Datasets:

raphavlas
/

gdb13

Dataset card Data Studio Files Files and versions Community

Subset (7)

default · ~965M rows (showing the first 32.7M)

Split (2)

train · ~965M rows (showing the first 32.7M)

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
O=S1(=O)CCCC=CCO1	O=S1(=O)CCCC=CCO1	true	CC1(C)CCCCCCC1	O=S1(=O)CCCC=CCO1	162.21	38.1128	0.6828	3	0	20	43.37
CC=NN1CC2CN2C1=S	CC=NN1CC2CN2C1=S	true	CCCC1CC2CC2C1C	S=C1NCC2CN12	155.226	43.964	0.2768	2	0	19	18.61
CON1C=CC(=C)NC1=S	C=C1C=CN(OC)C(=S)N1	false	CCC1CCC(C)CC1C	C=C1C=CNC(=S)N1	156.21	42.8617	0.7653	2	1	18	24.5
CC1CC=C(C)NC(=S)N1	CC1=CCC(C)NC(=S)N1	false	CC1CCC(C)CC(C)C1	S=C1NC=CCCN1	156.254	46.7054	1.1465	1	2	22	24.06
ON(C=C)C(=S)N1CCC1	C=CN(O)C(=S)N1CCC1	false	CCC(C)C(C)C1CCC1	C1CNC1	158.226	42.6105	0.8117	2	1	20	26.71
CN1C(=N)CC(N)S1(=O)=O	CN1C(=N)CC(N)S1(=O)=O	true	CC1CC(C)C(C)(C)C1C	N=C1CCS(=O)(=O)N1	163.202	37.0019	-1.08623	4	2	19	87.25
NC(CC1=NC=CS1)C#C	C#CC(N)Cc1nccs1	false	CCC(C)CC1CCCC1	c1cscn1	152.222	42.6264	0.6461	3	1	18	38.91
NC1CNC2=C1NC(=O)S2	NC1CNc2sc(=O)[nH]c21	false	CC1CC2CCC(C)C2C1	O=c1[nH]c2c(s1)NCC2	157.198	40.3578	-0.1383	4	3	17	70.91
CC#CCN(N)S(N)(=O)=O	CC#CCN(N)S(N)(=O)=O	true	CCCCC(C)C(C)(C)C		163.202	37.4506	-1.6111	3	2	19	89.42
NC(=S)N(C1CC1)N1CC1	NC(=S)N(C1CC1)N1CC1	true	CC(C)C(C1CC1)C1CC1	C1CC1NN1CC1	157.242	43.2194	-0.075	2	1	21	32.27
NC1CC1N1CCNC1=S	NC1CC1N1CCNC1=S	true	CC1CCCC1C1CC1C	S=C1NCCN1C1CC1	157.242	43.6871	-0.7239	2	2	21	41.29
CC(=CCO)C1=NC=CS1	CC(=CCO)c1nccs1	false	CCCC(C)C1CCCC1	c1cscn1	155.222	42.8508	1.5387	3	1	19	33.12
CC1(CC1)N=CNC(N)=S	CC1(N=CNC(N)=S)CC1	false	CC(C)CCCC1(C)CC1	C1CC1	157.242	46.0521	0.4004	2	2	21	50.41
CN(NC=N)C1=CSC=C1	CN(NC=N)c1ccsc1	false	CCCC(C)C1CCCC1	c1ccsc1	155.226	44.6414	1.29597	3	2	19	39.12
C=CS(=O)(=O)C=CN1CC1	C=CS(=O)(=O)C=CN1CC1	true	CCC(C)(C)CCC1CC1	C1CN1	159.21	39.8298	0.3315	3	0	19	37.15
NC(=S)N1CCC(C1)C=O	NC(=S)N1CCC(C=O)C1	false	CCC1CCC(C(C)C)C1	C1CCNC1	158.226	42.5294	-0.2492	2	1	20	46.33
NC(CC1=NC=CS1)C=C	C=CC(N)Cc1nccs1	false	CCC(C)CC1CCCC1	c1cscn1	154.238	43.9904	1.1989	3	1	20	38.91
CC1=CC(=O)C(Cl)=CC=N1	Cc1cc(=O)c(Cl)ccn1	false	CC1CCCC(C)C(C)C1	O=c1cccncc1	155.584	40.254	1.40362	2	0	16	29.96
S=C1NCC2=NCCCN12	S=C1NCC2=NCCCN12	true	CC1CCC2CCCCC12	S=C1NCC2=NCCCN12	155.226	44.2257	-0.0213	2	1	19	27.63
OS(=O)(=O)C12CC1C=NN2	O=S(=O)(O)C12CC1C=NN2	false	CC(C)(C)C12CCCC1C2	C1=NNC2CC12	162.17	34.0143	-0.8206	4	2	16	78.76
CN1CCCC(=O)NC1=S	CN1CCCC(=O)NC1=S	true	CC1CCCC(C)C(C)C1	O=C1CCCNC(=S)N1	158.226	42.6047	0.1131	2	1	20	32.34
CCC1CNC2=CSC=C12	CCC1CNc2cscc21	false	CCC1CCC2CCCC12	c1scc2c1CCN2	153.25	45.8407	2.6672	2	1	21	12.03
CC(N)=CS(=O)(=O)N1CC1	CC(N)=CS(=O)(=O)N1CC1	true	CC(C)CC(C)(C)C1CC1	C1CN1	162.214	38.4372	-0.5482	3	1	20	63.17
COC1(CC1O)S(C)(=O)=O	COC1(S(C)(=O)=O)CC1O	false	CCC1(C(C)(C)C)CC1C	C1CC1	166.198	35.2076	-0.8617	4	1	20	63.6
CC1C2NC(=S)N(N=C)C12	C=NN1C(=S)NC2C(C)C21	false	CCC1C(C)CC2C(C)C12	S=C1NC2CC2N1	155.226	43.8617	0.179	2	1	19	27.63
CC#CC1=NOC(O)=C1Cl	CC#Cc1noc(O)c1Cl	false	CCCC1CCC(C)C1C	c1cnoc1	157.556	35.7298	1.405	3	1	14	46.26
CCN(C)C1=CC(Cl)=CO1	CCN(C)c1cc(Cl)co1	false	CCC(C)C1CCC(C)C1	c1ccoc1	159.616	42.662	2.3891	2	0	20	16.38
C=CC1CC1S(=O)(=O)C=O	C=CC1CC1S(=O)(=O)C=O	true	CCC1CC1C(C)(C)CC	C1CC1	160.194	37.7623	0.1659	3	0	18	51.21
OCCC1NC(=S)NC1=N	N=C1NC(=S)NC1CCO	false	CCCC1CC(C)CC1C	N=C1CNC(=S)N1	159.214	42.0869	-0.80763	3	4	19	68.14
CC1C(C#C)C2=CSC=C12	C#CC1c2cscc2C1C	false	CCC1C(C)C2CCCC12	c1scc2c1CC2	148.23	44.308	2.582	1	0	18	0
OC1(CC1)C1=CNC(=O)S1	O=c1[nH]cc(C2(O)CC2)s1	false	CC1CCC(C2(C)CC2)C1	O=c1[nH]cc(C2CC2)s1	157.194	38.0705	0.4178	3	2	17	53.09
CC(N)C1CNC(=S)NO1	CC(N)C1CNC(=S)NO1	true	CC1CCC(C(C)C)CC1	S=C1NCCON1	161.23	42.2588	-0.8885	3	3	21	59.31
NS(=O)(=O)C(=O)CC1CC1	NS(=O)(=O)C(=O)CC1CC1	true	CC(CC1CC1)C(C)(C)C	C1CC1	163.198	35.4552	-0.3984	3	1	19	77.23
CN(C=CC#C)C(=S)NO	C#CC=CN(C)C(=S)NO	false	CCCCC(C)C(C)CC		156.21	43.2562	0.3288	2	2	18	35.5
COCC(C)(C)S(N)(=O)=O	COCC(C)(C)S(N)(=O)=O	true	CCCC(C)(C)C(C)(C)C		167.23	39.0622	-0.3001	3	1	23	69.39
CCN(CC)N(C)C(N)=S	CCN(CC)N(C)C(N)=S	true	CCC(CC)C(C)C(C)C		161.274	47.4694	0.4186	2	1	25	32.5
NS(=O)(=O)C1CC(CO)C1	NS(=O)(=O)C1CC(CO)C1	true	CCC1CC(C(C)(C)C)C1	C1CCC1	165.214	36.705	-0.9542	3	2	21	80.39
S=C1NCC2=CCC=CN12	S=C1NCC2=CCC=CN12	true	CC1CCC2CCCCC12	S=C1NCC2=CCC=CN12	152.222	44.2797	0.9778	1	1	18	15.27
CC1CC(O1)C1=CSN=N1	CC1CC(c2csnn2)O1	false	CC1CC(C2CCCC2)C1	c1snnc1C1CCO1	156.21	37.814	1.388	4	0	18	35.01
CC(C=C)C1=CN=C(C)S1	C=CC(C)c1cnc(C)s1	false	CCC(C)C1CCC(C)C1	c1cscn1	153.25	45.463	2.74102	2	0	21	12.89
CN=C1SN=C2CC=CN12	CN=c1snc2n1C=CC2	false	CCC1CCC2CCCC12	N=c1snc2n1C=CC2	153.21	40.625	0.5019	4	0	17	30.18
NC1=NC=C(S1)C#CC=C	C=CC#Cc1cnc(N)s1	false	CCCCC1CCC(C)C1	c1cscn1	150.206	43.6014	1.2628	3	1	16	38.91
CNS(=O)(=O)C(=C)C1CC1	C=C(C1CC1)S(=O)(=O)NC	false	CCC(C)(C)C(C)C1CC1	C1CC1	161.226	39.8435	0.4593	2	1	21	46.17
CONS(=O)(=O)C=C(C)N	CONS(=O)(=O)C=C(C)N	true	CCCC(C)(C)CC(C)C		166.202	37.0089	-0.7128	4	2	20	81.42
C=CC=CC1=NC(=O)NS1	C=CC=Cc1nc(=O)[nH]s1	false	CCCCC1CCC(C)C1	O=c1ncs[nH]1	154.194	41.9657	1.0306	3	1	16	45.75
CCCCN1N=NSC1=O	CCCCn1nnsc1=O	false	CCCCC1CCCC1C	O=c1[nH]nns1	159.214	39.077	0.4999	5	0	19	47.78
NCC1=CC(=O)SN1C=N	N=Cn1sc(=O)cc1CN	false	CCC1CC(C)CC1CC	O=c1cc[nH]s1	157.198	40.6521	-0.17633	5	2	17	71.87
NC1=CSC(CCC=O)=N1	Nc1csc(CCC=O)n1	false	CCCCC1CCC(C)C1	c1cscn1	156.21	40.9114	0.8568	4	1	18	55.98
CC=C(C)C1=C(N)N=CS1	CC=C(C)c1scnc1N	false	CCC(C)C1CCCC1C	c1cscn1	154.238	45.8514	2.1485	3	1	20	38.91
CCC1=C(C)SC(C=O)=N1	CCc1nc(C=O)sc1C	false	CCC1CC(C)C(CC)C1	c1cscn1	155.222	41.6165	1.82642	3	0	19	29.96
NN=CCN1CCS1(=O)=O	NN=CCN1CCS1(=O)=O	true	CCCCC1CCC1(C)C	O=S1(=O)CCN1	163.202	38.0392	-1.4237	4	1	19	75.76
CCC(OC)=CNC(N)=S	CCC(=CNC(N)=S)OC	false	CCC(CC)CCC(C)C		160.242	45.3041	0.7174	2	2	22	47.28
NCC1CC2=NC(=O)SN12	NCC1Cc2nc(=O)sn21	false	CCC1CC2CC(C)CC12	O=c1nc2n(s1)CC2	157.198	38.1694	-0.6393	5	1	17	60.91
C=C1NS(=O)(=O)C=CC=C1	C=C1C=CC=CS(=O)(=O)N1	false	CC1CCCCC(C)(C)C1	C=C1C=CC=CS(=O)(=O)N1	157.194	39.4755	0.503	2	1	17	46.17
NN1C(=C)CC(=C)NC1=S	C=C1CC(=C)N(N)C(=S)N1	false	CC1CC(C)C(C)C(C)C1	C=C1CC(=C)NC(=S)N1	155.226	44.6571	0.4677	2	2	19	41.29
ClC1=CN=CC=C1C1CC1	Clc1cnccc1C1CC1	false	CC1CCCCC1C1CC1	c1cc(C2CC2)ccn1	153.612	41.222	2.6124	1	0	18	12.89
CN1N=C(OC=C)SC1=N	C=COc1nn(C)c(=N)s1	false	CCCC1CC(C)C(C)C1	N=c1[nH]ncs1	157.198	37.7647	0.48337	5	1	17	50.9
ONC(=S)NC(=C)C1CC1	C=C(NC(=S)NO)C1CC1	false	CCC(C)CC(C)C1CC1	C1CC1	158.226	42.5199	0.7634	2	3	20	44.29
CNC1=C(CN)C(Cl)=CO1	CNc1occ(Cl)c1CN	false	CCC1CCC(C)C1CC	c1ccoc1	160.604	41.1561	1.4334	3	2	19	51.19
OC1=CC(Cl)=C(S1)N1CC1	Oc1cc(Cl)c(N2CC2)s1	false	CC1CC(C)C(C2CC2)C1	c1csc(N2CC2)c1	175.64	43.2068	1.9271	3	1	16	23.24
CC1(CC=O)CS(=O)(=O)O1	CC1(CC=O)CS(=O)(=O)O1	true	CCCC1(C)CC(C)(C)C1	O=S1(=O)CCO1	164.182	33.9578	-0.3059	4	0	18	60.44
C1CC2C(O1)C1=CSC=C21	c1scc2c1C1CCOC21	false	C1CC2C(C1)C1CCCC21	c1scc2c1C1CCOC21	152.218	40.37	2.3067	2	0	18	9.23
C=C1NC(=S)NC1C1CO1	C=C1NC(=S)NC1C1CO1	true	CC1CC(C)C(C2CC2)C1	C=C1NC(=S)NC1C1CO1	156.21	41.5374	-0.2548	2	2	18	36.59
CC1=C(CC(N)=N)C=NS1	Cc1sncc1CC(=N)N	false	CC(C)CC1CCCC1C	c1cnsc1	155.226	42.4691	0.92999	3	2	19	62.76
CC(O)CNCS(C)(=O)=O	CC(O)CNCS(C)(=O)=O	true	CC(C)CCCC(C)(C)C		167.23	39.3943	-1.0411	4	2	23	66.4
N1C2C=CC3=C(C=CS3)C12	C1=CC2NC2c2ccsc21	false	C1CC2CCC3CC3C2C1	C1=CC2NC2c2ccsc21	149.218	43.0177	1.7878	2	1	17	21.94
C#CCCOC1=NC=NS1	C#CCCOc1ncns1	false	CCCCCC1CCCC1	c1ncsn1	154.194	38.854	0.9402	4	0	16	35.01
NC1=C(CO)C=C(S1)C=C	C=Cc1cc(CO)c(N)s1	false	CCC1CC(C)C(CC)C1	c1ccsc1	155.222	44.7452	1.4656	3	2	19	46.25
NC(=N)C1=C(C=CS1)C#C	C#Cc1ccsc1C(=N)N	false	CCC1CCCC1C(C)C	c1ccsc1	150.206	43.2701	1.01347	2	2	16	49.87
CC(O)S(=O)(=O)NCC=C	C=CCNS(=O)(=O)C(C)O	false	CCCCC(C)(C)C(C)C		165.214	38.8003	-0.5699	3	2	21	66.4
CS(=O)(=O)NN=CCC#C	C#CCC=NNS(C)(=O)=O	false	CCCCCCC(C)(C)C		160.198	39.9215	-0.4553	3	1	18	58.53
O=CCC#CC1=NSN=N1	O=CCC#Cc1nnsn1	false	CCCCCC1CCCC1	c1nnsn1	153.166	35.263	-0.1264	5	0	13	55.74
CNC(C)S(=O)(=O)N(C)N	CNC(C)S(=O)(=O)N(C)N	true	CCC(C)C(C)(C)C(C)C		167.234	39.3919	-1.3129	4	2	23	75.43
CNC1=C(NC=C1Cl)OC	CNc1c(Cl)c[nH]c1OC	false	CCC1CCC(C)C1CC	c1cc[nH]c1	160.604	41.9014	1.7184	2	2	19	37.05
OC12CC1OS(=O)(=O)C2=C	C=C1C2(O)CC2OS1(=O)=O	false	CC1C(C)(C)CC2CC21C	C=C1C2CC2OS1(=O)=O	162.166	32.4996	-0.6365	4	1	16	63.6
NC1(CN(O)S1(=O)=O)C#C	C#CC1(N)CN(O)S1(=O)=O	false	CCC1(C)CC(C)C1(C)C	O=S1(=O)CCN1	162.17	33.1637	-1.6908	4	2	16	83.63
CC1=CSN=C1C#CC=O	Cc1csnc1C#CC=O	false	CCCCC1CCCC1C	c1cnsc1	151.19	39.793	1.00192	3	0	15	29.96
C=NN1CCCNS1(=O)=O	C=NN1CCCNS1(=O)=O	true	CCC1CCCCC1(C)C	O=S1(=O)NCCCN1	163.202	37.7945	-0.8579	3	1	19	61.77
CC1CC(NS1(=O)=O)C#C	C#CC1CC(C)S(=O)(=O)N1	false	CCC1CC(C)C(C)(C)C1	O=S1(=O)CCCN1	159.21	38.7555	-0.3002	2	1	19	46.17
CC(C=O)N=C1SNC=C1	CC(C=O)N=c1cc[nH]s1	false	CCC(C)CC1CCCC1	N=c1cc[nH]s1	156.21	39.7587	0.5643	3	1	18	45.22
O=S1(=O)NCCC(N1)C#N	N#CC1CCNS(=O)(=O)N1	false	CCC1CCCC(C)(C)C1	O=S1(=O)NCCCN1	161.186	34.0762	-1.29372	3	2	17	81.99
NN1NC(=O)C2=CSC=C12	Nn1[nH]c(=O)c2cscc21	false	CC1CC(C)C2CCCC12	O=c1[nH][nH]c2cscc12	155.182	40.5861	0.1049	4	2	15	63.81
CC1=C(Cl)C=C(S1)C(N)=N	Cc1sc(C(=N)N)cc1Cl	false	CC(C)C1CC(C)C(C)C1	c1ccsc1	174.656	45.0821	1.99399	2	2	17	49.87
O=C1NSC2=C1COC=C2	O=c1[nH]sc2c1COC=C2	false	CC1CCC2CCCCC12	O=c1[nH]sc2c1COC=C2	155.178	38.7627	0.9373	3	1	15	42.09
CCC(=O)NC(=S)NC=C	C=CNC(=S)NC(=O)CC	false	CCCC(C)CC(C)CC		158.226	44.3644	0.5306	2	2	20	41.13
CC1CN(O)S(=O)(=O)C1=C	C=C1C(C)CN(O)S1(=O)=O	false	CC1CC(C)C(C)(C)C1C	C=C1CCNS1(=O)=O	163.198	35.7163	0.1708	3	1	19	57.61
NCCNC1=C(N)C=CS1	NCCNc1sccc1N	false	CCCCC1CCCC1C	c1ccsc1	157.242	46.2755	0.7009	4	3	21	64.07
CN1C(=N)CC(O)S1(=O)=O	CN1C(=N)CC(O)S1(=O)=O	true	CC1CC(C)C(C)(C)C1C	N=C1CCS(=O)(=O)N1	164.186	35.0333	-1.05263	4	2	18	81.46
CC(N)C1NC2=CSN=C12	CC(N)C1Nc2csnc21	false	CC(C)C1CC2CCCC21	c1snc2c1NC2	155.226	42.1271	0.9569	4	2	19	50.94
OC(C=C)C1=CC=C(O)S1	C=CC(O)c1ccc(O)s1	false	CCC(C)C1CCC(C)C1	c1ccsc1	156.206	41.1406	1.6731	3	2	18	40.46
CCN1CC2=C(C)SC=C12	CCN1Cc2c1csc2C	false	CCC1CC2C(C)CCC12	c1scc2c1CN2	153.25	45.78	2.39642	2	0	21	3.24
CC(C)=CC1=CC(C)=CS1	CC(C)=Cc1cc(C)cs1	false	CC(C)CC1CCC(C)C1	c1ccsc1	152.262	48.381	3.47972	1	0	22	0
CC1=CC2=C(OCCO2)S1	Cc1cc2c(s1)OCCO2	false	CC1CC2CCCCC2C1	c1cc2c(s1)OCCO2	156.206	40.046	1.82772	3	0	18	18.46
CC#CC(C)NC(=S)NN	CC#CC(C)NC(=S)NN	true	CCCC(C)CC(C)CC		157.242	45.9688	-0.264	2	3	21	50.08
O=CCCS(=O)(=O)CC#N	N#CCS(=O)(=O)CCC=O	false	CCCCC(C)(C)CCC		161.182	34.9478	-0.48622	4	0	17	75
CC1=CSC=C1C(C)(C)N	Cc1cscc1C(C)(C)N	false	CC1CCCC1C(C)(C)C	c1ccsc1	155.266	46.2694	2.25032	2	1	23	26.02
C(OC1CC1)C1=NSC=C1	c1cc(COC2CC2)ns1	false	C1CCC(CCC2CC2)C1	c1cc(COC2CC2)ns1	155.222	39.925	1.8221	3	0	19	22.12
CC(NN(C)C(N)=S)C#N	CC(C#N)NN(C)C(N)=S	false	CCC(C)CC(C)C(C)C		158.23	42.7591	-0.42152	3	2	20	65.08
NNC(=S)NCC(=C)CO	C=C(CO)CNC(=S)NN	false	CCC(C)CCC(C)CC		161.23	44.1496	-1.1273	3	4	21	70.31
O=CNN1CC2=CSN=C12	O=CNN1Cc2csnc21	false	CCCC1CC2CCCC12	c1snc2c1CN2	155.182	37.4967	0.1241	4	1	15	45.23

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