Datasets:

raphavlas
/

gdb13

smiles stringlengths 13 37	canonsmiles stringlengths 12 39	isSmilesEqual bool 2 classes	generic_scaffold stringlengths 12 31	scaffold stringlengths 0 37	rdkit_WT float64 146 259	rdkit_MR float64 29.7 65.2	rdkit_LogP float64 -3.99 5.42	rdkit_HA float64 0 7	rdkit_HD float64 0 5	rdkit_NumAtoms float64 10 35	rdkit_TPSA float64 0 158
ClC1=C(C=C)N(C=C)N=C1	C=Cc1c(Cl)cnn1C=C	false	CCC1CCC(C)C1CC	c1cn[nH]c1	154.6	43.715	2.28	2	0	17	17.82
O=S1(=O)CNC(C1)C1CN1	O=S1(=O)CNC(C2CN2)C1	false	CC1(C)CCC(C2CC2)C1	O=S1(=O)CNC(C2CN2)C1	162.214	37.3682	-1.6977	4	2	20	68.11
CC1C2OS(=O)(=O)N(C)C12	CC1C2OS(=O)(=O)N(C)C12	true	CC1C2CC(C)(C)C(C)C12	O=S1(=O)NC2CC2O1	163.198	34.5078	-0.4199	3	0	19	46.61
ON1C=C(Cl)C2=C1N=CN2	On1cc(Cl)c2[nH]cnc21	false	CC1CC(C)C2CCCC12	c1nc2[nH]ccc2[nH]1	157.56	36.2782	1.2551	3	2	14	53.84
ClC1=C(NSC1=N)C1CC1	N=c1s[nH]c(C2CC2)c1Cl	false	CC1CCC(C2CC2)C1C	N=c1cc(C2CC2)[nH]s1	174.656	41.5094	2.08647	2	2	17	39.64
C=NNC(=S)NC(=O)C#C	C#CC(=O)NC(=S)NN=C	false	CCCC(C)CC(C)CC		155.182	42.2584	-0.7741	3	2	15	53.49
CC1=C2CCC(O)C2=CS1	Cc1scc2c1CCC2O	false	CC1CCC2C(C)CCC12	c1scc2c1CCC2	154.234	42.3368	2.03612	2	1	20	20.23
CC1CC2=NSN=C2C1=C	C=C1c2nsnc2CC1C	false	CC1CC2CCCC2C1C	C=C1CCc2nsnc21	152.222	41.811	1.7435	3	0	18	25.78
OC1=C2C=NN=CC2=NS1	Oc1snc2cnncc12	false	CC1CCC2CCCCC12	c1nncc2nscc12	153.166	36.8748	0.7919	5	1	13	58.9
CN(C=C)C(=S)N(N)C=C	C=CN(C)C(=S)N(N)C=C	false	CCC(C)C(C)C(C)CC		157.242	46.7814	0.6658	2	1	21	32.5
CN(N1CCCC1)C(N)=S	CN(C(N)=S)N1CCCC1	false	CC(C)C(C)C1CCCC1	C1CCNC1	159.258	45.3554	0.1726	2	1	23	32.5
CN(N)C(=S)NC1(C)CC1	CN(N)C(=S)NC1(C)CC1	true	CC(C)C(C)CC1(C)CC1	C1CC1	159.258	45.3231	0.2189	2	2	23	41.29
CNC(=S)NC(C)(C)C=C	C=CC(C)(C)NC(=S)NC	false	CCC(C)CC(C)(C)CC		158.27	49.0694	1.0449	1	2	24	24.06
CC(=N)N1CC(N)S1(=O)=O	CC(=N)N1CC(N)S1(=O)=O	true	CC(C)C1CC(C)C1(C)C	O=S1(=O)CCN1	163.202	37.0019	-1.08623	4	2	19	87.25
CC1=CSC(OC2CC2)=C1	Cc1csc(OC2CC2)c1	false	CC1CCC(CC2CC2)C1	c1csc(OC2CC2)c1	154.234	42.706	2.59772	2	0	20	9.23
ClC1=CC=NC=C1CC#C	C#CCc1cnccc1Cl	false	CCCC1CCCCC1C	c1ccncc1	151.596	41.784	1.9107	1	0	16	12.89
NN=C1NC=C(S1)C1CO1	NN=c1[nH]cc(C2CO2)s1	false	CCC1CCC(C2CC2)C1	N=c1[nH]cc(C2CO2)s1	157.198	37.1131	-0.0781	4	2	17	66.7
CN1C=C2SNC(=O)C2=N1	Cn1cc2s[nH]c(=O)c2n1	false	CC1CC2CCC(C)C2C1	O=c1[nH]sc2c[nH]nc12	155.182	39.2117	0.3231	4	1	15	50.68
CC=CC(C)=CS(O)(=O)=O	CC=CC(C)=CS(=O)(=O)O	false	CCCC(C)CC(C)(C)C		162.21	40.1196	1.3541	2	1	20	54.37
ClC1=COC2=C1NC(=N)C2	N=C1Cc2occ(Cl)c2N1	false	CC1CC2CCC(C)C2C1	N=C1Cc2occc2N1	156.572	38.7714	1.87827	2	2	15	49.02
C=CC(C#N)C1=CN=CS1	C=CC(C#N)c1cncs1	false	CCC(CC)C1CCCC1	c1cscn1	150.206	40.665	1.93628	3	0	16	36.68
C(CC1=NC=CS1)N1CC1	c1csc(CCN2CC2)n1	false	C1CCC(CCC2CC2)C1	c1csc(CCN2CC2)n1	154.238	42.258	1.0012	3	0	20	15.9
CCCS(=O)(=O)C1CCC1	CCCS(=O)(=O)C1CCC1	true	CCCC(C)(C)C1CCC1	C1CCC1	162.254	41.7168	1.3637	2	0	24	34.14
CC=CC1=CC=C(S1)C#C	C#Cc1ccc(C=CC)s1	false	CCCC1CCC(CC)C1	c1ccsc1	148.23	46.962	2.7625	1	0	18	0
NCCCC1CN1C(N)=S	NCCCC1CN1C(N)=S	true	CCCCC1CC1C(C)C	C1CN1	159.258	45.5678	-0.3469	2	2	23	55.05
CC1=CC(CC=C)=C(O)S1	C=CCc1cc(C)sc1O	false	CCCC1CC(C)CC1C	c1ccsc1	154.234	44.6218	2.49062	2	1	20	20.23
CN1CCN(C=C)C(=S)N1	C=CN1CCN(C)NC1=S	false	CCC1CCC(C)CC1C	S=C1NCCNN1	157.242	45.2667	0.1668	2	1	21	18.51
CCOCOC1=CSC=N1	CCOCOc1cscn1	false	CCCCCC1CCCC1	c1cscn1	159.21	39.235	1.5159	4	0	19	31.35
C=C1C=CCC2=CSN=C12	C=C1C=CCc2csnc21	false	CC1CCCC2CCCC12	C=C1C=CCc2csnc21	149.218	43.992	2.2686	2	0	17	12.89
CC(=C)C1NC1S(N)(=O)=O	C=C(C)C1NC1S(N)(=O)=O	false	CC(C)C1CC1C(C)(C)C	C1CN1	162.214	38.6329	-0.8511	3	2	20	82.1
OC1=CSC(CNN=C)=C1	C=NNCc1cc(O)cs1	false	CCCCC1CCC(C)C1	c1ccsc1	156.21	42.3725	1.1589	4	2	18	44.62
CC(=C)CC1=C(Cl)C=NN1	C=C(C)Cc1[nH]ncc1Cl	false	CC(C)CC1CCCC1C	c1cn[nH]c1	156.616	42.1157	2.1817	1	1	19	28.68
ClC1=CN2CS(=O)(=O)C2=C1	O=S1(=O)Cn2cc(Cl)cc21	false	CC1CC2CC(C)(C)C2C1	O=S1(=O)Cn2cccc21	177.612	36.6278	0.8863	3	0	14	39.07
CC(=C)N1NC(=N)SC1=O	C=C(C)n1[nH]c(=N)sc1=O	false	CC1CC(C)C(C(C)C)C1	N=c1[nH][nH]c(=O)s1	157.198	39.7884	0.20797	4	2	17	61.64
C=CC=C1CCCS1(=O)=O	C=CC=C1CCCS1(=O)=O	true	CCCC1CCCC1(C)C	C=C1CCCS1(=O)=O	158.222	41.3008	1.2649	2	0	20	34.14
CC1=CC(CN2CC2)=CS1	Cc1cc(CN2CC2)cs1	false	CC1CCC(CC2CC2)C1	c1cc(CN2CC2)cs1	153.25	44.333	1.87212	2	0	21	3.01
CC(O)C1=CSN(N)C1=N	CC(O)c1csn(N)c1=N	false	CC(C)C1CCC(C)C1C	N=c1ccs[nH]1	159.214	38.9479	-0.20383	5	3	19	75.03
CC(=C)N(C=NO)C(N)=S	C=C(C)N(C=NO)C(N)=S	false	CCCC(C(C)C)C(C)C		159.214	43.7169	0.4831	3	2	19	61.85
C=C1COS(=O)(=O)NN=C1	C=C1C=NNS(=O)(=O)OC1	false	CC1CCCC(C)(C)CC1	C=C1C=NNS(=O)(=O)OC1	162.17	35.6395	-0.607	4	1	16	67.76
NC(=S)N1CC2CC1C2O	NC(=S)N1CC2CC1C2O	true	CC(C)C1CC2CC1C2C	C1NC2CC1C2	158.226	41.3932	-0.705	2	2	20	49.49
O=CCS(=O)(=O)C1CNC1	O=CCS(=O)(=O)C1CNC1	true	CCCC(C)(C)C1CCC1	C1CNC1	163.198	36.5085	-1.4281	4	1	19	63.24
CCN(C)C(=S)NC(C)=C	C=C(C)NC(=S)N(C)CC	false	CCC(C)C(C)CC(C)C		158.27	48.8517	1.3462	1	1	24	15.27
C=CC1=COC2=C1SC=C2	C=Cc1coc2ccsc12	false	CCC1CCC2CCCC12	c1cc2sccc2o1	150.202	44.182	3.1373	2	0	16	13.14
CC1=CSC2=C1CC(=C)O2	C=C1Cc2c(C)csc2O1	false	CC1CC2CCC(C)C2C1	C=C1Cc2ccsc2O1	152.218	42.528	2.50512	2	0	18	9.23
O=CNC1=NC(=CS1)C#C	C#Cc1csc(NC=O)n1	false	CCCC1CCC(CC)C1	c1cscn1	152.178	39.7357	0.6927	3	1	14	41.99
O=CC1=NSC(CC#C)=N1	C#CCc1nc(C=O)ns1	false	CCCC1CCC(CC)C1	c1ncsn1	152.178	37.8335	0.5263	4	0	14	42.85
CC1=C(CCN)C=C(N)S1	Cc1sc(N)cc1CCN	false	CCCC1CC(C)CC1C	c1ccsc1	156.254	46.2268	1.13992	3	2	22	52.04
NC(=O)C(=C)C1=CSN=N1	C=C(C(N)=O)c1csnn1	false	CC(C)C(C)C1CCCC1	c1csnn1	155.182	38.1374	0.0366	4	1	15	68.87
CCC(C=C)=CS(C)(=O)=O	C=CC(=CS(C)(=O)=O)CC	false	CCC(CC)CC(C)(C)C		160.238	43.4148	1.5109	2	0	22	34.14
CCC(=O)CNS(C)(=O)=O	CCC(=O)CNS(C)(=O)=O	true	CCC(C)CCC(C)(C)C		165.214	38.1445	-0.4853	3	1	21	63.24
CCN(O)S(=O)(=O)C=CN	CCN(O)S(=O)(=O)C=CN	true	CCCC(C)(C)C(C)CC		166.202	36.4137	-0.5428	4	2	20	83.63
CC1(CNS1(=O)=O)NN=C	C=NNC1(C)CNS1(=O)=O	false	CCCC1(C)CCC1(C)C	O=S1(=O)CCN1	163.202	38.0122	-1.1592	4	2	19	70.56
CN1N=CC=C1S(O)(=O)=O	Cn1nccc1S(=O)(=O)O	false	CC1CCCC1C(C)(C)C	c1cn[nH]c1	162.17	33.0226	-0.3332	4	1	16	72.19
CCCC1C(C)N1C(N)=S	CCCC1C(C)N1C(N)=S	true	CCCC1C(C)C1C(C)C	C1CN1	158.27	46.7824	1.1028	1	1	24	29.03
CC1=C(Cl)C2=C(N1)C=CC2	Cc1[nH]c2c(c1Cl)CC=C2	false	CC1CC2CCCC2C1C	C1=Cc2[nH]ccc2C1	153.612	43.2777	2.54582	0	1	18	15.79
ClC1=CN=NN=C1CC#N	N#CCc1nnncc1Cl	false	CCCC1CCCCC1C	c1cnnnc1	154.56	34.154	0.59108	4	0	13	62.46
O=C(CC1=CC=NS1)C#N	N#CC(=O)Cc1ccns1	false	CCC(C)CC1CCCC1	c1cnsc1	152.178	36.438	0.77828	4	0	14	53.75
CN1OC2CC2(C)NC1=S	CN1OC2CC2(C)NC1=S	true	CC1CC2CC2(C)CC1C	S=C1NOC2CC2N1	158.226	41.3917	0.2689	2	1	20	24.5
CC1(C)CC2=C(Cl)C=NN12	CC1(C)Cc2c(Cl)cnn21	false	CC1CCC2C1CC2(C)C	c1cc2n(n1)CC2	156.616	40.263	1.8277	2	0	19	17.82
COC1OCCCS1(=O)=O	COC1OCCCS1(=O)=O	true	CCC1CCCCC1(C)C	O=S1(=O)CCCOC1	166.198	35.1528	-0.2485	4	0	20	52.6
OC1=C(SC(=C1)C#C)C=C	C#Cc1cc(O)c(C=C)s1	false	CCC1CC(C)C(CC)C1	c1ccsc1	150.202	44.0098	2.078	2	1	16	20.23
CC1=C(Cl)C2=C(S1)N=NN2	Cc1sc2nn[nH]c2c1Cl	false	CC1CC2CCCC2C1C	c1cc2[nH]nnc2s1	173.628	41.5127	1.98122	3	1	14	41.57
NCC(=C)C1=CSC=C1O	C=C(CN)c1cscc1O	false	CCC(C)C1CCCC1C	c1ccsc1	155.222	44.0722	1.4256	3	2	19	46.25
CCNCS(=O)(=O)COC	CCNCS(=O)(=O)COC	true	CCCCC(C)(C)CCC		167.23	39.3395	-0.4279	4	1	23	55.4
CC(O)=CC1=CSN=C1N	CC(O)=Cc1csnc1N	false	CC(C)CC1CCCC1C	c1cnsc1	156.21	42.8062	1.6441	4	2	18	59.14
CCN=C1SC=NN1C=O	CCN=c1scnn1C=O	false	CCCC1CCCC1CC	N=c1[nH]ncs1	157.198	38.3565	-0.0965	5	0	17	47.25
NC1=C(C=C(S1)C=C)C#C	C#Cc1cc(C=C)sc1N	false	CCC1CC(C)C(CC)C1	c1ccsc1	149.218	46.7574	1.9546	2	1	17	26.02
O=CNC1=C2COC2=CS1	O=CNc1scc2c1CO2	false	CCCC1CCC2CCC12	c1scc2c1CO2	155.178	38.3377	1.2088	3	1	15	38.33
CC1=CC2NCC1S2(=O)=O	CC1=CC2NCC1S2(=O)=O	true	CC1CC2CCC1C2(C)C	O=S1(=O)C2C=CC1NC2	159.21	38.2555	-0.341	3	1	19	46.17
NC(C#C)C(=C)S(O)(=O)=O	C#CC(N)C(=C)S(=O)(=O)O	false	CCC(C)C(C)C(C)(C)C		161.182	37.497	-0.6516	3	2	17	80.39
CC1=CC(CO)CS1(=O)=O	CC1=CC(CO)CS1(=O)=O	true	CCC1CC(C)C(C)(C)C1	O=S1(=O)C=CCC1	162.21	38.1196	-0.0729	3	1	20	54.37
CC1=C(CC=NN)SC=N1	Cc1ncsc1CC=NN	false	CCCCC1CCCC1C	c1cscn1	155.226	43.2344	0.93852	4	1	19	51.27
CC=CN(CC=O)C(N)=S	CC=CN(CC=O)C(N)=S	true	CCCC(CCC)C(C)C		158.226	44.3694	0.2645	2	1	20	46.33
CNN1C=CC2=C1SN=C2	CNn1ccc2cnsc21	false	CCC1CCC2CCCC12	c1cc2cnsc2[nH]1	153.21	42.8947	1.2711	4	1	17	29.85
NCC(=C)C1=COC=C1Cl	C=C(CN)c1cocc1Cl	false	CCC(C)C1CCCC1C	c1ccoc1	157.6	41.8064	1.9049	2	1	18	39.16
NCC1(CC1)ONC(N)=S	NCC1(ONC(N)=S)CC1	false	CCC1(CCC(C)C)CC1	C1CC1	161.23	42.0255	-0.7575	3	3	21	73.3
COC1CN(C1)NC(N)=S	COC1CN(NC(N)=S)C1	false	CCC1CC(CC(C)C)C1	C1CNC1	161.23	42.2911	-0.9348	3	2	21	50.52
O=C1COS(=O)(=O)C=CC1	O=C1CC=CS(=O)(=O)OC1	false	CC1CCCC(C)(C)CC1	O=C1CC=CS(=O)(=O)OC1	162.166	33.6358	-0.1807	4	0	16	60.44
CON1SC(C=C)=CC1=N	C=Cc1cc(=N)n(OC)s1	false	CCC1CC(C)C(CC)C1	N=c1ccs[nH]1	156.21	40.7587	0.73047	4	1	18	38.01
NCCNC1=C(O)N=CS1	NCCNc1scnc1O	false	CCCCC1CCCC1C	c1cscn1	159.214	41.3229	0.2193	5	3	19	71.17
CN=C1N(C)SC(C)=C1N	CN=c1c(N)c(C)sn1C	false	CCC1C(C)CC(C)C1C	N=c1ccs[nH]1	157.242	43.9264	0.50772	4	1	21	43.31
OC1C2OC2C2=NSC=C12	OC1c2csnc2C2OC12	false	CC1C2CCCC2C2CC12	c1snc2c1CC1OC21	155.178	34.6878	0.63	4	1	15	45.65
CC#CC1=NNC(S1)=NO	CC#Cc1n[nH]c(=NO)s1	false	CCCC1CCC(CC)C1	N=c1[nH]ncs1	155.182	36.3662	0.1325	4	2	15	61.27
OCC1COC2=C1SN=C2	OCC1COc2cnsc21	false	CCC1CCC2CCCC12	c1nsc2c1OCC2	157.194	37.4358	0.6114	4	1	17	42.35
N=C1NCC(C#N)S1(=O)=O	N#CC1CNC(=N)S1(=O)=O	false	CCC1CCC(C)C1(C)C	N=C1NCCS1(=O)=O	159.17	34.0502	-1.16865	4	2	15	93.81
NC1=C(CCC1)S(N)(=O)=O	NC1=C(S(N)(=O)=O)CCC1	false	CC1CCCC1C(C)(C)C	C1=CCCC1	162.214	38.1716	-0.3709	3	2	20	86.18
CON1SC=C(C#C)C1=N	C#Cc1csn(OC)c1=N	false	CCC1CCC(CC)C1C	N=c1ccs[nH]1	154.194	38.6027	0.06877	4	1	16	38.01
OC1=CC(Cl)=CC(=C1)C#N	N#Cc1cc(O)cc(Cl)c1	false	CCC1CC(C)CC(C)C1	c1ccccc1	153.568	37.8318	1.91728	2	1	14	44.02
NC1=C(O)C=C(S1)C1CC1	Nc1sc(C2CC2)cc1O	false	CC1CC(C2CC2)CC1C	c1csc(C2CC2)c1	155.222	42.3712	1.9133	3	2	19	46.25
COC1=C(C)C(CN)=NS1	COc1snc(CN)c1C	false	CCC1CCC(CC)C1C	c1cnsc1	158.226	41.2944	0.91882	4	1	20	48.14
COC1=C(C)C=C(S1)C#C	C#Cc1cc(C)c(OC)s1	false	CCC1CC(C)C(CC)C1	c1ccsc1	152.218	43.543	2.04642	2	0	18	9.23
COC(C(C)C)S(C)(=O)=O	COC(C(C)C)S(C)(=O)=O	true	CCC(C(C)C)C(C)(C)C		166.242	40.4788	0.6595	3	0	24	43.37
ClC1=C2CNN=C2ON=C1	ClC1=C2CNN=C2ON=C1	true	CC1CCCC2CCCC12	C1=NOC2=NNCC2=C1	157.56	37.8937	0.412	4	1	14	45.98
NCCS(=O)(=O)NCC#C	C#CCNS(=O)(=O)CCN	false	CCCCC(C)(C)CCC		162.214	39.6769	-1.5023	3	2	20	72.19
OCC1=NSN=C1C1CC1	OCc1nsnc1C1CC1	false	CCC1CCCC1C1CC1	c1nsnc1C1CC1	156.21	37.8068	0.9078	4	1	18	46.01
COC1(C)CC1NC(N)=S	COC1(C)CC1NC(N)=S	true	CCC1(C)CC1CC(C)C	C1CC1	160.242	43.7401	-0.003	2	2	22	47.28
CCC1=C(N)N=C(S1)C#C	C#Cc1nc(N)c(CC)s1	false	CCC1CC(C)C(CC)C1	c1cscn1	152.222	43.8394	1.269	3	1	18	38.91
CC=NN1C=CC(Cl)=C1O	CC=Nn1ccc(Cl)c1O	false	CCCC1CCC(C)C1C	c1cc[nH]c1	158.588	40.6708	1.7009	3	1	17	37.52
CC1=C2NCC2=C(CO)S1	Cc1sc(CO)c2c1NC2	false	CCC1CC(C)C2CCC12	c1scc2c1CN2	155.222	42.3055	1.47432	3	2	19	32.26
CC=CC1=C(N)SC=C1N	CC=Cc1c(N)csc1N	false	CCCC1C(C)CCC1C	c1ccsc1	154.238	47.8518	1.9456	3	2	20	52.04

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Downloads last month: 8

Size of the auto-converted Parquet files (First 5GB per split):

12.9 GB

Number of rows (First 5GB per split):

173,487,613

Estimated number of rows:

1,987,296,506