
|
754 |
+
O=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1,1
|
755 |
+
O=C(c1ccccc1)[C@@H](O)c1ccccc1,0
|
756 |
+
NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl,1
|
757 |
+
NC(N)=NCCN1CCCCCCC1,0
|
758 |
+
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,1
|
759 |
+
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0
|
760 |
+
CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,0
|
761 |
+
O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1,0
|
762 |
+
CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,0
|
763 |
+
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,1
|
764 |
+
Cn1c(=O)c2[n-]cnc2n(C)c1=O,0
|
765 |
+
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,0
|
766 |
+
CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1,0
|
767 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)Sc4ccc6ccccc6c4)c35)[nH]c2c(OC)c1OC,1
|
768 |
+
CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,0
|
769 |
+
OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCCN1,0
|
770 |
+
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,0
|
771 |
+
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,1
|
772 |
+
O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0
|
773 |
+
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,0
|
774 |
+
C[C@H](COc1ccccc1)N(CCCl)Cc1ccccc1,0
|
775 |
+
O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,0
|
776 |
+
N=C(Nc1ccccc1)Nc1ccccc1,0
|
777 |
+
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,1
|
778 |
+
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,0
|
779 |
+
CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,0
|
780 |
+
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,0
|
781 |
+
C[C@H](S)C(=O)NCC(=O)O,1
|
782 |
+
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0
|
783 |
+
NC(=O)N[C@@H](CCC(=O)O)C(=O)O,0
|
784 |
+
CCCCON=O,1
|
785 |
+
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,0
|
786 |
+
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,0
|
787 |
+
O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-],0
|
788 |
+
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0
|
789 |
+
CCC(=O)O,0
|
790 |
+
O=C[C@H](O)[C@@H](O)[C@H](O)CO,0
|
791 |
+
O=NN(CCCl)C(=O)NCCCl,1
|
792 |
+
C[C@H](O)CO,0
|
793 |
+
C[C@H](CC=O)CCCC(C)(C)O,0
|
794 |
+
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,0
|
795 |
+
CCCCCON=O,0
|
796 |
+
O=P([O-])([O-])OC[C@H](O)CO,0
|
797 |
+
CC(C)CON=O,1
|
798 |
+
O=P([O-])([O-])CP(=O)([O-])[O-],0
|
799 |
+
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,0
|
800 |
+
CC(=O)CCC(=O)[O-],0
|
801 |
+
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC,0
|
802 |
+
O=P([O-])([O-])OC(CO)CO,0
|
803 |
+
CC(C)(CO)[C@@H](O)C(=O)NCCCO,0
|
804 |
+
CCCC(CCC)C(=O)O,1
|
805 |
+
N[C@H](CO)C(=O)O,0
|
806 |
+
CCCCN(CCCC)C(=S)[S-],0
|
807 |
+
NCCCC(=O)O,0
|
808 |
+
N[C@@H](CSCC(=O)O)C(=O)O,0
|
809 |
+
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC,0
|
810 |
+
CCCC[C@H](CC)COC(=O)C[C@H](C(=O)OC[C@@H](CC)CCCC)S(=O)(=O)O,0
|
811 |
+
C[C@H](O)C(=O)O,0
|
812 |
+
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],0
|
813 |
+
CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C,1
|
814 |
+
O=CC[C@@H](O)C=O,1
|
815 |
+
O=C([O-])O,0
|
816 |
+
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,0
|
817 |
+
CSCC[C@@H](N)C(=O)O,0
|
818 |
+
CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC,0
|
819 |
+
CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,0
|
820 |
+
NC(=O)CC[C@H](N)C(=O)O,0
|
821 |
+
CCN(CC)C(=S)[S-],0
|
822 |
+
O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O,0
|
823 |
+
O=P([O-])([O-])OC(CCO)CCO,0
|
824 |
+
C[N+](C)(C)C[C@H](O)CC(=O)O,1
|
825 |
+
C[C@H](O)CCO,0
|
826 |
+
C=C[C@H](N)CCC(=O)O,1
|
827 |
+
NC(=O)NO,1
|
828 |
+
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0
|
829 |
+
OCCN(CCO)CCO,0
|
830 |
+
CC(C)O,0
|
831 |
+
CCCCCCCCCCCCCCCCCC(=O)O,0
|
832 |
+
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0
|
833 |
+
O=C(O)CCCO,1
|
834 |
+
C[C@@H](O)[C@H](N)C(=O)O,0
|
835 |
+
OC[C@H](S)CS,1
|
836 |
+
CCCCCCCCCCCCCC(=O)OC(C)C,0
|
837 |
+
C[N+](C)(C)CCOC(N)=O,0
|
838 |
+
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,0
|
839 |
+
NCCCC[C@H](N)C(=O)O,0
|
840 |
+
COC(=O)CCC(=O)CN,1
|
841 |
+
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,0
|
842 |
+
O=C(O)CC(O)(CC(=O)O)C(=O)O,0
|
843 |
+
CCCCCCOC(=O)CCC(=O)CN,0
|
844 |
+
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0
|
845 |
+
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,0
|
846 |
+
N[C@@H](CC/C(O)=N/[C@@H](CS)/C(O)=N/CC(=O)O)C(=O)O,0
|
847 |
+
CS(=O)(=O)OCCCCOS(C)(=O)=O,1
|
848 |
+
C[N+](C)(C)CC(=O)[O-],0
|
849 |
+
NC(N)=O,0
|
850 |
+
CC(=O)NCCCS(=O)(=O)O,1
|
851 |
+
CCCCCCCC[N+](C)(C)CCCCCCCC,0
|
852 |
+
C[N+](C)(C)CCO,0
|
853 |
+
O=C(O)CC[Ge](=O)O[Ge](=O)CCC(=O)O,1
|
854 |
+
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC,0
|
855 |
+
N[C@@H](CC(=O)O)C(=O)O,0
|
856 |
+
CN[C@H](C)CCC=C(C)C,0
|
857 |
+
NCC(=O)[O-],0
|
858 |
+
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,0
|
859 |
+
CCN(CC)C(=S)SSC(=S)N(CC)CC,0
|
860 |
+
CNC(=N)NCCC[C@H](N)C(=O)O,0
|
861 |
+
CCCCCCCCCCCC(=O)O,0
|
862 |
+
CCCCCCCCCCCCCCCC[N+](C)(C)C,0
|
863 |
+
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,0
|
864 |
+
CC(C)=CCC/C(C)=C/CO,0
|
865 |
+
N[C@@H](CCC(=O)O)C(=O)O,0
|
866 |
+
O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-],0
|
867 |
+
NC(N)=S,1
|
868 |
+
CCCO,0
|
869 |
+
COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-],0
|
870 |
+
O=C(O)CCCCCCCC(=O)O,0
|
871 |
+
C[N+](C)(C)C[C@H](O)CC(=O)[O-],0
|
872 |
+
NCCC[C@](N)(C(=O)O)C(F)F,1
|
873 |
+
O=C(O)CSC(SCC(=O)O)SCC(=O)O,0
|
874 |
+
O=C([O-])/C=C/C(=O)[O-],0
|
875 |
+
COCCOCCCCCC(=O)NCCCC[C@H](N)C(=O)O,0
|
876 |
+
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@](=O)(O)OC[C@@H](N)C(=O)O,0
|
877 |
+
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,0
|
878 |
+
NCC(=O)CCC(=O)O,1
|
879 |
+
CC(C)[C@H](N)C(=O)O,0
|
880 |
+
O=S(=O)(O)CCS,1
|
881 |
+
CCCCCCCC/C=C\CCCCCCCC(=O)O,0
|
882 |
+
CCCCCCCCCCCCCCCCO,0
|
883 |
+
CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC,0
|
884 |
+
CN(C)C(=N)NC(=N)N,1
|
885 |
+
CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(C)(=O)=O,0
|
886 |
+
O=C(O)C(Cl)Cl,0
|
887 |
+
CCCCCCCCCCCCCCCCCCCC(=O)O,1
|
888 |
+
CN(C)CCOc1ccccc1Cc1ccccc1,0
|
889 |
+
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,0
|
890 |
+
CN(C)CCOC(c1ccccc1)c1ccccc1,1
|
891 |
+
CCOC(=O)c1ccc(O)cc1,0
|
892 |
+
Nc1ccncc1N,0
|
893 |
+
C/C=C/C(=O)N(CC)c1ccccc1C,0
|
894 |
+
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,0
|
895 |
+
Oc1ccc(Cl)cc1,0
|
896 |
+
CCOC(=O)CCCCCCCC[C@H](C)c1ccccc1I,0
|
897 |
+
COc1ccccc1OC[C@H](O)COC(N)=O,0
|
898 |
+
CCCCCC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
899 |
+
O=C(O)CCCc1ccccc1,1
|
900 |
+
CCOP(=O)(OCC)O/C(=C\Cl)c1ccc(Cl)cc1Cl,1
|
901 |
+
CN[C@@H](C)[C@@H](O)c1ccccc1,0
|
902 |
+
CCCCCc1ccc(C)cc1O,0
|
903 |
+
COc1ccc(OC)c([C@@H](O)[C@H](C)N)c1,0
|
904 |
+
CC1CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)CCl,0
|
905 |
+
COC(=O)c1ccc(O)cc1,0
|
906 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)NC(=O)CCl)cc(c23)C1=O,1
|
907 |
+
Cc1cc(O)cc(C)c1Cl,0
|
908 |
+
C/C(O)=C(/C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,1
|
909 |
+
CC1CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)CO,0
|
910 |
+
N[C@@H](Cc1ccccc1)C(=O)O,0
|
911 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)C(F)(F)F)cc(c23)C1=O,1
|
912 |
+
CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C,0
|
913 |
+
C[C@]12CCC(=O)C=C1CCC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)CC(O)[C@@]12F,0
|
914 |
+
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I,0
|
915 |
+
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,0
|
916 |
+
CC(=O)OCC(=O)[C@@]1(O)C(C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C,0
|
917 |
+
CCCC(=O)Nc1c(I)cc(I)c(C[C@@H](CC)C(=O)O)c1I,0
|
918 |
+
NC(=O)NC(=O)Cc1ccccc1,0
|
919 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C)c35)[nH]c2c(OC)c1OC,1
|
920 |
+
Oc1ccc(O)cc1,0
|
921 |
+
CN(C[C@H](O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)C[C@H](O)CO)c1I,0
|
922 |
+
CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C,0
|
923 |
+
CCCCC/C(C=O)=C/c1ccccc1,0
|
924 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)OCCS(C)(=O)=O)c35)[nH]c2c(OC)c1OC,1
|
925 |
+
COC(=O)c1cccnc1,0
|
926 |
+
C/C=C/c1ccc(OC)cc1,0
|
927 |
+
CC[C@H](C(=O)O)c1ccccc1,1
|
928 |
+
C=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O,1
|
929 |
+
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,1
|
930 |
+
CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1,1
|
931 |
+
Nc1ccc(C(=O)O)cc1,0
|
932 |
+
OC[C@H](O)COc1ccc(Cl)cc1,0
|
933 |
+
CCCCOCc1ccc(O)c(OC)c1,0
|
934 |
+
O=C([O-])c1ccccc1O,0
|
935 |
+
COCC(=O)Nc1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)N(C)C[C@H](O)CO)c1I,0
|
936 |
+
C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],1
|
937 |
+
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)C1C(=O)CO,0
|
938 |
+
CO[P@@](=S)(NC(C)C)Oc1ccc(Cl)cc1Cl,0
|
939 |
+
CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)O,1
|
940 |
+
CC(C)C(=O)O[C@H](C)OC(=O)NCC1(CC(=O)O)CCCCC1,0
|
941 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,1
|
942 |
+
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1,1
|
943 |
+
CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(O)CCC12,0
|
944 |
+
O=C[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0
|
945 |
+
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0
|
946 |
+
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](C)N)C2(C)C)c2ncccc2c1,1
|
947 |
+
CN1C(=O)[C@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,0
|
948 |
+
C=C1CCC(O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2C(C)CCCC(C)(C)O,0
|
949 |
+
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,1
|
950 |
+
O=c1[nH]c(=O)n([C@@H]2CCCO2)cc1F,0
|
951 |
+
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0
|
952 |
+
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,1
|
953 |
+
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,1
|
954 |
+
CCC(=O)OCCNC(=O)C[n+]1ccccc1,0
|
955 |
+
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,1
|
956 |
+
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,0
|
957 |
+
C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0
|
958 |
+
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,0
|
959 |
+
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(Cl)c24)cc1,1
|
960 |
+
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)C(O)C[C@]3(C)[C@]2(C(=O)CO)O1,0
|
961 |
+
OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,0
|
962 |
+
CC(=O)C1CCC2C3CCC4CC(O)CC[C@]4(C)C3CC[C@]12C,0
|
963 |
+
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,0
|
964 |
+
COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)C(C2)N(C)CC[C@]314,0
|
965 |
+
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O,1
|
966 |
+
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0
|
967 |
+
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,0
|
968 |
+
CC(C)[C@@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,1
|
969 |
+
CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12,1
|
970 |
+
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,1
|
971 |
+
CNCC[C@@H](Oc1ccccc1C)c1ccccc1,0
|
972 |
+
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0
|
973 |
+
COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]c(C)c(CN(C)C)c24)cc1,1
|
974 |
+
OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,1
|
975 |
+
CCCCC[C@](C)(O)/C=C/C1C(O)CC(O)C1C/C=C\CCCC(=O)O,0
|
976 |
+
Cn1c(=O)c2[nH]cnc2n(C)c1=O,0
|
977 |
+
CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,0
|
978 |
+
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1,1
|
979 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc(c23)C1=O,1
|
980 |
+
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,0
|
981 |
+
CC[N+](C)(CC)CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1,0
|
982 |
+
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,0
|
983 |
+
CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1,0
|
984 |
+
C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O,1
|
985 |
+
CN(C)CC[C@@H](c1ccccc1)c1ccccn1,0
|
986 |
+
OCC1O[C@@](O)(CO)C(O)C1O,0
|
987 |
+
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0
|
988 |
+
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1,0
|
989 |
+
NC(=O)c1nc(F)cnc1O,0
|
990 |
+
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1N,0
|
991 |
+
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N)CC2,1
|
992 |
+
CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,0
|
993 |
+
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,1
|
994 |
+
CN(C)CCCN1c2ccccc2CCc2ccccc21,1
|
995 |
+
CN(C)CCN1C(=O)c2cccc3cc(/N=C/c4cc(O)ccc4O)cc(c23)C1=O,1
|
996 |
+
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,0
|
997 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0
|
998 |
+
O=C1CC[C@@H](C(=O)O)N1,0
|
999 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=S)Nc4ccc(OC(F)(F)F)cc4)cc(c23)C1=O,1
|
1000 |
+
CN(C)CC/C=C1/c2ccccc2COc2ccccc21,1
|
1001 |
+
COc1cc2cc(C(=O)N3C[C@@H]4C[C@]45C3=CC(=O)c3[nH]c(C)c(C(=O)NCCN(C)C)c35)[nH]c2c(OC)c1OC,1
|
1002 |
+
C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1,0
|
1003 |
+
C#C[C@]1(O)CCC2C3CCC4=CCCCC4C3CC[C@@]21C,0
|
1004 |
+
CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,0
|
1005 |
+
C#C[C@]1(O)CCC2C3CCC4=C/C(=N/O)CCC4C3CC[C@@]21CC,0
|
1006 |
+
CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2,1
|
1007 |
+
O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,1
|
1008 |
+
CN(C)CCN1C(=O)c2cccc3cc(NCc4cc5c(cc4[N+](=O)[O-])OCO5)cc(c23)C1=O,1
|
1009 |
+
N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,1
|
1010 |
+
CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12,0
|
1011 |
+
S=c1nc[nH]c2nc[nH]c12,0
|
1012 |
+
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0
|
1013 |
+
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0
|
1014 |
+
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,0
|
1015 |
+
OCC1OC(O[C@]2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,0
|
1016 |
+
C[C@H](CCc1ccccc1)N[C@H](C)[C@H](O)c1ccc(O)cc1,0
|
1017 |
+
O=C(O)CCNC(=O)c1ccc(N/N=C2\C=CC(=O)C(C(=O)O)=C2)cc1,1
|
1018 |
+
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1
|
1019 |
+
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2,0
|
1020 |
+
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,0
|
1021 |
+
Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,1
|
1022 |
+
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,1
|
1023 |
+
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0
|
1024 |
+
Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,0
|
1025 |
+
O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-],0
|
1026 |
+
O=C(OCc1ccccc1)c1ccccc1,0
|
1027 |
+
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1
|
1028 |
+
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,1
|
1029 |
+
O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,0
|
1030 |
+
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Cc4ccc(Cl)cc4)cc(c23)C1=O,1
|
1031 |
+
C=C1/C(=C/C=C2\CCC[C@@]3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,0
|
1032 |
+
CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC,0
|
1033 |
+
CNC1C(O)C(OC2C(NC(=O)C(O)CCN)CC(N)C(OC3OC(CNCCO)=CCC3N)C2O)OC[C@]1(C)O,0
|
1034 |
+
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,0
|
1035 |
+
CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
|
1036 |
+
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,0
|
1037 |
+
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C,0
|
1038 |
+
CC1CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF,0
|
1039 |
+
O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1,1
|
1040 |
+
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0
|
1041 |
+
COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O,0
|
1042 |
+
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CC[C@@]5(C)C(CCC6C5CC[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)OC3C)OC2C)OC(C)C1O,0
|
1043 |
+
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,0
|
1044 |
+
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,0
|
1045 |
+
Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,1
|
1046 |
+
CC(=O)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C,0
|
1047 |
+
CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@@](O)(C(N)=O)C(O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1,0
|
1048 |
+
CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,0
|
1049 |
+
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,0
|
1050 |
+
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O,1
|
1051 |
+
CCCOC(=O)Cn1cc(I)c(=O)c(I)c1,0
|
1052 |
+
CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,1
|
1053 |
+
O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1,0
|
1054 |
+
CN(C)CCN(Cc1ccccc1)c1ccccn1,0
|
1055 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1056 |
+
CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,1
|
1057 |
+
O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P@](=O)(O)CCCCc1ccccc1,1
|
1058 |
+
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,1
|
1059 |
+
C=CCC1(C[C@H](C)O)C(=O)NC(=O)NC1=O,0
|
1060 |
+
Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,0
|
1061 |
+
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,1
|
1062 |
+
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,0
|
1063 |
+
Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C,1
|
1064 |
+
C#C[C@]1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CC[C@@]21C,0
|
1065 |
+
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,0
|
1066 |
+
COc1cc2cc(C(=O)N3C[C@@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(/C=N/O)c35)[nH]c2c(OC)c1OC,1
|
1067 |
+
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,1
|
1068 |
+
O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O,1
|
1069 |
+
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-],1
|
1070 |
+
NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,0
|
1071 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0
|
1072 |
+
C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,0
|
1073 |
+
CN1CC[C@]23CCCCC2C1Cc1ccc(O)cc13,0
|
1074 |
+
NC(=O)c1ncn2c(=O)n(CCCl)nnc12,1
|
1075 |
+
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,0
|
1076 |
+
NNc1nnc(NN)c2ccccc12,0
|
1077 |
+
O=C1c2ccccc2C(=O)C1c1ccc(F)cc1,0
|
1078 |
+
CCN(CC)C(=O)[C@@]1(c2ccccc2)CC1CN,0
|
1079 |
+
OCCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0
|
1080 |
+
COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,1
|
1081 |
+
CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21,0
|
1082 |
+
CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,0
|
1083 |
+
CN(C)CCN1C(=O)c2cccc3cc(/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)cc(c23)C1=O,1
|
1084 |
+
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,0
|
1085 |
+
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C)c(CN(C)C)c43)[nH]c2c(OC)c1OC,1
|
1086 |
+
Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,0
|
1087 |
+
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,1
|
1088 |
+
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,1
|
1089 |
+
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0
|
1090 |
+
NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0
|
1091 |
+
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,0
|
1092 |
+
CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,0
|
1093 |
+
C=CCC1([C@@H](C)CCC)C(=O)NC(=S)NC1=O,0
|
1094 |
+
O=C(O)[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@H]2COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O)[C@H]1O,1
|
1095 |
+
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1,1
|
1096 |
+
Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1,1
|
1097 |
+
C[N+](C)(C)CCOP(=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,0
|
1098 |
+
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,1
|
1099 |
+
Cc1cccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0
|
1100 |
+
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,1
|
1101 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,0
|
1102 |
+
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,1
|
1103 |
+
OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,0
|
1104 |
+
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0
|
1105 |
+
Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,0
|
1106 |
+
C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,0
|
1107 |
+
O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,0
|
1108 |
+
Cc1cnc(C(=O)O)c[n+]1[O-],0
|
1109 |
+
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0
|
1110 |
+
CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,0
|
1111 |
+
CCOc1nc2cccc(C(=O)O[C@H](C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
|
1112 |
+
CCOC(=O)c1cncn1[C@H](C)c1ccccc1,0
|
1113 |
+
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,0
|
1114 |
+
Nc1ccc2cc3ccc(N)cc3nc2c1,0
|
1115 |
+
c1ccc2c(c1)CCc1ccccc1N2[C@@H]1CN2CCC1CC2,0
|
1116 |
+
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1
|
1117 |
+
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0
|
1118 |
+
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,0
|
1119 |
+
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,1
|
1120 |
+
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,1
|
1121 |
+
CO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21,1
|
1122 |
+
CC(=O)OC1CC2CCC3C(CC[C@@]4(C)C3CC(N3CC[N+](C)(C)CC3)C4OC(C)=O)[C@@]2(C)CC1N1CC[N+](C)(C)CC1,0
|
1123 |
+
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0
|
1124 |
+
Clc1ccc(CCCOCCCN2CCCCC2)cc1,0
|
1125 |
+
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0
|
1126 |
+
CCCCC/N=C(\N)NN/C=C1\C=Nc2ccc(CO)cc21,1
|
1127 |
+
C[C@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1,0
|
1128 |
+
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,1
|
1129 |
+
CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,0
|
1130 |
+
Cc1ccc(=O)n(-c2ccccc2)c1,0
|
1131 |
+
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21,1
|
1132 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,0
|
1133 |
+
C[C@@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,1
|
1134 |
+
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,0
|
1135 |
+
COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,1
|
1136 |
+
Clc1ccc2nsnc2c1NC1=NCCN1,1
|
1137 |
+
CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,0
|
1138 |
+
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1,1
|
1139 |
+
CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O,0
|
1140 |
+
Cc1cc(C(=O)NNCc2ccccc2)no1,0
|
1141 |
+
Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,1
|
1142 |
+
O=C(O)C1=C/C(=N/Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,1
|
1143 |
+
CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,0
|
1144 |
+
C/N=C1\CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,1
|
1145 |
+
O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,0
|
1146 |
+
COc1cc2cc(C(=O)N3C[C@@H]4C[C@]45C3=CC(=O)c3[nH]c(C)c(C(=O)N4CCN(C)CC4)c35)[nH]c2c(OC)c1OC,1
|
1147 |
+
COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]314,1
|
1148 |
+
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,0
|
1149 |
+
Clc1ccc([C@H](Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0
|
1150 |
+
C[C@@]12CCCCCC(Cc3ccc(O)cc31)C2N,0
|
1151 |
+
C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)C1CCC2OC(=O)CCC1CCCC1,0
|
1152 |
+
FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1,0
|
1153 |
+
O[C@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2,0
|
1154 |
+
CC[C@@]1(C)OC(=O)N(C)C1=O,0
|
1155 |
+
Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,0
|
1156 |
+
CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,0
|
1157 |
+
CN1/C(=C(\[O-])Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,1
|
1158 |
+
C1CCC(C(C[C@@H]2CCCCN2)C2CCCCC2)CC1,0
|
1159 |
+
C=C1CC2C3CCC4=CC(=O)CCC4C3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,0
|
1160 |
+
O=C1c2c(O)cccc2Cc2cccc(O)c21,0
|
1161 |
+
O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1,0
|
1162 |
+
NC(=O)N1c2ccccc2CC(=O)c2ccccc21,1
|
1163 |
+
CN1CCC[C@H]1c1cccnc1,0
|
1164 |
+
O[C@@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,0
|
1165 |
+
c1ccc2sc(SNC3CCCCC3)nc2c1,0
|
1166 |
+
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0
|
1167 |
+
CC(=O)OC1CC2CCC3C(CC[C@@]4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)[C@@]2(C)CC1N1CCCCC1,0
|
1168 |
+
C[C@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1,0
|
1169 |
+
C[C@]12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)CC#N,0
|
1170 |
+
CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,0
|
1171 |
+
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,1
|
1172 |
+
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,0
|
1173 |
+
Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,0
|
1174 |
+
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1
|
1175 |
+
CC1OC(OC2CC(O)[C@]3(CO)C4C(O)C[C@]5(C)C(C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)C1O,0
|
1176 |
+
O[C@](CCN1CCCCC1)(c1ccccc1)C1CCCCC1,0
|
1177 |
+
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,0
|
1178 |
+
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,1
|
1179 |
+
CCO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)([O-])O)n1,1
|
1180 |
+
CN(C)CC(Oc1ccccc1)Oc1ccccc1,0
|
1181 |
+
CC(C)(C)NC[C@H](O)COc1cccc2c1SCCC2,1
|
1182 |
+
COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21,0
|
1183 |
+
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]2O)c(=O)[nH]1,1
|
1184 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)Sc4ccccc4)c35)[nH]c2c(OC)c1OC,1
|
1185 |
+
Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0
|
1186 |
+
CC(C)Cn1cnc2c(N)nc3ccccc3c21,1
|
1187 |
+
Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,1
|
1188 |
+
CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl,1
|
1189 |
+
O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,0
|
1190 |
+
CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12,0
|
1191 |
+
CNCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC[C@](C)(O)C(NC)C3O)C2O)O1,0
|
1192 |
+
COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,0
|
1193 |
+
COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0
|
1194 |
+
NC1=NC[C@@H]2c3ccccc3Cc3ccccc3N12,0
|
1195 |
+
C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,0
|
1196 |
+
C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21,1
|
1197 |
+
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)Sc4ccncc4)c35)[nH]c2c(OC)c1OC,1
|
1198 |
+
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,0
|
1199 |
+
Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,0
|
1200 |
+
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,1
|
1201 |
+
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O,0
|
1202 |
+
CN1CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,0
|
1203 |
+
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,0
|
1204 |
+
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,0
|
1205 |
+
O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,1
|
1206 |
+
CN(C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12,1
|
1207 |
+
CCCN[C@H]1CCc2nc(N)sc2C1,0
|
1208 |
+
CCN1C[C@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,0
|
1209 |
+
O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,0
|
1210 |
+
O=c1oc2ccccc2c(O)c1[C@@H]1C[C@@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,1
|
1211 |
+
COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,0
|
1212 |
+
CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,0
|
1213 |
+
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C)c(C(=O)N5CCN(C)CC5)c43)[nH]c2c(OC)c1OC,1
|
1214 |
+
CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,0
|
1215 |
+
N[C@@H](CS)C(=O)O,0
|
1216 |
+
O=C([O-])C[C@@H]([S-])C(=O)[O-],1
|
1217 |
+
CCCCCCCCCCCCCCCC(=O)O,0
|
1218 |
+
O=C([O-])CCC(=O)[O-],0
|
1219 |
+
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,0
|
1220 |
+
CC(=O)N[C@@H](CS)C(=O)O,0
|
1221 |
+
NCCCCCC(=O)O,1
|
1222 |
+
CC(C)(S)[C@H](N)C(=O)O,1
|
1223 |
+
C[P@](=O)(O)CC[C@H](N)C(=O)[O-],1
|
1224 |
+
CCO[P@@](C)(=O)SCCN(C(C)C)C(C)C,1
|
1225 |
+
CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O,0
|
1226 |
+
CC(=O)OCC[N+](C)(C)C,0
|
1227 |
+
CC(=O)O[C@H](C)C[N+](C)(C)C,0
|
1228 |
+
CN(C)C(=S)SC(=S)N(C)C,0
|
1229 |
+
CC(=O)C(=O)O,0
|
1230 |
+
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0
|
1231 |
+
O=C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H](O)CO,1
|
1232 |
+
COC(=O)/C=C/C(=O)OC,0
|
1233 |
+
CCOC(=O)C[C@H](SP(=S)(OC)OC)C(=O)OCC,0
|
1234 |
+
CCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-],0
|
1235 |
+
CCCC[C@H](CC)CC[C@@H](CC(C)C)OS(=O)(=O)O,0
|
1236 |
+
NC(CO)(CO)CO,0
|
1237 |
+
CCCCCCCCCCCCCCCCCCCCCCO,0
|
1238 |
+
NC(=O)C[C@H](N)C(=O)O,0
|
1239 |
+
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@H](O)CO,0
|
1240 |
+
CN(C)C(=S)SSC(=S)N(C)C,0
|
1241 |
+
OCC(O)CO,0
|
1242 |
+
C[C@H](C[N+](C)(C)C)OC(N)=O,0
|
1243 |
+
O=C([O-])P(=O)([O-])[O-],1
|
1244 |
+
O=C[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO,0
|
1245 |
+
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCC,0
|
1246 |
+
C=CCCCCCCCCC(=O)[O-],0
|
1247 |
+
COc1cc(NCCCCC[N+](C)(C)C(C)C)c2ccccc2c1,1
|
1248 |
+
CCCC(CCC)C(=O)[O-],1
|
1249 |
+
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,1
|
1250 |
+
Cn1nnnc1SCC1=C(C(=O)O)N2C[C@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,1
|
1251 |
+
Cc1onc(-c2cc(F)ccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],1
|
1252 |
+
Cc1c[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)ccc2[nH]1,1
|
1253 |
+
CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1,1
|
1254 |
+
CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,1
|
1255 |
+
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@H](O)[C@H]1O,1
|
1256 |
+
Cc1cn([C@@H]2O[C@@H](CO)[C@H](N=[N+]=[N-])[C@@H]2O)c(=O)[nH]c1=O,1
|
1257 |
+
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1
|
1258 |
+
Cc1ccc(S(=O)([O-])=NC(=O)[N-]N2CCCCCC2)cc1,1
|
1259 |
+
CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12,1
|
1260 |
+
CCN(CC)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)Nc5ccccc5)c5[nH]cc(C)c65)cc4c3)oc2c1,1
|
1261 |
+
C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],1
|
1262 |
+
CNCCCN1c2ccccc2CCc2ccccc21,1
|
1263 |
+
CC(=O)OCC1=C(C(=O)O)N2C[C@H](NC(=O)CSc3ccncc3)[C@H]2SC1,1
|
1264 |
+
Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,1
|
1265 |
+
CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,1
|
1266 |
+
CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2,1
|
1267 |
+
CCCCNC(=O)N=S(=O)([O-])c1ccc(C)cc1,1
|
1268 |
+
Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],1
|
1269 |
+
COc1ccc(N=S(=O)([O-])c2ccc(N)cc2)nn1,1
|
1270 |
+
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,1
|
1271 |
+
Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,1
|
1272 |
+
CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3[C@]2(c2ccccc2)O1,1
|
1273 |
+
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,1
|
1274 |
+
N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,1
|
1275 |
+
CCCC(C)(COC(N)=O)COC(N)=O,1
|
1276 |
+
C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O,1
|
1277 |
+
CC1=C(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)N(c2ccccc2Cl)CO1,1
|
1278 |
+
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,1
|
1279 |
+
O=C1c2ccccc2C(=O)[C-]1c1ccccc1,1
|
1280 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],1
|
1281 |
+
COc1cc(NCCC[C@H](C)[NH3+])c2ncccc2c1,1
|
1282 |
+
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,1
|
1283 |
+
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1O,1
|
1284 |
+
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,1
|
1285 |
+
CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1,1
|
1286 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],1
|
1287 |
+
CC[C@]1(c2ccccc2)NC(=O)N(C)C1=O,1
|
1288 |
+
Cc1ccc(C)c(OCCCC(C)(C)C(=O)[O-])c1,1
|
1289 |
+
Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1
|
1290 |
+
CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,1
|
1291 |
+
CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,1
|
1292 |
+
c1ccc2c(c1)Nc1ccccc1S2,1
|
1293 |
+
COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1,1
|
1294 |
+
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,1
|
1295 |
+
COC(=O)[C@@H]1[C@@H]2C[C@H]3Cc4[nH]c5cc(OC)ccc5c4CN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,1
|
1296 |
+
CC1=C(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])N(c2c(Cl)cccc2Cl)CO1,1
|
1297 |
+
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,1
|
1298 |
+
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-],1
|
1299 |
+
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCC(=N)N,1
|
1300 |
+
C[C@H](C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,1
|
1301 |
+
Cc1cccc(C)c1OC[C@H](C)[NH3+],1
|
1302 |
+
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],1
|
1303 |
+
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)[C@@H]1C=NC(N)=N1,1
|
1304 |
+
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,1
|
1305 |
+
CCC1(CC)C(=O)NC[C@H](C)C1=O,1
|
1306 |
+
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC,1
|
1307 |
+
CN(C)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,1
|
1308 |
+
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1,1
|
1309 |
+
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,1
|
1310 |
+
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1,1
|
1311 |
+
CS(=O)(=O)c1ccc([C@@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1,1
|
1312 |
+
Nc1[nH]c2nc[nH]c2c(=S)[nH+]1,1
|
1313 |
+
Nc1ccc(O)c(C(=O)[O-])c1,1
|
1314 |
+
CC(=O)Nc1ccc(C=NN=C(C)S)cc1,1
|
1315 |
+
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O,1
|
1316 |
+
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1,1
|
1317 |
+
Cn1cccc1C(=O)[C@H](C#N)C(=O)Nc1ccccc1,1
|
1318 |
+
CC(C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O,1
|
1319 |
+
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCC[C@@H]21,1
|
1320 |
+
Clc1ccc(CO[C@H](C[n+]2ccn(CCc3ccccc3)c2)c2ccc(Cl)cc2Cl)c(Cl)c1,0
|
1321 |
+
Clc1cccc(Cl)c1N(C1=NCCN1)[C@@H]1CCCCO1,0
|
1322 |
+
NC(=O)NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0
|
1323 |
+
C=CC[C@]1(O)CCC2C3CCC4=CCCCC4C3CC[C@@]21C,0
|
1324 |
+
COC1=C(C(=O)OCCN(C)C)[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2[C@H](C)O1,0
|
1325 |
+
CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1,0
|
1326 |
+
Cc1ccc(NC2=NCCN2)c(Cl)c1,0
|
1327 |
+
COc1ccccc1OC[C@H](O)CNC(C)C,0
|
1328 |
+
N=C(N)NC(=N)NCCc1ccccc1,0
|
1329 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4C3CC[C@@]21C,0
|
1330 |
+
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1,0
|
1331 |
+
CCc1ccc(C(=O)C[C@@H](c2ccccc2)C2C(=O)c3ccccc3C2=O)cc1,0
|
1332 |
+
O=C1C(O)=C(CCCCCCCCC2CCCCC2)C(=O)c2ccccc21,0
|
1333 |
+
Nc1ncnc(Nc2ccc(Cl)cc2)n1,0
|
1334 |
+
CC(=O)SC1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]34CCCO4)C12,0
|
1335 |
+
CC(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0
|
1336 |
+
C=CCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,0
|
1337 |
+
CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,0
|
1338 |
+
CCOC(=O)NNc1ccc(N(CC)C[C@H](C)O)nn1,0
|
1339 |
+
O=S(=O)([O-])c1ccc(S)cc1,0
|
1340 |
+
COC(=O)C(C)(C)Oc1ccc(-c2ccc(Cl)cc2)cc1,0
|
1341 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1,0
|
1342 |
+
CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F,0
|
1343 |
+
Cc1csc(N2CCN([C@H](C)Cc3ccc4c(c3)OCO4)CC2)n1,0
|
1344 |
+
C[C@H](CCN(C)C)Nc1cc(O)cc2cccnc12,0
|
1345 |
+
O=C(NC1CCCCC1)NS(=O)(=O)c1ccc2c(c1)CCC2,0
|
1346 |
+
CC(=O)Oc1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I,0
|
1347 |
+
Cc1cc(/C=C/c2ccccc2OC[C@H](O)CNC(C)(C)C)on1,0
|
1348 |
+
CCCCCC(O)(CCCCC)CCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O,0
|
1349 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0
|
1350 |
+
O=C(O)C1CCCC[C@@]1(O)c1ccccc1,0
|
1351 |
+
CN(CCCCC(C#N)(c1ccccc1)c1ccccc1)CC[N+]1(C)CCOCC1,0
|
1352 |
+
CCOC(=S)SSC(=S)OCC,0
|
1353 |
+
COc1ccccc1N1CCN(C[C@H](O)COc2cccc3ccccc23)CC1,0
|
1354 |
+
C/C(=C/C(=O)O)C1CCCCC1,0
|
1355 |
+
C#C[C@@]1(OC(=O)CC)CC2CCC3C(CC[C@@]4(C)C3CC[C@]4(C#C)OC(=O)CC)[C@@]2(C)C1,0
|
1356 |
+
N=C(N)N1CCc2ccc(Br)cc2C1,0
|
1357 |
+
COc1ccc(CCNC[C@H](O)COc2ccc(C(C)=CC#N)cc2)cc1OC,0
|
1358 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1359 |
+
CCC1O[C@]2(C(C)=O)CC[C@@]3(O1)C1CCC4=CC(=O)CC[C@]4(C)C1CC[C@]23C,0
|
1360 |
+
CC(=O)N[C@@H](CCSC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)O,0
|
1361 |
+
Cn1c(=O)c2c(ncn2CC(=O)OCC(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,0
|
1362 |
+
CCOC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1,0
|
1363 |
+
CCn1nc(C)c2c(OCCC(C)C)c(C(=O)NCCc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)cnc21,0
|
1364 |
+
CC(=O)OC1C=C2C(Cl)=CC3C(CC[C@@]4(C)C3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1,0
|
1365 |
+
CC(=O)N(CCCc1ccccc1)OCc1ccccc1,0
|
1366 |
+
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1,0
|
1367 |
+
CC(=O)[C@@]1(O)CCC2C3CC(Cl)C4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C,0
|
1368 |
+
COc1c(O)cc2oc(Oc3ccc(O)cc3)cc(=O)c2c1O,0
|
1369 |
+
N=C(N)NCCNc1c(Cl)cccc1Cl,0
|
1370 |
+
O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc2c(c1)CCC2,0
|
1371 |
+
COc1cc(NCCCCCCN2CCN(CC[C@H](C)O)CC2)c2ncccc2c1,0
|
1372 |
+
C[C@]12C=CC(=O)C(N)=C1C=CC1C2CC[C@]2(C)C(=O)CCC12,0
|
1373 |
+
O=C(O)CCCC/C=C(/c1ccccc1)c1cccnc1,0
|
1374 |
+
Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1,0
|
1375 |
+
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1,0
|
1376 |
+
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl,0
|
1377 |
+
CCn1ccnc1C[C@@H]1COc2ccccc2O1,0
|
1378 |
+
CC[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O,0
|
1379 |
+
CO[C@]1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1,0
|
1380 |
+
O=C(O)c1ccc(Cc2ccc(O)cc2)cn1,0
|
1381 |
+
C=C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,0
|
1382 |
+
O=[N+]([O-])c1cnc(-c2ccc(F)cc2)n1CCO,0
|
1383 |
+
CC1CC[C@@]2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C,0
|
1384 |
+
CC[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0
|
1385 |
+
N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,0
|
1386 |
+
CCN(CC)CCn1c2c(c3ccc(OC)cc31)CCN1C[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@H](OC)[C@H](C(=O)OC)[C@@H]3C[C@@H]21,0
|
1387 |
+
COc1ccc(/C(C)=C\C(=O)O)c(OC)c1,0
|
1388 |
+
O=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0
|
1389 |
+
CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC,0
|
1390 |
+
CCCCC[C@H](/C=C/n1ccnc1)OCc1ccccc1,0
|
1391 |
+
O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1,0
|
1392 |
+
[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,0
|
1393 |
+
C=C(C)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O,0
|
1394 |
+
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,0
|
1395 |
+
O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,0
|
1396 |
+
CC[C@H](C(=O)O)C1(O)CCCCC1,0
|
1397 |
+
CC1(C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O,0
|
1398 |
+
CC(OC(=O)CCc1ccccc1)C1CCC2C3CCC4=CC(=O)CCC4C3CC[C@]12C,0
|
1399 |
+
O[C@H](CNC[C@H](O)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1,0
|
1400 |
+
CCC(CC)(C(=O)O)c1cccc2ccccc12,0
|
1401 |
+
C[N+]12CCC(c3ccccc3)(CC1)C(=O)C2,0
|
1402 |
+
CC[C@H](C(=O)O)C1(O)CCC(c2ccccc2)CC1,0
|
1403 |
+
O=C(O)c1cnccc1Nc1cccc(C(F)(F)F)c1,0
|
1404 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3CC(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1405 |
+
CC1=CCN(CCNC(=N)N)CC1,0
|
1406 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3CC(C)=C4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5,0
|
1407 |
+
CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O,0
|
1408 |
+
O=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O,0
|
1409 |
+
N=C(N)NC[C@H]1COc2ccccc2O1,0
|
1410 |
+
O=C([N-]c1c[n+](N2CCOCC2)no1)C1CCCCC1,0
|
1411 |
+
[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-],0
|
1412 |
+
Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O,0
|
1413 |
+
O=C(O)COc1ccc2c(-c3ccccc3F)noc2c1Br,0
|
1414 |
+
CC(=O)[C@@]12CC1CC1C3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)C3CC[C@@]12C,0
|
1415 |
+
Cn1c([N+](=O)[O-])cnc1CSc1ccccn1,0
|
1416 |
+
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](Cc1ccc(F)cc1)NS2(=O)=O,0
|
1417 |
+
C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3C(C)C[C@@]21C,0
|
1418 |
+
CC(C)(Oc1ccc([C@H]2CCCc3ccccc32)cc1)C(=O)O,0
|
1419 |
+
O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1,0
|
1420 |
+
CCCNC[C@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,0
|
1421 |
+
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0
|
1422 |
+
C[N+](C)(CCO)CC(=O)[O-],0
|
1423 |
+
O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0
|
1424 |
+
CCCCCCCCCCCC[n+]1ccc2ccccc2c1,0
|
1425 |
+
CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0
|
1426 |
+
CCCCNC(=NCC)NC(=N)N,0
|
1427 |
+
N=C(N)NCCN1CCC2(CC1)CC2,0
|
1428 |
+
CN1C(=N)N(c2ccccc2)CC1=O,0
|
1429 |
+
CC[C@](C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cccnc1,0
|
1430 |
+
CC(O)(CC(=O)O)CC(=O)O,0
|
1431 |
+
Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1,0
|
1432 |
+
C[N+]1(CC(=O)c2ccccc2)[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2,0
|
1433 |
+
CNC(=O)Oc1cccc2ccccc12,0
|
1434 |
+
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCC2)cc1,0
|
1435 |
+
C#C[C@]1(O)C=CC2C3CCC4=CC(=O)CCC4C3CC[C@@]21CC,0
|
1436 |
+
C[n+]1cccc2cc(NC(=O)Nc3ccc4c(ccc[n+]4C)c3)ccc21,0
|
1437 |
+
Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1,0
|
1438 |
+
CCN(CC)CCC[C@H](C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12,0
|
1439 |
+
NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,0
|
1440 |
+
CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,0
|
1441 |
+
CC[C@@](C)(Oc1ccc(C2(c3ccc(O[C@@](C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,0
|
1442 |
+
CCN(CC)CCNc1ccnc2cc3ccccc3cc12,0
|
1443 |
+
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,0
|
1444 |
+
CCCCc1ccc(C(=O)O)nc1,0
|
1445 |
+
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@H]12,0
|
1446 |
+
COc1cc2nc(N3CCN(C(=O)[C@H](C)OC)CC3)nc(N)c2cc1OC,0
|
1447 |
+
C[C@H](Cc1ccccc1)NN,0
|
1448 |
+
Cn1c(=O)c2c(ncn2CN2CCOCC2)n(C)c1=O,0
|
1449 |
+
CCOC(=O)[C@@](C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1,0
|
1450 |
+
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,0
|
1451 |
+
CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,0
|
1452 |
+
CCNC(=S)NS(=O)(=O)c1cnccc1NC1CCCCCCC1,0
|
1453 |
+
COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,0
|
1454 |
+
C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C,0
|
1455 |
+
O=C(O)c1ccc[n+]([O-])c1,0
|
1456 |
+
COCCOC[C@H](CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,0
|
1457 |
+
Nc1nc(N)nc(Nc2ccc([As]3S[C@H](C(=O)O)[C@@H](C(=O)O)S3)cc2)n1,0
|
1458 |
+
CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1,0
|
1459 |
+
CC(=O)c1cc2c(CO)cc(O)cc2oc1=O,0
|
1460 |
+
C[C@@](O)(CC(=O)O)C1CCCCC1,0
|
1461 |
+
COP(=O)(OC)O[C@H](c1ccc(Cl)cc1)P(=O)(OC)OC,0
|
1462 |
+
O=C1c2ccccc2C(=O)C1c1ccccc1,0
|
1463 |
+
C=CCc1cccc(OC)c1OCCN(CC)CC,0
|
1464 |
+
O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1,0
|
1465 |
+
CCC1(CC)C(=O)N=C([O-])NC1=O,0
|
1466 |
+
CCN(CC)CCOC(=O)c1ccccc1O,0
|
1467 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(Cl)cc1,0
|
1468 |
+
Cc1ccc(S(=O)(=O)NC(=O)NC2C3CC[C@](C)(C3C)C2O)cc1,0
|
1469 |
+
CSc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0
|
1470 |
+
Cc1csc(Cl)c1NC1=NCCN1,0
|
1471 |
+
CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,0
|
1472 |
+
C=C1CC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O,0
|
1473 |
+
COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1,0
|
1474 |
+
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,0
|
1475 |
+
NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1ccccc1,0
|
1476 |
+
CCc1cccc(CC)c1[C@H](OCCN(C)C)c1ccccn1,0
|
1477 |
+
C[C@]12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C#CCl,0
|
1478 |
+
CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,0
|
1479 |
+
Cc1cc(O)c(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)c(O)cc1C,0
|
1480 |
+
COc1ccc([C@H]2CNC(=O)C2)cc1OCCCN1CCC(C(=O)c2ccc(F)cc2)CC1,0
|
1481 |
+
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0
|
1482 |
+
O[C@H](c1ccc(Cl)cc1)c1cc2ccccc2o1,0
|
1483 |
+
CCN(CC)CCOc1ccc([C@@](O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,0
|
1484 |
+
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OC[C@]1(C)O,0
|
1485 |
+
CC(=O)Oc1ccccc1C(=O)OC(COC(=O)C(C)(C)Oc1ccc(Cl)cc1)COC(=O)C(C)(C)Oc1ccc(Cl)cc1,0
|
1486 |
+
CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,0
|
1487 |
+
CN(C)CCN1CCC(Cc2ccccc2)CC1,0
|
1488 |
+
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N,0
|
1489 |
+
NC(=O)NNc1ccccc1,0
|
1490 |
+
CC(=O)[C@@]1(C)CCC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1491 |
+
CCCCCC=CCC=CCCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1,0
|
1492 |
+
CO[C@H](C[Hg+])CNC(=O)c1ccccc1OCC(=O)O,0
|
1493 |
+
CC1(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)CCCCC1,0
|
1494 |
+
COc1cc(NCCC[C@H](C)N)c2ncccc2c1,0
|
1495 |
+
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CSCc1ccccc1)NS2(=O)=O,0
|
1496 |
+
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O,0
|
1497 |
+
CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O,0
|
1498 |
+
CC(C)(C)NC[C@H](O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,0
|
1499 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0
|
1500 |
+
CCOC(=O)C1Oc2ccc(Cl)cc2C(C)c2cc(Cl)ccc2O1,0
|
1501 |
+
CC(=O)OC(Cc1ccccc1)(Cc1ccccc1)C(=O)OCCN1CCCCC1,0
|
1502 |
+
CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)cc2)CC1,0
|
1503 |
+
C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O,0
|
1504 |
+
CCCC[C@H](O)c1ccccc1,0
|
1505 |
+
COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O,0
|
1506 |
+
NN=c1cc2c(n[nH]1)CCN(C(=O)c1ccccc1)C2,0
|
1507 |
+
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1,0
|
1508 |
+
C=CC[C@H](Cc1cc(OC)c(OC)c(OC)c1)NC,0
|
1509 |
+
COc1cc2nc(N3CCN(C(=O)C[C@H](C)O)CC3)nc(N)c2cc1OC,0
|
1510 |
+
COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S@+](C)[O-])c2)cc1,0
|
1511 |
+
CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0
|
1512 |
+
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0
|
1513 |
+
O=C(c1ccccc1Nc1ccncc1)N1CCCCC1,0
|
1514 |
+
CCN(CC)CCOc1cc2oc(=O)cc(C)c2cc1OCCN(CC)CC,0
|
1515 |
+
O=C(C[n+]1ccn(C[C@H](OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1,0
|
1516 |
+
COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC(=O)COc2ccc(OC)cc2)[C@H]1OC,0
|
1517 |
+
CC(C)NC[C@H](O)c1ccc(N)c(C#N)c1,0
|
1518 |
+
O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)[C@H]1CCCCN1,0
|
1519 |
+
Cc1ncc([N+](=O)[O-])n1CCc1ccncc1,0
|
1520 |
+
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1,0
|
1521 |
+
C#C[C@]1(O)CCC2C3CCC4=C(CCCC4)C3CC[C@@]21C,0
|
1522 |
+
Nc1c2ccccc2nc2ccccc12,0
|
1523 |
+
CC[C@H](C)[C@H](C)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0
|
1524 |
+
Nc1ncnc(Nc2ccccc2)n1,0
|
1525 |
+
CO[C@H](C[Hg+])Cn1ccc(C(=O)[O-])cc1=O,0
|
1526 |
+
CC(=O)C1CCC2C3C=CC4=CC(=O)CC[C@@]4(C)C3CC[C@]12C,0
|
1527 |
+
COc1cc2nccc(N)c2cc1OC,0
|
1528 |
+
O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1ccccc1,0
|
1529 |
+
CC(=O)[C@@]1(O)CCC2C3CC=C4C=C(OC5CCCC5)CC[C@]4(C)C3CC[C@@]21C,0
|
1530 |
+
CC(C)(CCc1ccccc1)NC[C@H](O)c1ccc2c(c1)CCC(=O)N2,0
|
1531 |
+
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,0
|
1532 |
+
C=CCSC[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0
|
1533 |
+
COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC,0
|
1534 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0
|
1535 |
+
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1N,0
|
1536 |
+
CC1CC[C@]2(CO1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C,0
|
1537 |
+
CCCCOC[C@H](O)COc1ccccc1,0
|
1538 |
+
CC1(C)N=C(N)N=C(N)N1OCc1ccc(Cl)c(Cl)c1,0
|
1539 |
+
C[C@@H](c1ccccc1)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0
|
1540 |
+
Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1,0
|
1541 |
+
N=C(N)[C@H](O)c1ccc2c(c1)OCO2,0
|
1542 |
+
CCCCCCCC(=O)NCCC[C@H](C)Nc1cc(OC)cc2cccnc12,0
|
1543 |
+
Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2,0
|
1544 |
+
CC(C)[C@H](OC(=O)c1cccnc1)c1ccc(Cl)cc1,0
|
1545 |
+
CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)[C@@H](c2cccc3c2OCO3)C(C(=O)OC(C)C)=C(C)N1,0
|
1546 |
+
C[C@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H](O)c1ccccc1,0
|
1547 |
+
CC[C@]1(c2ccccc2)CNC(=S)c2ccccc21,0
|
1548 |
+
Cn1cc2c(NC3=NCCN3)cccc2n1,0
|
1549 |
+
N=C(N)NNCCOc1c(Cl)cccc1Cl,0
|
1550 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3CC(Cl)C4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C,0
|
1551 |
+
O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0
|
1552 |
+
CCCCc1ccc(C(N)=O)nc1,0
|
1553 |
+
COc1c2c(cc3c1OCO3)CC[N+](C)=C2,0
|
1554 |
+
C=C1C[C@@H]1C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,0
|
1555 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1,0
|
1556 |
+
C#C[C@]1(OC(=O)CCCCCC)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C,0
|
1557 |
+
CCC(=O)[C@@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3CC[C@@]21C,0
|
1558 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccnc1,0
|
1559 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CC[C@@]21C,0
|
1560 |
+
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,0
|
1561 |
+
O[C@H](CON=C(Cl)c1cccnc1)CN1CCCCC1,0
|
1562 |
+
N=C(N)NC[C@H]1CCCCCCN1,0
|
1563 |
+
COc1cc2nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc(N)c2cc1OC,0
|
1564 |
+
N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1,0
|
1565 |
+
[O-][n+]1cccc(CO)c1,0
|
1566 |
+
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC,0
|
1567 |
+
O=c1cc(CN2CCOCC2)c2ccc(O)cc2o1,0
|
1568 |
+
c1ccc([C@@H](CC2=NCCN2)c2ccccn2)cc1,0
|
1569 |
+
CC(C)(C)c1cc(C(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,0
|
1570 |
+
O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])s1,0
|
1571 |
+
COC[C@H](O)COC(C)(C)C,0
|
1572 |
+
O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,0
|
1573 |
+
CC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-],0
|
1574 |
+
CCCc1ncc(C(=O)O)s1,0
|
1575 |
+
CC#C[C@]1(O)CCC2C3CC(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1576 |
+
C[C@H](NCCCCc1ccccc1)[C@H](O)c1ccc2c(c1)CCS2,0
|
1577 |
+
Cc1ccccc1N1CCN([C@H]2CCc3cc(O)ccc3C2)CC1,0
|
1578 |
+
FC(F)(F)c1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1,0
|
1579 |
+
Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)C[C@H](C(=O)N1CCOCC1)C3,0
|
1580 |
+
CCCCCCCCCCCCS[C@H](C(=O)Nc1cc(C)c(O)c(C)c1C)c1ccccc1,0
|
1581 |
+
CCC(CCC(C)C1CCC2C3CC=C4CC(OC(=O)C(C)(C)Oc5ccc(Cl)cc5)CC[C@]4(C)C3CC[C@]12C)C(C)C,0
|
1582 |
+
C=CC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0
|
1583 |
+
CCCC(=O)O[C@]1(C(C)=O)CCCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C,0
|
1584 |
+
CCCCCC=CCC=CCCCCCCCC(=O)NC1CCCCC1,0
|
1585 |
+
CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,0
|
1586 |
+
CCOC(=O)[C@@](C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,0
|
1587 |
+
CO[C@H](C[Hg+])CNC(=O)c1ccccc1OCC(=O)[O-],0
|
1588 |
+
C#C[C@]1(O)CCC2C3CC=C4CCCCC4C3CC[C@@]21C,0
|
1589 |
+
CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O,0
|
1590 |
+
Clc1nc(-n2ccnc2)c2ccccc2c1-c1ccccc1,0
|
1591 |
+
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,0
|
1592 |
+
CC(C)(C)c1ccc(OC[C@H](O)COc2ccc(C(=O)O)cc2)cc1,0
|
1593 |
+
Nc1ccc(SCC2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1,0
|
1594 |
+
CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(O)CC[C@]4(C)C3CC[C@@]21C,0
|
1595 |
+
N#Cc1ccc(NC(=O)NC(=N)N)cc1Cl,0
|
1596 |
+
COc1c2c(cc3c1[C@H](O)N(C)CC3)OCO2,0
|
1597 |
+
O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1,0
|
1598 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCSCCCCCCCCCCSCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0
|
1599 |
+
CC[C@H](O)c1ccccc1,0
|
1600 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cccnc1,0
|
1601 |
+
Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,0
|
1602 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1603 |
+
Cc1ccc(F)cc1NC1=NCCN1,0
|
1604 |
+
C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0
|
1605 |
+
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0
|
1606 |
+
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,0
|
1607 |
+
O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,0
|
1608 |
+
Cc1ccc(S(=O)(=O)NC(=O)N2CCCC2)cc1,0
|
1609 |
+
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0
|
1610 |
+
Cc1ccc(Cl)cc1NC(=S)NCC(C)C,0
|
1611 |
+
CC(=O)[C@@]1(O)CCC2C3C=CC4=CC(=O)CCC4C3CC[C@@]21C,0
|
1612 |
+
CCCCCCCCCCCCCC[C@]1(C(=O)O)CO1,0
|
1613 |
+
COc1cc(NCCCCCNC(C)C)c2ncccc2c1,0
|
1614 |
+
Nc1cccc(S(=O)(=O)Nc2ncc(Cl)cn2)c1,0
|
1615 |
+
COC(=O)C1Oc2ccc(Cl)cc2Cc2cc(Cl)ccc2O1,0
|
1616 |
+
COc1cc(C(=S)N2CCOCC2)ccc1O,0
|
1617 |
+
OCCSCCCCCCCCCCSCCO,0
|
1618 |
+
Cn1c([N+](=O)[O-])cnc1C=NN1C[C@H](CN2CCOCC2)OC1=O,0
|
1619 |
+
Cc1cc(=O)oc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc12,0
|
1620 |
+
COCCOC[C@H](CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O,0
|
1621 |
+
Cc1c(C=O)c(=O)n(-c2ccccc2)n1C,0
|
1622 |
+
CC(=O)[C@@]1(Br)CCC2C3CC(F)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1623 |
+
COC[C@]1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(/C=N/O)cc3)C[C@@]21C,0
|
1624 |
+
C[C@H](Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0
|
1625 |
+
COc1ccccc1OCCNC[C@H](O)c1ccc(C)c(S(N)(=O)=O)c1,0
|
1626 |
+
CCOC(=O)[C@@](C)(N)CCC=CC(O)=CO,0
|
1627 |
+
Cc1c(C(=O)CCN2CC=C(c3ccc(F)cc3)CC2)cnn1CCO,0
|
1628 |
+
CCN(CC)CCNC(=O)c1c(O)c2ccccc2oc1=O,0
|
1629 |
+
Oc1ccccc1[Hg+],0
|
1630 |
+
CC(=O)[C@@]1(O)CCC2C3CC(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1631 |
+
O=C(O)COc1ccccc1C(=O)NC[C@H](O)C[Hg+],0
|
1632 |
+
CCCCC[C@@H]1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0
|
1633 |
+
O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0
|
1634 |
+
CCOCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O,0
|
1635 |
+
CC(C)c1ncc([N+](=O)[O-])n1C,0
|
1636 |
+
C[C@]12C=CC(=O)C=C1C1CC1C1C2CC[C@@]2(C)C1C1CC1[C@@]21CCC(=O)O1,0
|
1637 |
+
CCOc1ccc2nc(S[C@@](C)(C(=O)O)c3ccccc3)sc2c1,0
|
1638 |
+
N=C(NO)N/N=C/c1c(Cl)cccc1Cl,0
|
1639 |
+
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1ccccc1)NC2=O,0
|
1640 |
+
COC(C[Hg+])CNC(=O)C1CC[C@@](C)(C(=O)O)C1(C)C,0
|
1641 |
+
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,0
|
1642 |
+
CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ccccc2n1,0
|
1643 |
+
C[C@]1(c2ccccc2)OC(C(=O)O)=CC1=O,0
|
1644 |
+
CC(C)NC[C@H](O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1,0
|
1645 |
+
CCCCCCCCCCCC[C@@](C#N)(CCCN(C)CCc1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1,0
|
1646 |
+
CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](C)c1ccccc1,0
|
1647 |
+
CCCCCCCCc1ccc(C(=O)CCN2CCCCC2)cc1,0
|
1648 |
+
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0
|
1649 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3C(C)C[C@@]21C,0
|
1650 |
+
CCCCOCC(O)COCCCC,0
|
1651 |
+
CC(=O)OC(Cc1ccccc1Cl)(Cc1ccccc1Cl)C(=O)OCCN1C(C)(C)CCCC1(C)C,0
|
1652 |
+
c1ccc2c(c1)OC[C@H](CN1CCN(C[C@H]3COc4ccccc4O3)CC1)O2,0
|
1653 |
+
Fc1cccc2c1CN(NC1=NCCN1)C2,0
|
1654 |
+
CC(=O)c1ccc2[nH]cc(CCN)c2c1,0
|
1655 |
+
O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1,0
|
1656 |
+
Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,0
|
1657 |
+
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)[C@H]1c1cc([N+](=O)[O-])ccc1F,0
|
1658 |
+
CN1C(=N)N(c2ccc(Cl)cc2)CC1=O,0
|
1659 |
+
CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F,0
|
1660 |
+
C=CCN1CCc2nc(N)sc2CC1,0
|
1661 |
+
CC(C)(C)c1cc(CCCOCc2cccnc2)cc(C(C)(C)C)c1O,0
|
1662 |
+
NS(=O)(=O)c1cc(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)ccc1Cl,0
|
1663 |
+
CCCCNC(=N)NC(=N)N,0
|
1664 |
+
Cc1c(C)c2c(c(C)c1OC(=O)C(C)(C)Oc1ccc(Cl)cc1)CC[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0
|
1665 |
+
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(CN3CCCCC3)o2)[C@H]1c1ccccc1F,0
|
1666 |
+
CCc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12,0
|
1667 |
+
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)(Cl)Cl)NS2(=O)=O,0
|
1668 |
+
CC(=O)C1CCC2C3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)C3CC[C@]12C,0
|
1669 |
+
O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,0
|
1670 |
+
Cc1nc2cc([C@H](c3ccccc3)n3ccnc3)ccc2[nH]1,0
|
1671 |
+
CN1CCC[C@@H]1COC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0
|
1672 |
+
CCOC(=O)NNc1nncc2ccccc12,0
|
1673 |
+
C#C[C@]1(OC(C)=O)CCC2C3CC=C4C=C(OC5CCCC5)CCC4C3CC[C@@]21C,0
|
1674 |
+
C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1675 |
+
CCC(/C=C/C(C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C)C(C)C,0
|
1676 |
+
O=C(c1cccnc1)N1CCOCC1,0
|
1677 |
+
COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC,0
|
1678 |
+
CCCN(CCC)S(=O)(=O)c1ccc(C)cc1,0
|
1679 |
+
CC(=O)O[C@]1(C(C)=O)CCC2C3CC(C)C4=CCCC[C@]4(C)C3CC[C@@]21C,0
|
1680 |
+
O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(F)cc2)o1,0
|
1681 |
+
CCN1CCc2nc(N)oc2CC1,0
|
1682 |
+
COC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12,0
|
1683 |
+
CC1=C(C)C(=O)C(CC[C@](C)(O)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O,0
|
1684 |
+
CC(C)(CO)CCCCCCC(C)(C)CO,0
|
1685 |
+
CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0
|
1686 |
+
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,0
|
1687 |
+
O=CNc1ccc(S(=O)(=O)c2ccc(NC=O)cc2)cc1,0
|
1688 |
+
COc1ccc2c(c1)c(-c1ccccc1)nc(=O)n2CC1CC1,0
|
1689 |
+
CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1690 |
+
CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc1cccc2[nH]ccc12,0
|
1691 |
+
Cc1ccc(S(=O)(=O)Oc2ccc(O)c(S(=O)(=O)O)c2)cc1,0
|
1692 |
+
Cc1cc(C)cc(-c2c(O)c3ccccc3oc2=O)c1,0
|
1693 |
+
CCOC(=O)c1cnc2n(c1=O)[C@@H](C)CC[C@H]2CC(=O)O,0
|
1694 |
+
CN(C[C@@]1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0
|
1695 |
+
CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC[C@H]1C(=O)O,0
|
1696 |
+
CN(C)c1ccc(C2C[C@]3(C)C(CC[C@]3(O)CCCO)C3CCC4=CC(=O)CCC4=C23)cc1,0
|
1697 |
+
CC(=O)[C@@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3CC[C@@]21C,0
|
1698 |
+
CCCCCCOC[C@H](O)COc1ccccc1C(=O)O,0
|
1699 |
+
C[C@H]1C[C@@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1,0
|
1700 |
+
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0
|
1701 |
+
CC(=O)C1CCC2C3CC=C4C=C(OC5CCCC5)CC[C@]4(C)C3CC[C@]12C,0
|
1702 |
+
N=C(N)NCc1ccc2c(c1)OCCO2,0
|
1703 |
+
O=C(O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0
|
1704 |
+
O=C1C(O)=C(C2CCCCC2)C(=O)c2ccccc21,0
|
1705 |
+
CCN(CC)CCN(CCN(CC)CC)c1cc(OC)c(OC)cc1Br,0
|
1706 |
+
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0
|
1707 |
+
O=C(O)c1cc(Cl)c2c(c1O)CCC2,0
|
1708 |
+
COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1,0
|
1709 |
+
C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,0
|
1710 |
+
NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl,0
|
1711 |
+
CCCCCCCCCCCCCC[C@]1(C(=O)OC)CO1,0
|
1712 |
+
CC(=O)O[C@]1(C(C)=O)C(C)CC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0
|
1713 |
+
C=C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C,0
|
1714 |
+
O=c1oc2ccccc2c(O)c1[C@@H](C[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)s1,0
|
1715 |
+
CCCC[C@H](O)c1cc(C(=O)O)ccc1O,0
|
1716 |
+
N=C(N)NCCCC(N)=O,0
|
1717 |
+
O=S(=O)(O)c1ccc(O)cc1O,0
|
1718 |
+
CC(=O)OC1C=C2C(C)=CC3C(CC[C@@]4(C)C3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1,0
|
1719 |
+
Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,0
|
1720 |
+
CC(C)C[C@@H](N)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1,1
|
1721 |
+
CS(=O)(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1,1
|
1722 |
+
CN(C)CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1723 |
+
CC(C)C[C@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1724 |
+
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1725 |
+
CC(C)[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1726 |
+
CC(C)C[C@@H](N)C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1727 |
+
CC(C)(C)CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1728 |
+
CN1CCC(C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1,1
|
1729 |
+
CCC(C)(C)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1730 |
+
C[C@H](O)[C@H](N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1731 |
+
CCS(=O)(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1732 |
+
CS(=O)(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1733 |
+
CCCS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1734 |
+
CN(C)CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1735 |
+
CS(=O)(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
|
1736 |
+
CN(C)CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1,1
|
1737 |
+
C=CCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1738 |
+
CCN(CC)C(=O)n1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1739 |
+
COCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1740 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCN4CCOCC4)c4ncnc(N)c34)cc2)no1,1
|
1741 |
+
CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1742 |
+
C=CCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21,1
|
1743 |
+
CCC#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1744 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(Cc4ccccc4)c4ncnc(N)c34)cc2)no1,1
|
1745 |
+
CCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1746 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c[nH]c4ncnc(N)c34)cc2F)no1,1
|
1747 |
+
Cn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1748 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCCO)c4ncnc(N)c34)cc2)no1,1
|
1749 |
+
C=C(C)Cn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1750 |
+
CC#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1751 |
+
CCCCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1752 |
+
COCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21,1
|
1753 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2)no1,1
|
1754 |
+
CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1755 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)no1,1
|
1756 |
+
C#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21,1
|
1757 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCN4CCOCC4)c4ncnc(N)c34)cc2)no1,1
|
1758 |
+
CN(C)CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1759 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2F)no1,1
|
1760 |
+
CC(C)=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1761 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CC#N)c4ncnc(N)c34)cc2F)no1,1
|
1762 |
+
C#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1763 |
+
C=CCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1764 |
+
C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21,1
|
1765 |
+
CC(C)(C)OC(=O)N1CCN(CCn2cc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c3c(N)ncnc32)CC1,1
|
1766 |
+
CCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1767 |
+
CCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1768 |
+
C=CCCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1769 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCN4CCNCC4)c4ncnc(N)c34)cc2)no1,1
|
1770 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CC#N)c4ncnc(N)c34)cc2)no1,1
|
1771 |
+
CCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21,1
|
1772 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCN4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)cc2)no1,1
|
1773 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2)no1,1
|
1774 |
+
CC(C)n1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1775 |
+
C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21,1
|
1776 |
+
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,1
|
1777 |
+
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,1
|
1778 |
+
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,1
|
1779 |
+
CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,1
|
1780 |
+
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1
|
1781 |
+
CC(=O)[C@@]1(O)CCC2C3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0
|
1782 |
+
CCCC[C@@H](CC)COC(=O)c1ccccc1O,0
|
1783 |
+
CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1,1
|
1784 |
+
CCC(=O)O[C@]1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C,0
|
1785 |
+
CN(C)c1ccc(N)cc1,1
|
1786 |
+
NC[C@H](O)c1ccc(O)c(O)c1,0
|
1787 |
+
NC(N)=N/N=C/c1c(Cl)cccc1Cl,1
|
1788 |
+
OC/C=C/c1ccccc1,0
|
1789 |
+
O=C(O)c1ccccc1,0
|