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
CC1=C(SN=C1)C(=O)CO	Cc1cnsc1C(=O)CO	false	CCC(C)C1CCCC1C	c1cnsc1	157.194	38.2673	0.62652	4	1	17	50.19
CCN=C1SNC=C1NC	CCN=c1s[nH]cc1NC	false	CCCC1CCCC1CC	N=c1cc[nH]s1	157.242	44.3204	1.0385	3	2	21	40.18
CCNC(=O)CS(N)(=O)=O	CCNC(=O)CS(N)(=O)=O	true	CCCC(C)CC(C)(C)C		166.202	36.6579	-1.589	3	2	20	89.26
O=C1CNS(=O)(=O)C2NC12	O=C1CNS(=O)(=O)C2NC12	true	CC1CCC(C)(C)C2CC12	O=C1CNS(=O)(=O)C2NC12	162.17	32.6412	-2.2136	4	2	16	85.18
COS(=O)(=O)NC=CC=C	C=CC=CNS(=O)(=O)OC	false	CCCCCC(C)(C)CC		163.198	38.4015	0.1669	3	1	19	55.4
OCCC(O)C1=CC=NS1	OCCC(O)c1ccns1	false	CCCC(C)C1CCCC1	c1cnsc1	159.21	38.7766	0.5589	4	2	19	53.35
O=S1(=O)CC(CC#C)=CO1	C#CCC1=COS(=O)(=O)C1	false	CCCC1CCC(C)(C)C1	O=S1(=O)CC=CO1	158.178	36.4048	0.2536	3	0	16	43.37
NC(CO)CC1=NSC=C1	NC(CO)Cc1ccsn1	false	CCC(C)CC1CCCC1	c1cnsc1	158.226	40.8792	0.0052	4	2	20	59.14
N#CC1=C(C=CS1)N1CC1	N#Cc1sccc1N1CC1	false	CCC1CCCC1C1CC1	c1cc(N2CC2)cs1	150.206	41.247	1.43978	3	0	16	26.8
CC(C)(C)NC(=S)N1CC1	CC(C)(C)NC(=S)N1CC1	true	CC(CC(C)(C)C)C1CC1	C1CN1	158.27	47.0597	0.975	1	1	24	15.04
O=S(=O)(CC1CCO1)C#N	N#CS(=O)(=O)CC1CCO1	false	CCC(C)(C)CC1CCC1	C1COC1	161.182	33.7568	-0.32882	4	0	17	67.16
NCC(O)CC1=CC=NS1	NCC(O)Cc1ccns1	false	CCC(C)CC1CCCC1	c1cnsc1	158.226	40.8792	0.0052	4	2	20	59.14
CCC1=NC(=CS1)C(C)N	CCc1nc(C(C)N)cs1	false	CCC1CCC(C(C)C)C1	c1cscn1	156.254	44.0944	1.7252	3	1	22	38.91
CC1CCC2CS(=O)(=O)N12	CC1CCC2CS(=O)(=O)N12	true	CC1CCC2CC(C)(C)C12	O=S1(=O)CC2CCCN21	161.226	38.1098	0.1827	2	0	21	37.38
CNC(C)C1=NN=C(C)S1	CNC(C)c1nnc(C)s1	false	CCC(C)C1CCC(C)C1	c1nncs1	157.242	42.1207	1.12692	4	1	21	37.81
CCC12CC1NS(=O)(=O)N2	CCC12CC1NS(=O)(=O)N2	true	CCC12CC1CC(C)(C)C2	O=S1(=O)NC2CC2N1	162.214	36.6182	-0.6549	2	2	20	58.2
CCN=C(C)NC(=S)NC	CCN=C(C)NC(=S)NC	true	CCCC(C)CC(C)CC		159.258	48.4434	0.5186	2	2	23	36.42
C=CC1OCCOS1(=O)=O	C=CC1OCCOS1(=O)=O	true	CCC1CCCCC1(C)C	O=S1(=O)COCCO1	164.182	34.8088	-0.1249	4	0	18	52.6
CS(=O)(=O)C1=CN=CNC1	CS(=O)(=O)C1=CN=CNC1	true	CC(C)(C)C1CCCCC1	C1=CN=CNC1	160.198	39.4215	-0.4961	4	1	18	58.53
C=CC1=CSC2=NCCN12	C=CC1=CSC2=NCCN12	true	CCC1CCC2CCCC12	C1=CN2CCN=C2S1	152.222	44.879	1.4322	3	0	18	15.6
CC(=O)N1C=C(Cl)C=C1N	CC(=O)n1cc(Cl)cc1N	false	CC1CC(C)C(C(C)C)C1	c1cc[nH]c1	158.588	40.1549	1.3838	3	1	17	48.02
O=C1CN=C2CNC(=S)N12	O=C1CN=C2CNC(=S)N12	true	CC1CCC2CCC(C)C12	O=C1CN=C2CNC(=S)N12	155.182	39.7487	-0.8848	3	1	15	44.7
CC1=CSC(C)=C1C(N)=O	Cc1csc(C)c1C(N)=O	false	CC(C)C1C(C)CCC1C	c1ccsc1	155.222	42.3109	1.46384	2	1	19	43.09
S=C1NNCC(=CN1)C#C	C#CC1=CNC(=S)NNC1	false	CCC1CCCC(C)CC1	S=C1NC=CCNN1	153.21	43.7881	-0.5142	2	3	17	36.09
OCC1=C2C=NSN2C=N1	OCc1ncn2sncc12	false	CCC1CCC2CCCC12	c1ncn2sncc12	155.182	36.7868	0.2831	5	1	15	50.42
CC1=NN(C(N)=S)C(O)=C1	Cc1cc(O)n(C(N)=S)n1	false	CC1CC(C)C(C(C)C)C1	c1cn[nH]c1	157.198	40.8122	-0.01118	4	2	17	64.07
C=C1OC=NC2=C1N=CS2	C=C1OC=Nc2scnc21	false	CC1CCCC2CCCC12	C=C1OC=Nc2scnc21	152.178	40.385	1.8038	4	0	14	34.48
CC1CNC2=C1C(N)=CS2	CC1CNc2scc(N)c21	false	CC1CCC2CCC(C)C12	c1cc2c(s1)NCC2	154.238	45.6361	1.8593	3	2	20	38.05
CN1C=C(C)C(Cl)=CC1=O	Cc1cn(C)c(=O)cc1Cl	false	CC1CC(C)C(C)CC1C	O=c1cccc[nH]1	157.6	41.43	1.34712	2	0	18	22
C=C1C2OCC2OS1(=O)=O	C=C1C2OCC2OS1(=O)=O	true	CC1C2CCC2CC1(C)C	C=C1C2OCC2OS1(=O)=O	162.166	32.6728	-0.3725	4	0	16	52.6
CN1C=CC(C=O)S1(=O)=O	CN1C=CC(C=O)S1(=O)=O	true	CCC1CCC(C)C1(C)C	O=S1(=O)CC=CN1	161.182	35.6748	-0.6572	3	0	17	54.45
NS(=O)(=O)NC(C#C)C#C	C#CC(C#C)NS(N)(=O)=O	false	CCC(CC)CC(C)(C)C		158.182	37.6969	-1.5855	2	2	16	72.19
C=C1NC(=S)NC1CC#C	C#CCC1NC(=S)NC1=C	false	CCCC1CC(C)CC1C	C=C1CNC(=S)N1	152.222	45.2474	0.3697	1	2	18	24.06
CC1CC(C1)NC(=S)NO	CC1CC(NC(=S)NO)C1	false	CCC(C)CC1CC(C)C1	C1CCC1	160.242	42.8419	0.6382	2	3	22	44.29
ClC1=COC2=C1C=CCN2	Clc1coc2c1C=CCN2	false	CC1CCC2CCCCC12	C1=Cc2ccoc2NC1	155.584	41.2417	2.3717	2	1	16	25.17
C=C(C1CO1)C1=CSN=C1	C=C(c1cnsc1)C1CO1	false	CC(C1CCCC1)C1CC1	C=C(c1cnsc1)C1CO1	153.206	40.888	1.5551	3	0	17	25.42
ON=C1SN2N=CCC2=C1	ON=c1cc2n(s1)N=CC2	false	CCC1CC2CCCC2C1	N=c1cc2n(s1)N=CC2	155.182	37.2525	0.2295	5	1	15	49.88
CC1=CC=C(Cl)C(NO)=N1	Cc1ccc(Cl)c(NO)n1	false	CCC1CC(C)CCC1C	c1ccncc1	158.588	39.3932	1.84452	3	2	17	45.15
O=S1(=O)CCC2(CC12)C#N	N#CC12CCS(=O)(=O)C1C2	false	CCC12CCC(C)(C)C1C2	O=S1(=O)CCC2CC21	157.194	34.8548	0.08718	3	0	17	57.93
C=CC1=C2NN=CC2=CS1	C=Cc1scc2cn[nH]c12	false	CCC1CCC2CCCC12	c1n[nH]c2cscc12	150.206	44.0617	2.2674	2	1	16	28.68
CC(CO)(C#C)S(C)(=O)=O	C#CC(C)(CO)S(C)(=O)=O	false	CCC(C)(CC)C(C)(C)C		162.21	39.1676	-0.5848	3	1	20	54.37
CCCS(=O)(=O)C(C)C#C	C#CC(C)S(=O)(=O)CCC	false	CCCC(C)(C)C(C)CC		160.238	42.3728	0.8329	2	0	22	34.14
O=S1(=O)NC2=CC=CC=C12	O=S1(=O)Nc2ccccc21	false	CC1(C)CC2CCCCC21	O=S1(=O)Nc2ccccc21	155.178	37.2505	0.8008	2	1	15	46.17
CC1C=CC2=C1NC(=O)S2	CC1C=Cc2sc(=O)[nH]c21	false	CC1CC2CCC(C)C2C1	O=c1[nH]c2c(s1)C=CC2	153.206	42.3887	1.5667	2	1	17	32.86
O=S1(=O)CN2NC=CC2=N1	O=S1(=O)CN2NC=CC2=N1	true	CC1(C)CC2CCCC2C1	O=S1(=O)CN2NC=CC2=N1	159.17	35.3365	-0.9803	4	1	15	61.77
O=CC1NC1C1=CSN=C1	O=CC1NC1c1cnsc1	false	CCC1CC1C1CCCC1	c1nscc1C1CN1	154.194	37.8427	0.3549	4	1	16	51.9
CC1(CCS1(=O)=O)C=NO	CC1(C=NO)CCS1(=O)=O	false	CCCC1(C)CCC1(C)C	O=S1(=O)CCC1	163.198	37.0873	0.0236	4	1	19	66.73
CC1CC2CC1S(=O)(=O)C2	CC1CC2CC1S(=O)(=O)C2	true	CC1CC2CC1C(C)(C)C2	O=S1(=O)CC2CCC1C2	160.238	39.4628	0.8295	2	0	22	34.14
CC1N(NCC1=C)C(N)=S	C=C1CNN(C(N)=S)C1C	false	CC(C)C1CCC(C)C1C	C=C1CNNC1	157.242	45.2291	-0.0051	2	2	21	41.29
CCNC(=S)N(C)N(C)C	CCNC(=S)N(C)N(C)C	true	CCCC(C)C(C)C(C)C		161.274	47.7247	0.2892	2	1	25	18.51
CC1=CC2=NSN=C2CC1	CC1=Cc2nsnc2CC1	false	CC1CCC2CCCC2C1	C1=Cc2nsnc2CC1	152.222	41.881	1.8876	3	0	18	25.78
CCC=C(C)C1=NSC=C1	CCC=C(C)c1ccsn1	false	CCCC(C)C1CCCC1	c1cnsc1	153.25	46.056	2.9564	2	0	21	12.89
CCCN(O)C(=S)N1CC1	CCCN(O)C(=S)N1CC1	true	CCCC(C)C(C)C1CC1	C1CN1	160.242	42.9545	0.6881	2	1	22	26.48
CCC1=CSC(CO)=C1O	CCc1csc(CO)c1O	false	CCC1CCC(CC)C1C	c1ccsc1	158.222	41.2846	1.5084	3	2	20	40.46
CS(=O)(=O)C(O)C1CNC1	CS(=O)(=O)C(O)C1CNC1	true	CC(C1CCC1)C(C)(C)C	C1CNC1	165.214	37.2103	-1.4312	4	2	21	66.4
N=C1NCC2CC2S1(=O)=O	N=C1NCC2CC2S1(=O)=O	true	CC1CCC2CC2C1(C)C	N=C1NCC2CC2S1(=O)=O	160.198	36.5442	-0.67233	3	2	18	70.02
CC(N1CCC1)S(C)(=O)=O	CC(N1CCC1)S(C)(=O)=O	true	CC(C1CCC1)C(C)(C)C	C1CNC1	163.242	40.4958	0.0827	3	0	23	37.38
ON=CC(=C)S(=O)(=O)C=C	C=CS(=O)(=O)C(=C)C=NO	false	CCCC(C)C(C)(C)CC		161.182	38.5353	0.5184	4	1	17	66.73
NCC1=C(NC=O)N=CS1	NCc1scnc1NC=O	false	CCCC1CCCC1CC	c1cscn1	157.198	39.6921	0.1701	4	2	17	68.01
NN(C(N)=S)C(=C)C1CO1	C=C(C1CO1)N(N)C(N)=S	false	CC(C)C(C)C(C)C1CC1	C1CO1	159.214	41.6918	-0.6818	3	2	19	67.81
CC1=CC=C(Cl)C2=C1NC2	Cc1ccc(Cl)c2c1NC2	false	CC1CCC(C)C2CCC12	c1ccc2c(c1)CN2	153.612	43.5157	2.57392	1	1	18	12.03
CC=CC1=C(Cl)C(C)=CO1	CC=Cc1occ(C)c1Cl	false	CCCC1CCC(C)C1C	c1ccoc1	156.612	43.163	3.27452	1	0	19	13.14
CON1C=CC(Cl)=C1CO	COn1ccc(Cl)c1CO	false	CCC1CCC(C)C1CC	c1cc[nH]c1	161.588	37.8688	0.6922	3	1	18	34.39
CNCS(=O)(=O)C(C)OC	CNCS(=O)(=O)C(C)OC	true	CCCC(C)(C)C(C)CC		167.23	39.3175	-0.4295	4	1	23	55.4
NC1=NC(N)=C(S1)[N+]([O-])=O	Nc1nc(N)c([N+](=O)[O-])s1	false	CC1CC(C)C(C(C)C)C1	c1cscn1	160.158	37.5932	0.2157	6	2	14	108.07
CC1(C)CC(N)S(=O)(=O)O1	CC1(C)CC(N)S(=O)(=O)O1	true	CC1CC(C)(C)CC1(C)C	O=S1(=O)CCCO1	165.214	36.6762	-0.2001	4	1	21	69.39
O=C(CC1=CSN=C1)C#C	C#CC(=O)Cc1cnsc1	false	CCC(C)CC1CCCC1	c1cnsc1	151.19	39.658	0.8879	3	0	15	29.96
CN(C)CCS(=O)(=O)C=C	C=CS(=O)(=O)CCN(C)C	false	CCC(C)(C)CCC(C)C		163.242	42.5378	0.1063	3	0	23	37.38
CCC(OC)S(=O)(=O)OC	CCC(OC)S(=O)(=O)OC	true	CCC(CC)C(C)(C)CC		168.214	37.0168	0.3451	4	0	22	52.6
CNC(=S)N1CC(=O)C1C	CNC(=S)N1CC(=O)C1C	true	CCC(C)C1CC(C)C1C	O=C1CNC1	158.226	42.8327	-0.2361	2	1	20	32.34
CC#CC(N)=CS(C)(=O)=O	CC#CC(N)=CS(C)(=O)=O	true	CCCC(C)CC(C)(C)C		159.21	40.5642	-0.1456	3	1	19	60.16
CCC(N)CCS(N)(=O)=O	CCC(N)CCS(N)(=O)=O	true	CCC(C)CCC(C)(C)C		166.246	40.8576	-0.5977	3	2	24	86.18
CN1C=C2SC=CN2C1=N	Cn1cc2sccn2c1=N	false	CC1CC2CCCC2C1C	N=c1[nH]cc2sccn12	153.21	40.0997	0.81877	4	1	17	33.19
CC(CC#N)=CS(O)(=O)=O	CC(=CS(=O)(=O)O)CC#N	false	CCCC(C)CC(C)(C)C		161.182	35.5356	0.69168	3	1	17	78.16
CC1=CSC(=N1)C#CCO	Cc1csc(C#CCO)n1	false	CCCCC1CCC(C)C1	c1cscn1	153.206	40.8148	0.79532	3	1	17	33.12
CCOCC1=CSC=C1Cl	CCOCc1cscc1Cl	false	CCCCC1CCCC1C	c1ccsc1	176.668	44.659	2.938	2	0	19	9.23
O=S1(=O)CC2OCC2NN1	O=S1(=O)CC2OCC2NN1	true	CC1(C)CCC2CCC2C1	O=S1(=O)CC2OCC2NN1	164.186	33.5862	-1.8086	4	2	18	67.43
CC(=CCCN)S(N)(=O)=O	CC(=CCCN)S(N)(=O)=O	true	CCCCC(C)C(C)(C)C		164.23	40.5356	-0.4725	3	2	22	86.18
CNC1C(CN)NS1(=O)=O	CNC1C(CN)NS1(=O)=O	true	CCC1CC(C)(C)C1CC	O=S1(=O)CCN1	165.218	37.7456	-2.2078	4	3	21	84.22
NC1C(=C)CC2=C1SC=N2	C=C1Cc2ncsc2C1N	false	CC1CC2CCCC2C1C	C=C1Cc2ncsc2C1	152.222	41.8864	1.2552	3	1	18	38.91
CC(N)C1=C(CN)SN=C1	CC(N)c1cnsc1CN	false	CCC1CCCC1C(C)C	c1cnsc1	157.242	42.6078	0.6215	4	2	21	64.93
CC1(O)CS(=O)(=O)N2CC12	CC1(O)CS(=O)(=O)N2CC21	false	CC1(C)CC(C)(C)C2CC21	O=S1(=O)CCC2CN21	163.198	34.9046	-1.235	3	1	19	57.38
S=C1NC=C2OC=CC2N1	S=C1NC=C2OC=CC2N1	true	CC1CCC2CCCC2C1	S=C1NC=C2OC=CC2N1	154.194	40.9654	0.218	2	2	16	33.29
CC1C(=C)C(=O)NS1(=O)=O	C=C1C(=O)NS(=O)(=O)C1C	false	CC1CC(C)(C)C(C)C1C	C=C1CS(=O)(=O)NC1=O	161.182	35.6645	-0.6093	3	1	17	63.24
NC(=S)NNCC#CC=O	NC(=S)NNCC#CC=O	true	CCCCCCCC(C)C		157.198	41.7638	-1.4735	3	3	17	67.15
CNCC1=CC(NO)=NS1	CNCc1cc(NO)ns1	false	CCCC1CCC(CC)C1	c1cnsc1	159.214	40.2869	0.6636	5	3	19	57.18
CS(=O)(=O)C1=CCCOC1	CS(=O)(=O)C1=CCCOC1	true	CC(C)(C)C1CCCCC1	C1=CCOCC1	162.21	38.3628	0.3352	3	0	20	43.37
CC=CS(=O)(=O)OC(C)C	CC=CS(=O)(=O)OC(C)C	true	CCCC(C)(C)CC(C)C		164.226	39.9548	1.2748	3	0	22	43.37
CNC1=C(C=C)N=C(C)S1	C=Cc1nc(C)sc1NC	false	CCC1CC(C)CC1CC	c1cscn1	154.238	46.4887	2.13622	3	1	20	24.92
CCN=C1N(C)SC=C1Cl	CCN=c1c(Cl)csn1C	false	CCCC1C(C)CCC1C	N=c1ccs[nH]1	176.672	44.404	1.6606	3	0	19	17.29
CC1(C)C(N)CN1C(N)=S	CC1(C)C(N)CN1C(N)=S	true	CC(C)C1CC(C)C1(C)C	C1CNC1	159.258	45.5458	-0.3485	2	2	23	55.28
C=C1CCS(=O)(=O)NC=C1	C=C1C=CNS(=O)(=O)CC1	false	CC1CCCC(C)(C)CC1	C=C1C=CNS(=O)(=O)CC1	159.21	39.8195	0.3794	2	1	19	46.17
COC(CC=O)S(C)(=O)=O	COC(CC=O)S(C)(=O)=O	true	CCCC(CC)C(C)(C)C		166.198	36.3218	-0.4075	4	0	20	60.44
NN=C(CC=C)S(O)(=O)=O	C=CCC(=NN)S(=O)(=O)O	false	CCCC(CC)C(C)(C)C		164.186	37.985	-0.2775	4	2	18	92.75
NN1C(=O)CC2=NSC=C12	NN1C(=O)Cc2nscc21	false	CC1CC2CCCC2C1C	O=C1Cc2nscc2N1	155.182	37.4914	-0.0941	4	1	15	59.22
NC(=N)C1=CC=C(Cl)C=N1	N=C(N)c1ccc(Cl)cn1	false	CC1CCC(C(C)C)CC1	c1ccncc1	155.588	40.2631	1.01907	2	2	16	62.76
CC1=CC(=CS1)C#CC#C	C#CC#Cc1csc(C)c1	false	CCCCC1CCC(C)C1	c1ccsc1	146.214	44.767	2.04122	1	0	16	0
CON=C1OC(=CS1)C#C	C#Cc1csc(=NOC)o1	false	CCCC1CCC(CC)C1	N=c1occs1	155.178	37.092	0.7845	4	0	15	34.73
CCN=C(C)NC(=S)NO	CCN=C(C)NC(=S)NO	true	CCCC(C)CC(C)CC		161.23	44.3059	0.278	3	3	21	56.65
ON=C1C=NC=CS1(=O)=O	O=S1(=O)C=CN=CC1=NO	false	CCC1CCCCC1(C)C	N=C1C=NC=CS1(=O)=O	160.154	35.7733	-0.2555	5	1	14	79.09

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