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karina-zadorozhny
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M320M-multi-modal-molecular-dataset

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170M
smiles
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Description
stringlengths
6
6.65k
__index_level_0__
int64
1
21.5M
104,132,675
C#CCOc1cc(C(=O)O)cc(C(C)C)n1
cid is 104132675,compound_name is 2-Propan-2-yl-6-prop-2-ynoxypyridine-4-carboxylic acid,cid_paras is 104132675,Molecular_Weight is 219.24,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 219.08954328,Monoisotopic_Mass is 219.08954328,Topological_Polar_Surface_Area is 59.4,"Unit":"Ų",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 292.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
12,092,425
19,952,643
CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
cid is 19952643,compound_name is H-DL-Tyr-DL-Gln-DL-Met-DL-Glu-OH,cid_paras is 19952643,Molecular_Weight is 569.6,XLogP3 is -4.1,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 18,Exact_Mass is 569.21554888,Monoisotopic_Mass is 569.21554888,Topological_Polar_Surface_Area is 277,"Unit":"Ų",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 867.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
10,070,049
106,000,378
O=S(=O)(Nc1ccncc1F)N1CCCC(CO)C1
cid is 106000378,compound_name is N-(3-fluoropyridin-4-yl)-3-(hydroxymethyl)piperidine-1-sulfonamide,cid_paras is 106000378,Molecular_Weight is 289.33,XLogP3 is -0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 289.08964072,Monoisotopic_Mass is 289.08964072,Topological_Polar_Surface_Area is 90.9,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 387,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
13,267,656
110,664,042
COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccccc1
cid is 110664042,compound_name is N-(2-hydroxy-2-phenylpropyl)-2-methoxy-4,5-dimethylbenzenesulfonamide,cid_paras is 110664042,Molecular_Weight is 349.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 349.13477939,Monoisotopic_Mass is 349.13477939,Topological_Polar_Surface_Area is 84,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 498,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
14,699,757
155,471,921
COc1ccc(CCOc2cc3c(cc2OC)CCN(C(=O)NCc2ccon2)C3c2ccc(C(F)(F)F)cc2C)cc1N
cid is 155471921,compound_name is 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide,cid_paras is 155471921,Molecular_Weight is 610.6,XLogP3 is 5.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 9,Exact_Mass is 610.24030465,Monoisotopic_Mass is 610.24030465,Topological_Polar_Surface_Area is 112,"Unit":"Ų",Heavy_Atom_Count is 44,Formal_Charge is 0,Complexity is 931,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
17,811,745
110,501,086
COCOc1ccc(/C=C/C(=O)Nc2cc(OC)ccc2OC)cc1
cid is 110501086,compound_name is (E)-N-(2,5-dimethoxyphenyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide,cid_paras is 110501086,Molecular_Weight is 343.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 343.14197277,Monoisotopic_Mass is 343.14197277,Topological_Polar_Surface_Area is 66,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 420,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
20,460,693
123,861,361
C=CC(=C)C(C)(C)c1ccc(O)cc1
cid is 123861361,compound_name is 4-(2-Methyl-3-methylidenepent-4-en-2-yl)phenol,cid_paras is 123861361,Molecular_Weight is 188.26,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 188.120115130,Monoisotopic_Mass is 188.120115130,Topological_Polar_Surface_Area is 20.2,"Unit":"Ų",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 219,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
2,001,799
142,261,310
CCOc1ccc(-c2csc(=NC(=O)c3ccc(C)nc3)n2CCCNC(=O)C(C)OC)cc1
cid is 142261310,compound_name is N-[4-(4-ethoxyphenyl)-3-[3-(2-methoxypropanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide,cid_paras is 142261310,Molecular_Weight is 482.6,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 482.19877662,Monoisotopic_Mass is 482.19877662,Topological_Polar_Surface_Area is 118,"Unit":"Ų",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 751.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
16,604,932
106,889,548
O=C(O)C1CCN(Cc2occc2Br)C1
cid is 106889548,compound_name is 1-[(3-Bromofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid,cid_paras is 106889548,Molecular_Weight is 274.11,XLogP3 is -1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 273.00006,Monoisotopic_Mass is 273.00006,Topological_Polar_Surface_Area is 53.7,"Unit":"Ų",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 249,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
13,917,139
156,537,488
CN(c1cccc(C2=CCNCC2)c1)c1nc2nncn2c2cc(Cl)ccc12
cid is 156537488,compound_name is US11845723, Example 350,cid_paras is 156537488,Molecular_Weight is 390.9,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 390.1359723,Monoisotopic_Mass is 390.1359723,Topological_Polar_Surface_Area is 58.4,"Unit":"Ų",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 585,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
13,027,171
158,135,323
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC(C)(C)SSc1nc2ccccc2n1C)C(C)C
cid is 158135323,compound_name is [2-methyl-2-[(1-methylbenzimidazol-2-yl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate,cid_paras is 158135323,Molecular_Weight is 1010.4,XLogP3 is 8.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 28,Exact_Mass is 1009.56322159,Monoisotopic_Mass is 1009.56322159,Topological_Polar_Surface_Area is 211,"Unit":"Ų",Heavy_Atom_Count is 70,Formal_Charge is 0,Complexity is 1680,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
18,598,490
106,124,811
O=C(NCC1CCC(O)C1)N1CCCCCC1
cid is 106124811,compound_name is N-[(3-hydroxycyclopentyl)methyl]azepane-1-carboxamide,cid_paras is 106124811,Molecular_Weight is 240.34,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 240.183778013,Monoisotopic_Mass is 240.183778013,Topological_Polar_Surface_Area is 52.6,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 250,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
13,391,139
104,155,849
CC(C)CCCOc1cc(CNC2CC2)cc(C(C)C)n1
cid is 104155849,compound_name is N-[[2-(4-methylpentoxy)-6-propan-2-ylpyridin-4-yl]methyl]cyclopropanamine,cid_paras is 104155849,Molecular_Weight is 290.4,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 9,Exact_Mass is 290.235813585,Monoisotopic_Mass is 290.235813585,Topological_Polar_Surface_Area is 34.2,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 289.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
12,115,495
144,616,784
N/N=C(\NN)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
cid is 144616784,compound_name is N,N'-diamino-4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]benzenecarboximidamide,cid_paras is 144616784,Molecular_Weight is 393.9,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 393.1468714,Monoisotopic_Mass is 393.1468714,Topological_Polar_Surface_Area is 114,"Unit":"Ų",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 537.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
18,158,445
143,497,837
CCOC1=CC=CCC1S
Complexity is 161.0,Compound_Is_Canonicalized is Yes,Covalently_Bonded_Unit_Count is 1,Defined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Exact_Mass is 156.06088618,Formal_Charge is 0,Heavy_Atom_Count is 10,Hydrogen_Bond_Acceptor_Count is 2,Hydrogen_Bond_Donor_Count is 1,Isotope_Atom_Count is 0,Molecular_Weight is 156.25,Monoisotopic_Mass is 156.06088618,Rotatable_Bond_Count is 2,Topological_Polar_Surface_Area is 10.2,"Unit":"Ų",Undefined_Atom_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,XLogP3 is 2.1,cid is 143497837,cid_paras is 143497837,compound_name is 2-Ethoxycyclohexa-2,4-diene-1-thiol
2,893,496
123,965,180
O=C1OC(C(O)COP(=O)(O)O)C(O)CC1O
cid is 123965180,compound_name is [2-(3,5-Dihydroxy-6-oxooxan-2-yl)-2-hydroxyethyl] dihydrogen phosphate,cid_paras is 123965180,Molecular_Weight is 272.15,XLogP3 is -2.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 272.02971899,Monoisotopic_Mass is 272.02971899,Topological_Polar_Surface_Area is 154,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 325,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
2,101,765
10,545,069
[2H]C([2H])([2H])C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C([2H])([2H])[C@@H](O)C([2H])([2H])C[C@]4(C)[C@H]3CC[C@@]21C
cid is 10545069,compound_name is 2,2,2-trideuterio-1-[(3S,8R,9S,10R,13S,14S,17R)-2,2,4,4-tetradeuterio-3,17-dihydroxy-10,13-dimethyl-1,3,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone,cid_paras is 10545069,Molecular_Weight is 339.5,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 339.27908210,Monoisotopic_Mass is 339.27908210,Topological_Polar_Surface_Area is 57.5,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 596,Isotope_Atom_Count is 7,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
8,318,448
155,512,577
C=CCc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)c(OC)cc1O
cid is 155512577,compound_name is (E)-3-(4-hydroxy-2-methoxy-5-prop-2-enylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one,cid_paras is 155512577,Molecular_Weight is 394.5,XLogP3 is 6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 394.17802393,Monoisotopic_Mass is 394.17802393,Topological_Polar_Surface_Area is 76,"Unit":"Ų",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 592,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
17,839,510
10,748,556
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
cid is 10748556,compound_name is N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide,cid_paras is 10748556,Molecular_Weight is 1024.3,XLogP3 is 7,Hydrogen_Bond_Donor_Count is 12,Hydrogen_Bond_Acceptor_Count is 18,Rotatable_Bond_Count is 39,Exact_Mass is 1023.67056525,Monoisotopic_Mass is 1023.67056525,Topological_Polar_Surface_Area is 307,"Unit":"Ų",Heavy_Atom_Count is 71,Formal_Charge is 0,Complexity is 1370,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 17,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
8,516,264
97,285,704
O=C1OCc2cc(NC(=O)N3CCC([C@H](O)c4ccccn4)CC3)ccc21
cid is 97285704,compound_name is 4-[(S)-hydroxy(pyridin-2-yl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-1-carboxamide,cid_paras is 97285704,Molecular_Weight is 367.4,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 367.15320616,Monoisotopic_Mass is 367.15320616,Topological_Polar_Surface_Area is 91.8,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 549.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
11,612,876
43,031,360
Cc1cc(C(=O)NC(C)c2ccc(F)c(F)c2)on1
CID is 43031360,compound_name is N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide,cid_paras is 43031360,Molecular_Weight is 266.24,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 266.08668395,Monoisotopic_Mass is 266.08668395,Topological_Polar_Surface_Area is 55.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 330.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
482,947
10,460,507
CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Oc1ccc(Cl)cc1O2
cid is 10460507,compound_name is N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide,cid_paras is 10460507,Molecular_Weight is 448.9,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 448.1401142,Monoisotopic_Mass is 448.1401142,Topological_Polar_Surface_Area is 101,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 617,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
8,236,238
157,208,085
CC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1ccc1ccccc21.c1ccc(-c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc4c5ccccc5ccc4c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
cid is 157208085,compound_name is 4-Chrysen-6-yl-2,6-diphenylpyrimidine;4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-(10-phenylanthracen-9-yl)pyrimidine;4,6-diphenyl-2-triphenylen-2-ylpyrimidine,cid_paras is 157208085,Molecular_Weight is 1876.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 13,Exact_Mass is 1875.76349987,Monoisotopic_Mass is 1874.76014503,Topological_Polar_Surface_Area is 103,"Unit":"Ų",Heavy_Atom_Count is 147,Formal_Charge is 0,Complexity is 2860.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 4,Compound_Is_Canonicalized is Yes
3,056,887
158,722,160
P.c1ccc2ccccc2c1
cid is 158722160,compound_name is Naphthalene;phosphane,cid_paras is 158722160,Molecular_Weight is 162.17,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 162.059837349,Monoisotopic_Mass is 162.059837349,Topological_Polar_Surface_Area is 0,"Unit":"Ų",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 80.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes
3,566,455
115,296,210
O=C(O)c1cc(Nc2ncnc3c2CCCC3)ccc1Br
cid is 115296210,compound_name is 2-Bromo-5-(5,6,7,8-tetrahydroquinazolin-4-ylamino)benzoic acid,cid_paras is 115296210,Molecular_Weight is 348.19,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 347.02694,Monoisotopic_Mass is 347.02694,Topological_Polar_Surface_Area is 75.1,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 382,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
21,106,115
123,973,790
CCCCCCCCCCCCCCCC[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(C)cc21
cid is 123973790,compound_name is 7-(2-Ethylhexyl)-7-hexadecyl-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene,cid_paras is 123973790,Molecular_Weight is 559.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 21,Exact_Mass is 558.37492073,Monoisotopic_Mass is 558.37492073,Topological_Polar_Surface_Area is 56.5,"Unit":"Ų",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 570,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
2,109,986
24,980,869
Cc1ccnc(NC(=O)CNC(=O)c2ccc3ccccc3c2)c1
CID is 24980869,compound_name is N-[2-[(4-methylpyridin-2-yl)amino]-2-oxoethyl]naphthalene-2-carboxamide,cid_paras is 24980869,Molecular_Weight is 319.4,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 319.132076794,Monoisotopic_Mass is 319.132076794,Topological_Polar_Surface_Area is 71.1,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 454.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
232,405
4,244,206
CC(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1
CID is 4244206,compound_name is N-(4-acetylphenyl)-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide,cid_paras is 4244206,Molecular_Weight is 310.3,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 310.09535693,Monoisotopic_Mass is 310.09535693,Topological_Polar_Surface_Area is 75.7,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 485.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
65,911
144,609,631
C/C=C\CC[C@H](C)C[C@@H](CC)C(NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H](Oc2nccc3c4c(ccc23)OCCO4)C[C@H]1C(N)=O.CC.CCC(=O)NS(=O)(=O)C1(CC)CC1.[HH].[HH].[HH]
cid is 144609631,compound_name is ethane;N-(1-ethylcyclopropyl)sulfonylpropanamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3-ethyl-5-methyl-1-oxodec-8-en-2-yl]carbamate,cid_paras is 144609631,Molecular_Weight is 920.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 18,Exact_Mass is 919.49519917,Monoisotopic_Mass is 919.49519917,Topological_Polar_Surface_Area is 214,"Unit":"Ų",Heavy_Atom_Count is 63,Formal_Charge is 0,Complexity is 1440.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 6,Compound_Is_Canonicalized is Yes
18,152,081
145,067,392
c1ccc(N(c2ccc(-c3nc4ccccc4c4c5ccccc5c5sc6ccccc6c5c34)cc2)c2ccc3ccccc3c2)cc1
cid is 145067392,compound_name is N-phenyl-N-[4-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)phenyl]naphthalen-2-amine,cid_paras is 145067392,Molecular_Weight is 628.8,XLogP3 is 13.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 628.19732008,Monoisotopic_Mass is 628.19732008,Topological_Polar_Surface_Area is 44.4,"Unit":"Ų",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 1080.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
18,546,833
159,268,845
CN(C)CCN(C)C(=O)CCCC(=O)C(C)(C)C.CN(C)CCN(C)C(=O)CN(C)CC(=O)C(C)(C)C.CN(CCN1CCCCC1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)C(C)(C)C.CN(CCN1CCCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)C(C)(C)C.C[C@@H](CCC(=O)C(C)(C)C)C(=O)N(C)CCN(C)C.C[C@@H](CCC(=O)N(C)CCN(C)C)C(=O)C(C)(C)C.C[C@H](CCC(=O)C(C)(C)C)C(=O)N(C)CCN(C)C.C[C@H](CCC(=O)N(C)CCN(C)C)C(=O)C(C)(C)C
cid is 159268845,compound_name is N-[2-(dimethylamino)ethyl]-2-[(3,3-dimethyl-2-oxobutyl)-methylamino]-N-methylacetamide;(2S)-N-[2-(dimethylamino)ethyl]-N,2,6,6-tetramethyl-5-oxoheptanamide;(2R)-N-[2-(dimethylamino)ethyl]-N,2,6,6-tetramethyl-5-oxoheptanamide;(4R)-N-[2-(dimethylamino)ethyl]-N,4,6,6-tetramethyl-5-oxoheptanamide;(4S)-N-[2-(dimethylamino)ethyl]-N,4,6,6-tetramethyl-5-oxoheptanamide;N-[2-(dimethylamino)ethyl]-N,6,6-trimethyl-5-oxoheptanamide;(1R,2S)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(2-piperidin-1-ylethyl)cyclohexane-1-carboxamide;(1S,2R)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(2-piperidin-1-ylethyl)cyclohexane-1-carboxamide,cid_paras is 159268845,Molecular_Weight is 2282.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 25,Rotatable_Bond_Count is 60,Exact_Mass is 2281.92267976,Monoisotopic_Mass is 2280.91932492,Topological_Polar_Surface_Area is 328,"Unit":"Ų",Heavy_Atom_Count is 161,Formal_Charge is 0,Complexity is 1640,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 8,Compound_Is_Canonicalized is Yes
3,634,894
144,523,660
Cc1ccccc1C1c2ccccc21
cid is 144523660,compound_name is 7-(2-Methylphenyl)bicyclo[4.1.0]hepta-1,3,5-triene,cid_paras is 144523660,Molecular_Weight is 180.24,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 1,Exact_Mass is 180.093900383,Monoisotopic_Mass is 180.093900383,Topological_Polar_Surface_Area is 0,"Unit":"Ų",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 196.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
18,078,292
141,775,273
COc1ccc2c(c1)OC(c1ccccc1)CC2.Cl
cid is 141775273,compound_name is 7-methoxy-2-phenyl-3,4-dihydro-2H-chromene;hydrochloride,cid_paras is 141775273,Molecular_Weight is 276.76,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 276.0917075,Monoisotopic_Mass is 276.0917075,Topological_Polar_Surface_Area is 18.5,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 260.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes
16,116,923
159,237,961
CC(C)NS(=O)(=O)C1CC1.COc1ccc(-c2nnn(C(C)C)n2)cc1
cid is 159237961,compound_name is 5-(4-methoxyphenyl)-2-propan-2-yltetrazole;N-propan-2-ylcyclopropanesulfonamide,cid_paras is 159237961,Molecular_Weight is 381.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 381.18346091,Monoisotopic_Mass is 381.18346091,Topological_Polar_Surface_Area is 107,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 414,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes
3,838,212
123,767,120
CC1CN2c3c(cc4c(N5C(=O)OCC5CCO)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1
cid is 123767120,compound_name is 17'-Fluoro-13'-[4-(2-hydroxyethyl)-2-oxo-1,3-oxazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione,cid_paras is 123767120,Molecular_Weight is 517.5,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 3,Exact_Mass is 517.16089090,Monoisotopic_Mass is 517.16089090,Topological_Polar_Surface_Area is 164,"Unit":"Ų",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 996,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
1,911,392
109,104,018
O=C(NCC1CCCO1)c1cncc(C(=O)Nc2c(F)cccc2F)c1
cid is 109104018,compound_name is 5-N-(2,6-difluorophenyl)-3-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide,cid_paras is 109104018,Molecular_Weight is 361.3,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 361.12379774,Monoisotopic_Mass is 361.12379774,Topological_Polar_Surface_Area is 80.3,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 498,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
19,785,157
111,941,970
CCNC(=NCc1ccc(OC)c(OC2CCCC2)c1)NCCC(=O)N(CC)CC.I
cid is 111941970,compound_name is 3-[[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide,cid_paras is 111941970,Molecular_Weight is 546.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 13,Exact_Mass is 546.20669,Monoisotopic_Mass is 546.20669,Topological_Polar_Surface_Area is 75.2,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 519,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes
15,908,170
157,443,179
CCCCCN=C=O.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1CC(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
cid is 157443179,compound_name is (4R,5S)-3-(4-azidobutyl)-4-[(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-methoxy-3,5-dimethyl-2-oxo-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octyl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one;6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;1-isocyanatopentane,cid_paras is 157443179,Molecular_Weight is 1591.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 25,Rotatable_Bond_Count is 40,Exact_Mass is 1590.04701664,Monoisotopic_Mass is 1590.04701664,Topological_Polar_Surface_Area is 290,"Unit":"Ų",Heavy_Atom_Count is 111,Formal_Charge is 0,Complexity is 2710.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 15,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes
3,256,809
114,185,936
Cc1[nH]nc(C(=O)O)c1S(=O)(=O)NCc1ccno1
cid is 114185936,compound_name is 5-methyl-4-(1,2-oxazol-5-ylmethylsulfamoyl)-1H-pyrazole-3-carboxylic acid,cid_paras is 114185936,Molecular_Weight is 286.27,XLogP3 is -0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 286.03719061,Monoisotopic_Mass is 286.03719061,Topological_Polar_Surface_Area is 147,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 436,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
5,239,169
115,258,673
COCN(C)Cc1cc(C)c(C)cc1OC
cid is 115258673,compound_name is 1-(2-methoxy-4,5-dimethylphenyl)-N-(methoxymethyl)-N-methylmethanamine,cid_paras is 115258673,Molecular_Weight is 223.31,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 223.157228913,Monoisotopic_Mass is 223.157228913,Topological_Polar_Surface_Area is 21.7,"Unit":"Ų",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 198,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
21,068,808
4,732,325
Cc1cc(C)c(NC(=O)c2cc(C)nc3ccc(F)cc23)c([N+](=O)[O-])c1
cid is 4732325,compound_name is N-(2,4-dimethyl-6-nitrophenyl)-6-fluoro-2-methylquinoline-4-carboxamide,cid_paras is 4732325,Molecular_Weight is 353.3,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 353.11756954,Monoisotopic_Mass is 353.11756954,Topological_Polar_Surface_Area is 87.8,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 541,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
6,261,697
6,679,957
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C3O[C@H](CN4CCC5(CC4)OCCO5)C[C@H](c4ccc(CO)cc4)O3)c2)cc1
cid is 6679957,compound_name is (2R)-N-[3-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide,cid_paras is 6679957,Molecular_Weight is 741.9,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 12,Exact_Mass is 741.30838664,Monoisotopic_Mass is 741.30838664,Topological_Polar_Surface_Area is 144,"Unit":"Ų",Heavy_Atom_Count is 53,Formal_Charge is 0,Complexity is 1240,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
6,731,678
16,915,048
O=C(Nc1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccc(Cl)cc1
cid is 16915048,compound_name is 4-chloro-N-(4-(4-(2-chlorophenyl)piperazine-1-carbonyl)thiazol-2-yl)benzamide,cid_paras is 16915048,Molecular_Weight is 461.4,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 460.0527524,Monoisotopic_Mass is 460.0527524,Topological_Polar_Surface_Area is 93.8,"Unit":"Ų",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 612,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
4,428,962
19,978,216
CCCC1=C(C(=O)N(CCO)c2cc(Cl)cc(Cl)c2)SC2=NCCCN21.Cl
cid is 19978216,compound_name is N-(3,5-dichlorophenyl)-N-(2-hydroxyethyl)-3-propyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxamide;hydrochloride,cid_paras is 19978216,Molecular_Weight is 450.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 449.049831,Monoisotopic_Mass is 449.049831,Topological_Polar_Surface_Area is 81.4,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0.0,Complexity is 589.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 2.0,Compound_Is_Canonicalized is Yes
9,752,112
124,369,693
CCn1cc(S(=O)(=O)N2CC[C@@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)c(C)n1
cid is 124369693,compound_name is 3-[(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide,cid_paras is 124369693,Molecular_Weight is 447.6,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 447.13988202,Monoisotopic_Mass is 447.13988202,Topological_Polar_Surface_Area is 125,"Unit":"Ų",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 743,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
2,479,585
145,992,764
CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)cc(F)cc1F
cid is 145992764,compound_name is 4-[(4-Cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid,cid_paras is 145992764,Molecular_Weight is 590.6,XLogP3 is 6.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 9,Exact_Mass is 590.16984231,Monoisotopic_Mass is 590.16984231,Topological_Polar_Surface_Area is 124,"Unit":"Ų",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 987.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
19,020,002
97,526,843
Cc1ccccc1C(=O)N1CCC(c2cc3c(ncn3C)c(-c3ccccc3)n2)CC1
cid is 97526843,compound_name is (2-Methylphenyl)-[4-(1-methyl-4-phenylimidazo[4,5-c]pyridin-6-yl)piperidin-1-yl]methanone,cid_paras is 97526843,Molecular_Weight is 410.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 410.21066147,Monoisotopic_Mass is 410.21066147,Topological_Polar_Surface_Area is 51,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 613.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
11,771,873
10,470,618
C=C[C@@H]1C[C@@H](C(=O)Oc2c(F)c(F)c(F)c(F)c2F)OO1
cid is 10470618,compound_name is (2,3,4,5,6-pentafluorophenyl) (3S,5S)-5-ethenyldioxolane-3-carboxylate,cid_paras is 10470618,Molecular_Weight is 310.17,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 310.02644951,Monoisotopic_Mass is 310.02644951,Topological_Polar_Surface_Area is 44.8,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 393,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
8,246,036
145,906,064
c1cc(NCC2COC3(CCOCC3)O2)nc(-n2cnc3ccccc32)c1
cid is 145906064,compound_name is 6-(benzimidazol-1-yl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)pyridin-2-amine,cid_paras is 145906064,Molecular_Weight is 366.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 366.16919058,Monoisotopic_Mass is 366.16919058,Topological_Polar_Surface_Area is 70.4,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 502.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
18,934,459
145,883,274
Cc1nccnc1O[C@@H]1CCC[C@H]1N
cid is 145883274,compound_name is (1R,2R)-2-[(3-methylpyrazin-2-yl)oxy]cyclopentan-1-amine,cid_paras is 145883274,Molecular_Weight is 193.25,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 193.12151211,Monoisotopic_Mass is 193.12151211,Topological_Polar_Surface_Area is 61,"Unit":"Ų",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 188.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
18,912,948
159,178,474
CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.C[C-](C)C.C[C@]1(F)[C@H](c2cnc3c(N)ncnn23)O[C@H](CO)[C@H]1O.[Cl-].[Mg+2]
cid is 159178474,compound_name is magnesium;(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride,cid_paras is 159178474,Molecular_Weight is 1332.9,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 31,Rotatable_Bond_Count is 22,Exact_Mass is 1331.3994875,Monoisotopic_Mass is 1331.3994875,Topological_Polar_Surface_Area is 411,"Unit":"Ų",Heavy_Atom_Count is 90,Formal_Charge is 0,Complexity is 1770,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 6,Compound_Is_Canonicalized is Yes
3,788,031
17,033,332
Cc1cccc(C)c1NC(=O)Cn1c(-c2ccco2)nc2ccccc21
cid is 17033332,compound_name is N-(2,6-dimethylphenyl)-2-[2-(furan-2-yl)benzimidazol-1-yl]acetamide,cid_paras is 17033332,Molecular_Weight is 345.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 345.147726857,Monoisotopic_Mass is 345.147726857,Topological_Polar_Surface_Area is 60.1,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 490,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
4,531,095
21,652,156
CCC(Cl)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(Cl)CC
cid is 21652156,compound_name is 3,4-Bis(1-chloropropyl)phthalate,cid_paras is 21652156,Molecular_Weight is 317.2,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 316.0269143,Monoisotopic_Mass is 316.0269143,Topological_Polar_Surface_Area is 80.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is -2,Complexity is 350.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
10,342,556
53,552,351
CCc1cc(NCCNS(=O)(=O)CC)n2ncnc2n1
CID is 53552351,compound_name is N-[2-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]ethanesulfonamide,cid_paras is 53552351,Molecular_Weight is 298.37,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 298.12119501,Monoisotopic_Mass is 298.12119501,Topological_Polar_Surface_Area is 110,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 398.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
893,792
123,573,860
CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(N)C(=O)O)cc2OC)cc1
cid is 123573860,compound_name is 2-Amino-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid,cid_paras is 123573860,Molecular_Weight is 429.5,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 14,Exact_Mass is 429.21513771,Monoisotopic_Mass is 429.21513771,Topological_Polar_Surface_Area is 108,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 534,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
1,725,673
18,842,870
C=CCN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S/C1=N/c1cccc(C)n1
cid is 18842870,compound_name is (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(6-methylpyridin-2-yl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one,cid_paras is 18842870,Molecular_Weight is 476.0,XLogP3 is 6.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 475.1121258,Monoisotopic_Mass is 475.1121258,Topological_Polar_Surface_Area is 80.1,"Unit":"Ų",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 750.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 2.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes
9,667,790
156,433,281
CC/C=C(\C=C(/C)N)C(/C)=C\c1ccc(C)cc1
cid is 156433281,compound_name is (2E,4E)-4-[(Z)-1-(4-methylphenyl)prop-1-en-2-yl]hepta-2,4-dien-2-amine,cid_paras is 156433281,Molecular_Weight is 241.37,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 4,Exact_Mass is 241.183049738,Monoisotopic_Mass is 241.183049738,Topological_Polar_Surface_Area is 26,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 339,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 3,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
12,943,403
24,725,444
O=C(c1ccc(Cl)cc1Cl)c1ccccc1CN1CCSCC1
cid is 24725444,compound_name is 2,4-Dichloro-2'-thiomorpholinomethyl benzophenone,cid_paras is 24725444,Molecular_Weight is 366.3,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 365.0407907,Monoisotopic_Mass is 365.0407907,Topological_Polar_Surface_Area is 45.6,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 403.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
10,730,760
9,450,069
CCN(CC)[C@H](CN)c1cccc(OC)c1
cid is 9450069,compound_name is (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine,cid_paras is 9450069,Molecular_Weight is 222.33,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 222.173213330,Monoisotopic_Mass is 222.173213330,Topological_Polar_Surface_Area is 38.5,"Unit":"Ų",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 183,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
7,953,190
100,157,391
Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
cid is 100157391,compound_name is (2S)-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide,cid_paras is 100157391,Molecular_Weight is 557.6,XLogP3 is 7.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 12,Exact_Mass is 556.1718049,Monoisotopic_Mass is 556.1718049,Topological_Polar_Surface_Area is 74.7,"Unit":"Ų",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 695,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
11,797,427
11,834,498
CN(C)c1ccc(C2C(C(=O)c3ccco3)C2c2ccc(Cl)cc2)cc1
cid is 11834498,compound_name is {2-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]cyclopropyl}(2-furyl)methanone,cid_paras is 11834498,Molecular_Weight is 365.8,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 365.1182566,Monoisotopic_Mass is 365.1182566,Topological_Polar_Surface_Area is 33.4,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 494,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
8,990,122
159,675,090
C.CCOc1ccc(C2(O)CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F.CCOc1cccc(F)c1F.O=C1CCC(C2CCC3(CC2)OCCO3)CC1
cid is 159675090,compound_name is 4-(1,4-Dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one;4-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-ethoxy-2,3-difluorophenyl)cyclohexan-1-ol;1-ethoxy-2,3-difluorobenzene;methane,cid_paras is 159675090,Molecular_Weight is 809.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 7,Exact_Mass is 808.45373164,Monoisotopic_Mass is 808.45373164,Topological_Polar_Surface_Area is 92.7,"Unit":"Ų",Heavy_Atom_Count is 57,Formal_Charge is 0,Complexity is 899.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 4,Compound_Is_Canonicalized is Yes
12,640,411
107,078,625
Nc1ccc(Br)c(C(=O)OCc2nnc3n2CCCC3)c1
cid is 107078625,compound_name is 5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 5-amino-2-bromobenzoate,cid_paras is 107078625,Molecular_Weight is 351.20,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 350.03784,Monoisotopic_Mass is 350.03784,Topological_Polar_Surface_Area is 83,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 384,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
14,103,793
159,088,029
CC[N+]1(C2CCN(c3c(C)cccc3C(=O)OC)C2=O)CCCCC1
cid is 159088029,compound_name is Methyl 2-[3-(1-ethylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate,cid_paras is 159088029,Molecular_Weight is 345.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 345.21781779,Monoisotopic_Mass is 345.21781779,Topological_Polar_Surface_Area is 46.6,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 1,Complexity is 501,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
3,711,974
7,825,548
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCOCC3)cc2)c(C)c1
cid is 7825548,compound_name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide,cid_paras is 7825548,Molecular_Weight is 361.4,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 361.17902698,Monoisotopic_Mass is 361.17902698,Topological_Polar_Surface_Area is 65.4,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 580,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
7,068,811
108,805,224
Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)s1
cid is 108805224,compound_name is 2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-4-oxo-3H-chromene-6-carboxamide,cid_paras is 108805224,Molecular_Weight is 316.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 316.08816355,Monoisotopic_Mass is 316.08816355,Topological_Polar_Surface_Area is 96.5,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 468,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
19,490,147
123,635,500
CC(C)CC(CNC(=O)c1ccc(F)cc1)C(C)C
cid is 123635500,compound_name is 4-fluoro-N-(4-methyl-2-propan-2-ylpentyl)benzamide,cid_paras is 123635500,Molecular_Weight is 265.37,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 265.18419255,Monoisotopic_Mass is 265.18419255,Topological_Polar_Surface_Area is 29.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 270,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
1,784,935
159,115,200
CC[C@H]1C[C@H]2C([C@@H]3CC[C@H]([C@H](C)CCC=O)[C@@]13C)[C@H](O[Si](CC)(CC)CC)C[C@@H]1C[C@H](CC)CC[C@@]12C.CC[Si](=O)CC.CC[Si](=O)CC
cid is 159115200,compound_name is (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,12-diethyl-10,13-dimethyl-7-triethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal;diethyl(oxo)silane,cid_paras is 159115200,Molecular_Weight is 735.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 15,Exact_Mass is 734.55209070,Monoisotopic_Mass is 734.55209070,Topological_Polar_Surface_Area is 60.4,"Unit":"Ų",Heavy_Atom_Count is 49,Formal_Charge is 0,Complexity is 800,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes
3,734,753
107,870,481
CC(C)CCN(CCC(C)C)CC(=O)c1cccc(Br)c1
cid is 107870481,compound_name is 2-[Bis(3-methylbutyl)amino]-1-(3-bromophenyl)ethanone,cid_paras is 107870481,Molecular_Weight is 354.3,XLogP3 is 5.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 9,Exact_Mass is 353.13543,Monoisotopic_Mass is 353.13543,Topological_Polar_Surface_Area is 20.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 292,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
14,315,532
21,718,829
CCN(C(=O)C(CS)NC)C(C)C
cid is 21718829,compound_name is N-ethyl-2-(methylamino)-N-propan-2-yl-3-sulfanylpropanamide,cid_paras is 21718829,Molecular_Weight is 204.34,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 204.12963444,Monoisotopic_Mass is 204.12963444,Topological_Polar_Surface_Area is 33.3,"Unit":"Ų",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 162.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
10,149,167
114,776,585
CC1(C)CN(C(=O)NC2CCC2)CC(CO)O1
cid is 114776585,compound_name is N-cyclobutyl-6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carboxamide,cid_paras is 114776585,Molecular_Weight is 242.31,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 242.16304257,Monoisotopic_Mass is 242.16304257,Topological_Polar_Surface_Area is 61.8,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 290,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
20,608,160
17,231,929
CC(C)COc1cccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)c1
CID is 17231929,compound_name is N,N-dimethyl-3-[[3-(2-methylpropoxy)benzoyl]amino]benzamide,cid_paras is 17231929,Molecular_Weight is 340.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 340.17869263,Monoisotopic_Mass is 340.17869263,Topological_Polar_Surface_Area is 58.6,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 450.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
255,055
108,647,424
O=C1C(=O)N(c2ccccc2)C(c2cccc(O)c2)/C1=C(/O)c1ccc2c(c1)OCCO2
cid is 108647424,compound_name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione,cid_paras is 108647424,Molecular_Weight is 429.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 429.12123733,Monoisotopic_Mass is 429.12123733,Topological_Polar_Surface_Area is 96.3,"Unit":"Ų",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 760,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
19,333,631
26,777,105
C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)c1cccc2ccccc12
cid is 26777105,compound_name is N-[(1S)-1-naphthalen-1-ylethyl]-4-sulfamoylbenzamide,cid_paras is 26777105,Molecular_Weight is 354.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 354.10381361,Monoisotopic_Mass is 354.10381361,Topological_Polar_Surface_Area is 97.6,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 564.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
10,862,883
17,093,968
CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(-c2ccccc2)cc1Br
cid is 17093968,compound_name is Decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate,cid_paras is 17093968,Molecular_Weight is 587.5,XLogP3 is 7.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 16,Exact_Mass is 586.20423,Monoisotopic_Mass is 586.20423,Topological_Polar_Surface_Area is 84.9,"Unit":"Ų",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 729,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
4,579,527
115,152,934
Cc1cc2c(cc1CN(C)C(=O)CCN)OCCO2
cid is 115152934,compound_name is 3-amino-N-methyl-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide,cid_paras is 115152934,Molecular_Weight is 264.32,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 264.14739250,Monoisotopic_Mass is 264.14739250,Topological_Polar_Surface_Area is 64.8,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 311,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
20,971,529
123,396,705
COC(=O)C1=CC=CC(C)CC1=S
cid is 123396705,compound_name is Methyl 5-methyl-7-sulfanylidenecyclohepta-1,3-diene-1-carboxylate,cid_paras is 123396705,Molecular_Weight is 196.27,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 196.05580079,Monoisotopic_Mass is 196.05580079,Topological_Polar_Surface_Area is 58.4,"Unit":"Ų",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 289,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
1,555,389
6,868,838
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1-c1ccc([N+](=O)[O-])cc1
cid is 6868838,compound_name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N'-[(E)-(2-nitrophenyl)methylidene]-1H-1,2,3-triazole-4-carbohydrazide,cid_paras is 6868838,Molecular_Weight is 464.4,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 5,Exact_Mass is 464.09412814,Monoisotopic_Mass is 464.09412814,Topological_Polar_Surface_Area is 229,"Unit":"Ų",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 782,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
6,803,203
17,367,015
COc1ccc(OC)c(CN2CCN(Cc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O
cid is 17367015,compound_name is 1-[(4-Bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid,cid_paras is 17367015,Molecular_Weight is 495.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 494.10525,Monoisotopic_Mass is 494.10525,Topological_Polar_Surface_Area is 99.5,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 453,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes
4,775,743
109,024,907
O=C(CCNCCc1ccccc1F)Nc1cccc2cccnc12
cid is 109024907,compound_name is 3-[2-(2-fluorophenyl)ethylamino]-N-quinolin-8-ylpropanamide,cid_paras is 109024907,Molecular_Weight is 337.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 337.15904043,Monoisotopic_Mass is 337.15904043,Topological_Polar_Surface_Area is 54,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 420,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
19,706,202
24,555,837
CC(C)N(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1ccc(F)cc1F
cid is 24555837,compound_name is 2,4-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzenesulfonamide,cid_paras is 24555837,Molecular_Weight is 393.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 393.09586891,Monoisotopic_Mass is 393.09586891,Topological_Polar_Surface_Area is 84.7,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 581.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
10,589,243
12,435,494
CCOC(OCC)C(=O)N(Cc1ccccc1)Cc1ccccc1
cid is 12435494,compound_name is N,N-dibenzyl-2,2-diethoxyacetamide,cid_paras is 12435494,Molecular_Weight is 327.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 9,Exact_Mass is 327.18344366,Monoisotopic_Mass is 327.18344366,Topological_Polar_Surface_Area is 38.8,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 323,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
9,301,736
12,464,605
CCC(O)(CC1(c2ccccc2)SCCS1)c1ccccc1
cid is 12464605,compound_name is I+/--Ethyl-I+/-,2-diphenyl-1,3-dithiolane-2-ethanol,cid_paras is 12464605,Molecular_Weight is 330.5,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 330.11120767,Monoisotopic_Mass is 330.11120767,Topological_Polar_Surface_Area is 70.8,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 341,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
9,311,639
17,047,404
Cc1ccc(Cl)cc1NC(=O)CCSc1nnc(-c2cccnc2)n1-c1ccccc1
cid is 17047404,compound_name is N-(5-chloro-2-methylphenyl)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide,cid_paras is 17047404,Molecular_Weight is 450.0,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 449.1077091,Monoisotopic_Mass is 449.1077091,Topological_Polar_Surface_Area is 98,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 578,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
4,539,451
91,211,184
CCOC(O)c1ccccc1N1CCOCC1
cid is 91211184,compound_name is Ethoxy-(2-morpholin-4-ylphenyl)methanol,cid_paras is 91211184,Molecular_Weight is 237.29,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 237.13649347,Monoisotopic_Mass is 237.13649347,Topological_Polar_Surface_Area is 41.9,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 219,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
11,388,353
140,643,693
O=S(=O)(Oc1cc2c(cn1)=C1C=CC3(C=C1C=CC=2)OCCO3)C(F)(F)F
cid is 140643693,compound_name is Spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,11,14-heptaene]-5'-yl trifluoromethanesulfonate,cid_paras is 140643693,Molecular_Weight is 399.3,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 2,Exact_Mass is 399.03882814,Monoisotopic_Mass is 399.03882814,Topological_Polar_Surface_Area is 82.6,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0.0,Complexity is 998.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes
12,337,052
4,695,410
C=C(NNC(=O)CSc1ncccn1)c1ccc(NC(C)=O)cc1
cid is 4695410,compound_name is N-[4-[1-[2-(2-pyrimidin-2-ylsulfanylacetyl)hydrazinyl]ethenyl]phenyl]acetamide,cid_paras is 4695410,Molecular_Weight is 343.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 343.11029598,Monoisotopic_Mass is 343.11029598,Topological_Polar_Surface_Area is 121,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 446,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
6,225,626
155,309,258
C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)CC4(F)COC4)cc3)c3c(N)ncnc3n2C)c(F)c1
cid is 155309258,compound_name is US11780845, Example 467,cid_paras is 155309258,Molecular_Weight is 546.6,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 546.21909510,Monoisotopic_Mass is 546.21909510,Topological_Polar_Surface_Area is 115,"Unit":"Ų",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 958,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
17,657,462
6,679,210
Nc1ccccc1NC(=O)CCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC5(CC4)C(=O)NCN5c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
cid is 6679210,compound_name is N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide,cid_paras is 6679210,Molecular_Weight is 851.0,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 16,Exact_Mass is 850.44178359,Monoisotopic_Mass is 850.44178359,Topological_Polar_Surface_Area is 159,"Unit":"Ų",Heavy_Atom_Count is 63,Formal_Charge is 0,Complexity is 1440,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
6,730,931
114,660,105
CCCNC(c1ccc(F)c(Br)c1)c1c(Cl)cnn1C
cid is 114660105,compound_name is N-[(3-bromo-4-fluorophenyl)-(4-chloro-2-methylpyrazol-3-yl)methyl]propan-1-amine,cid_paras is 114660105,Molecular_Weight is 360.65,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 359.02002,Monoisotopic_Mass is 359.02002,Topological_Polar_Surface_Area is 29.8,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 310,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
5,667,462
147,887,761
CCc1c(-c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3c2)cccc1-c1ccccc1C
cid is 147887761,compound_name is 9-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[2-ethyl-3-(2-methylphenyl)phenyl]-6-phenylcarbazole,cid_paras is 147887761,Molecular_Weight is 744.9,XLogP3 is 14.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 744.32529729,Monoisotopic_Mass is 744.32529729,Topological_Polar_Surface_Area is 43.6,"Unit":"Ų",Heavy_Atom_Count is 58,Formal_Charge is 0,Complexity is 1230.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
16,714,359
123,965,359
COC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.COC(=O)[C@H](CO)NC(=O)OC(C)(C)C.COC(C)(C)C
cid is 123965359,compound_name is 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate;2-methoxy-2-methylpropane;methyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate,cid_paras is 123965359,Molecular_Weight is 566.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 11,Exact_Mass is 566.34146042,Monoisotopic_Mass is 566.34146042,Topological_Polar_Surface_Area is 159,"Unit":"Ų",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 612,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes
2,101,937
156,537,815
CCCCCCCc1noc(CCl)n1
cid is 156537815,compound_name is 5-(Chloromethyl)-3-heptyl-1,2,4-oxadiazole,cid_paras is 156537815,Molecular_Weight is 216.71,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 216.1029409,Monoisotopic_Mass is 216.1029409,Topological_Polar_Surface_Area is 38.9,"Unit":"Ų",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 146,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
13,027,498
113,814,847
Cc1ccc(C)c(-c2n[nH]c(C3CC3)n2)c1C(=O)O
cid is 113814847,compound_name is 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid,cid_paras is 113814847,Molecular_Weight is 257.29,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 257.116426730,Monoisotopic_Mass is 257.116426730,Topological_Polar_Surface_Area is 78.9,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 359,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
4,926,378
106,529,491
COc1cc(C#N)ccc1Oc1cc(F)cc(C=O)c1
cid is 106529491,compound_name is 4-(3-Fluoro-5-formylphenoxy)-3-methoxybenzonitrile,cid_paras is 106529491,Molecular_Weight is 271.24,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 271.06447134,Monoisotopic_Mass is 271.06447134,Topological_Polar_Surface_Area is 59.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 381,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
13,722,763
123,323,566
CC/C=C(\CC)NC(=NCC(=O)OC)c1ccc(F)c(C)c1
cid is 123323566,compound_name is methyl 2-[[(4-fluoro-3-methylphenyl)-[[(E)-hex-3-en-3-yl]amino]methylidene]amino]acetate,cid_paras is 123323566,Molecular_Weight is 306.37,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 306.17435614,Monoisotopic_Mass is 306.17435614,Topological_Polar_Surface_Area is 50.7,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 421,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
1,485,176
154,400,278
O=C([O-])C(=O)COc1ccccc1
cid is 154400278,compound_name is 2-Oxo-3-phenoxypropanoate,cid_paras is 154400278,Molecular_Weight is 179.15,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 179.03443370,Monoisotopic_Mass is 179.03443370,Topological_Polar_Surface_Area is 66.4,"Unit":"Ų",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 188,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
17,577,507
124,221,859
COc1cc(-c2cccc(OC(F)F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21
cid is 124221859,compound_name is 1-[4-[3-(difluoromethoxy)phenyl]-5-fluoro-2-methoxyphenyl]-N-(5-fluoropyrimidin-2-yl)-2-oxoquinoline-6-sulfonamide,cid_paras is 124221859,Molecular_Weight is 586.5,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 8,Exact_Mass is 586.09340351,Monoisotopic_Mass is 586.09340351,Topological_Polar_Surface_Area is 119,"Unit":"Ų",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1040,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
2,350,280
8,031,858
O=C(Nc1cccnc1)C1=NN(c2ccccc2)C(=O)CC1
cid is 8031858,compound_name is 6-oxo-1-phenyl-N-(pyridin-3-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide,cid_paras is 8031858,Molecular_Weight is 294.31,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 294.11167570,Monoisotopic_Mass is 294.11167570,Topological_Polar_Surface_Area is 74.7,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 457,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes
7,267,648
143,430,415
C=C=C(O/C(C)=C(\C)CCN(Cc1cc(C)c(OC(C)(C)C(=O)OCC)c(C)c1)Cc1ncco1)c1ccccc1
Complexity is 906.0,Compound_Is_Canonicalized is No,Covalently_Bonded_Unit_Count is 1,Defined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Exact_Mass is 558.30937244,Formal_Charge is 0,Heavy_Atom_Count is 41,Hydrogen_Bond_Acceptor_Count is 7,Hydrogen_Bond_Donor_Count is 0,Isotope_Atom_Count is 0,Molecular_Weight is 558.7,Monoisotopic_Mass is 558.30937244,Rotatable_Bond_Count is 15,Topological_Polar_Surface_Area is 74,"Unit":"Ų",Undefined_Atom_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,XLogP3 is 6.7,cid is 143430415,cid_paras is 143430415,compound_name is CID 143430415
2,824,803
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M^3-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and Discovery

This repository hosts the M^3-20M multi-modal molecular dataset as a parquet table. Don't forget to check out the original HuggingFace repository for this dataset: https://huggingface.co/datasets/Alex99Gsy/M-3_Multi-Modal-Molecule .

M3-20M is a large-scale multi-modal molecular dataset with over 20 million molecules, integrating SMILES, molecular graphs, 3D structures, physicochemical properties, and textual descriptions. The hosted dataset contains SMILES and text descriptions. See the original GitHub repository for tools to extract properties, graphs, and 3D structures for each molecule.

Usage 

import pandas as pd

df = pd.read_parquet("https://huggingface.co/datasets/karina-zadorozhny/M320M-multi-modal-molecular-dataset/resolve/main/M320M-Dataset.parquet.gzip")

Reference 

@misc{guo2024m320mlargescalemultimodalmolecule,
      title={M$^{3}$-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and Discovery}, 
      author={Siyuan Guo and Lexuan Wang and Chang Jin and Jinxian Wang and Han Peng and Huayang Shi and Wengen Li and Jihong Guan and Shuigeng Zhou},
      year={2024},
      eprint={2412.06847},
      archivePrefix={arXiv},
      primaryClass={q-bio.QM},
      url={https://arxiv.org/abs/2412.06847}, 
}
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Size of the auto-converted Parquet files (First 5GB per split):
1.83 GB
Number of rows (First 5GB per split):
9,432,493
Estimated number of rows:
19,045,340