Datasets:

yairschiff
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zinc250k

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train · 225k rows

smiles stringlengths 9 109	logP float64 -6.88 8.25	qed float64 0.11 0.95	SAS float64 1.13 7.29	canonical_smiles stringlengths 9 109	single_bond int64 0 37	double_bond int64 0 10	triple_bond int64 0 5	aromatic_bond int64 0 33	ring_count int64 0 9	R3 int64 0 3	R4 int64 0 6	R5 int64 0 6	R6 int64 0 7	R7 int64 0 4
CCc1ccc([C@H](CO)NC(=O)c2cnn(C(C)(C)C)c2)cc1	2.6639	0.887776	2.799959	CCc1ccc([C@H](CO)NC(=O)c2cnn(C(C)(C)C)c2)cc1	12	1	0	11	2	0	0	1	1	0
Cc1ccc(CNC(=O)c2cc3cc(S(=O)(=O)N(C)C)ccc3n2Cc2ccccc2)cc1	4.17832	0.431321	2.15757	Cc1ccc(CNC(=O)c2cc3cc(S(=O)(=O)N(C)C)ccc3n2Cc2ccccc2)cc1	11	3	0	22	4	0	0	1	3	0
CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)o1	3.8953	0.84779	3.434269	CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)o1	14	2	0	11	3	0	0	1	2	0
O=C(CCCOc1cccnc1)Nc1scnc1-c1ccc(F)cc1	4.1419	0.620778	2.26636	O=C(CCCOc1cccnc1)Nc1scnc1-c1ccc(F)cc1	9	1	0	17	3	0	0	1	2	0
Cc1cc(NCc2ccc([O-])c[nH+]2)ccc1F	1.63392	0.881484	3.813742	Cc1cc(NCc2ccc([O-])c[nH+]2)ccc1F	6	0	0	12	2	0	0	0	2	0
O=C(NCc1ccccc1)C1CC[NH+]([C@@H]2CCC[C@@H](C3CC3)C2)CC1	2.5665	0.84601	3.948955	O=C(NCc1ccccc1)C1CC[NH+]([C@@H]2CCC[C@@H](C3CC3)C2)CC1	21	1	0	6	4	1	0	0	3	0
CC1(C)CCN(C(=O)c2cccc(Cl)c2)C1	3.2121	0.723446	1.960525	CC1(C)CCN(C(=O)c2cccc(Cl)c2)C1	10	1	0	6	2	0	0	1	1	0
O=C(Nc1ccccc1F)c1cc(=O)c2cc(Cl)cc(Cl)c2o1	4.4912	0.707075	2.118166	O=C(Nc1ccccc1F)c1cc(=O)c2cc(Cl)cc(Cl)c2o1	6	2	0	17	3	0	0	0	3	0
CC(C)(CNC(=O)c1cccc(F)n1)c1ccncc1	2.3233	0.870943	2.402247	CC(C)(CNC(=O)c1cccc(F)n1)c1ccncc1	8	1	0	12	2	0	0	0	2	0
Cn1cnn(-c2ccc(NCc3cnn(-c4ccc(F)cc4)c3)cc2)c1=O	2.5079	0.590015	2.470237	Cn1cnn(-c2ccc(NCc3cnn(-c4ccc(F)cc4)c3)cc2)c1=O	7	1	0	22	4	0	0	2	2	0
O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC=CCC1	4.7737	0.787922	2.312036	O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC=CCC1	10	2	0	12	3	0	0	0	3	0
COC(=O)c1ccccc1S(=O)(=O)Nc1cccc(O)c1	1.9796	0.847034	1.866878	COC(=O)c1ccccc1S(=O)(=O)Nc1cccc(O)c1	7	3	0	12	2	0	0	0	2	0
C[C@@H](NC(=O)C1CCC1)C(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1	1.0891	0.741744	4.162973	C[C@@H](NC(=O)C1CCC1)C(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1	19	2	0	6	3	0	1	1	1	0
C[C@@H](OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	3.0144	0.359962	2.408908	C[C@@H](OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	11	3	0	12	2	0	0	0	2	0
CC(=O)c1ccc(OCc2nn(-c3ccccc3)c3c2CCC3)cc1F	4.2817	0.61879	2.28793	CC(=O)c1ccc(OCc2nn(-c3ccccc3)c3c2CCC3)cc1F	11	1	0	17	4	0	0	2	2	0
C[C@H]1CCN(C(=O)N[C@@H](C)c2cccc(N3CCOC3=O)c2)[C@@H](C)C1	3.5342	0.890067	3.362818	C[C@H]1CCN(C(=O)N[C@@H](C)c2cccc(N3CCOC3=O)c2)[C@@H](C)C1	19	2	0	6	3	0	0	1	2	0
CC[NH+](CC)[C@@H]1CCc2c(c(C(=O)NCc3cccs3)nn2C)C1	1.1936	0.834957	3.975604	CC[NH+](CC)[C@@H]1CCc2c(c(C(=O)NCc3cccs3)nn2C)C1	15	1	0	10	3	0	0	2	1	0
COc1ccc(N2C[C@@H](C(=O)NCC(F)(F)F)CC2=O)cc1OC	1.7352	0.888557	2.573543	COc1ccc(N2C[C@@H](C(=O)NCC(F)(F)F)CC2=O)cc1OC	17	2	0	6	2	0	0	1	1	0
NC(=O)COc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)cc1	2.9812	0.864805	2.532405	NC(=O)COc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)cc1	13	2	0	11	3	0	0	2	1	0
CCCN(C[C@@H]1CCCCO1)c1cc(C)c([N+](=O)[O-])cn1	3.08372	0.587988	3.05808	CCCN(C[C@@H]1CCCCO1)c1cc(C)c([N+](=O)[O-])cn1	15	1	0	6	2	0	0	0	2	0
Cc1nc(C(F)(F)F)nc(N2CCC[C@@H](c3ccn[nH]3)C2)c1C	3.21934	0.906761	3.307019	Cc1nc(C(F)(F)F)nc(N2CCC[C@@H](c3ccn[nH]3)C2)c1C	14	0	0	11	3	0	0	1	2	0
Cc1nc(NC(=O)c2cccc(SC(C)C)c2)sc1C	4.51274	0.80794	2.160662	Cc1nc(NC(=O)c2cccc(SC(C)C)c2)sc1C	9	1	0	11	2	0	0	1	1	0
O=C(CCc1c[nH]c2ccccc12)Nc1ccc(N2CCc3sccc3C2)nc1	4.7584	0.48366	2.383562	O=C(CCc1c[nH]c2ccccc12)Nc1ccc(N2CCc3sccc3C2)nc1	11	1	0	21	5	0	0	2	3	0
CCCCCNC(=O)N(C)CCS(C)(=O)=O	0.8626	0.692169	2.23571	CCCCCNC(=O)N(C)CCS(C)(=O)=O	12	3	0	0	0	0	0	0	0	0
CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(F)c(F)c1	3.31462	0.924136	2.645118	CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(F)c(F)c1	10	1	0	11	2	0	0	1	1	0
CCCC(=O)N[C@H]1CCC[NH+]([C@@H]2CCC[C@H](C3CC3)C2)C1	1.9188	0.802354	4.707284	CCCC(=O)N[C@H]1CCC[NH+]([C@@H]2CCC[C@H](C3CC3)C2)C1	22	1	0	0	3	1	0	0	2	0
Cc1cc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](C)C[C@@H]2C)no1	0.88162	0.887582	4.21666	Cc1cc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](C)C[C@@H]2C)no1	14	1	0	11	3	0	0	1	2	0
CC(C)[C@@H](Cc1ccc(F)cc1)N[C@H](C)c1nnc(-c2cccs2)o1	4.8551	0.626228	3.146264	CC(C)[C@@H](Cc1ccc(F)cc1)N[C@H](C)c1nnc(-c2cccs2)o1	11	0	0	16	3	0	0	2	1	0
CC[C@@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccc(N(C)C)cc1	2.5657	0.698565	3.771924	CC[C@@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccc(N(C)C)cc1	11	1	0	17	3	0	0	0	3	0
CO[C@@H](CNCc1ccc(-n2cncn2)cc1)c1ccc(F)cc1	2.8837	0.719502	2.66223	CO[C@@H](CNCc1ccc(-n2cncn2)cc1)c1ccc(F)cc1	9	0	0	17	3	0	0	1	2	0
CCOc1ccccc1C(=O)N1CCN(C(=O)CCOC(C)C)CC1	2.1848	0.760139	2.017957	CCOc1ccccc1C(=O)N1CCN(C(=O)CCOC(C)C)CC1	18	2	0	6	2	0	0	0	2	0
CN(C(=O)c1ccc(F)c(F)c1F)c1cc(F)ccc1F	3.6587	0.595828	2.274869	CN(C(=O)c1ccc(F)c(F)c1F)c1cc(F)ccc1F	9	1	0	12	2	0	0	0	2	0
Cc1nc(Cc2nnc(SCC[S@](=O)c3ccccc3)o2)cs1	3.32522	0.587577	3.225599	Cc1nc(Cc2nnc(SCC[S@](=O)c3ccccc3)o2)cs1	8	1	0	16	3	0	0	2	1	0
O=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1	4.149	0.624315	1.878326	O=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1	7	2	0	12	2	0	0	0	2	0
CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)sc2c1CCCC2	2.8006	0.64379	3.266582	CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)sc2c1CCCC2	21	2	0	11	4	0	0	1	3	0
Cc1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3=O)[C@H]2c2cccs2)cc1	3.27942	0.680733	3.192673	Cc1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3=O)[C@H]2c2cccs2)cc1	19	3	0	11	4	0	0	3	1	0
COC(=O)[C@H](NC(=O)COc1ccccc1)c1ccc(Cl)c(F)c1	2.8884	0.806193	2.405828	COC(=O)[C@H](NC(=O)COc1ccccc1)c1ccc(Cl)c(F)c1	11	2	0	12	2	0	0	0	2	0
C[C@H](CNC(=O)[C@H]1CCCCC[C@@H]1[NH3+])C(=O)[O-]	-1.3206	0.632054	4.421237	C[C@H](CNC(=O)[C@H]1CCCCC[C@@H]1[NH3+])C(=O)[O-]	15	2	0	0	1	0	0	0	0	1
C1=C(c2cccc(C[NH2+]Cc3ccc4c(c3)OCO4)c2)CN=N1	2.4856	0.921381	3.638997	C1=C(c2cccc(C[NH2+]Cc3ccc4c(c3)OCO4)c2)CN=N1	12	2	0	12	4	0	0	2	2	0
Cc1ccc(S(=O)(=O)NCCC(=O)NNc2ccc(F)cc2)c(C)c1	2.25424	0.65847	2.078564	Cc1ccc(S(=O)(=O)NCCC(=O)NNc2ccc(F)cc2)c(C)c1	11	3	0	12	2	0	0	0	2	0
OCCC[C@@H]1CCC[NH+]1Cc1c(O)ccc2ccccc12	1.8652	0.79054	4.167666	OCCC[C@@H]1CCC[NH+]1Cc1c(O)ccc2ccccc12	12	0	0	11	3	0	0	1	2	0
C[NH+]1CCC(Cc2noc(-c3ccc([C@@H]4CCCO4)s3)n2)CC1	2.1168	0.934043	4.320638	C[NH+]1CCC(Cc2noc(-c3ccc([C@@H]4CCCO4)s3)n2)CC1	16	0	0	10	4	0	0	3	1	0
COc1ccccc1OCC(=O)N1CCN(c2ccc(-c3noc(C(C)C)n3)c[nH+]2)CC1	2.4103	0.559067	3.056671	COc1ccccc1OCC(=O)N1CCN(c2ccc(-c3noc(C(C)C)n3)c[nH+]2)CC1	17	1	0	17	4	0	0	1	3	0
CCOc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1	3.9243	0.513388	2.876072	CCOc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1	15	3	0	16	4	0	0	2	2	0
O=C(N[C@@H](CO)c1ccco1)c1c[nH]nc1-c1ccc(Cl)cc1	2.7865	0.666075	3.130912	O=C(N[C@@H](CO)c1ccco1)c1c[nH]nc1-c1ccc(Cl)cc1	8	1	0	16	3	0	0	2	1	0
CSCC[C@@H](C)N(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1ncon1	3.5954	0.787835	3.636092	CSCC[C@@H](C)N(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1ncon1	13	1	0	11	2	0	0	1	1	0
Cc1cccc2sc(NC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc12	2.88292	0.661142	3.409346	Cc1cccc2sc(NC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc12	15	4	0	10	4	0	0	2	2	0
Cn1cc(N2CCC[C@@H](NC(=O)NCCNc3ncccc3C#N)C2)cn1	1.06688	0.666727	3.087147	Cn1cc(N2CCC[C@@H](NC(=O)NCCNc3ncccc3C#N)C2)cn1	16	1	1	11	3	0	0	1	2	0
C#CCOCC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)CC1	2.7517	0.52347	2.871599	C#CCOCC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)CC1	21	3	1	6	3	0	0	0	3	0
CCOC[C@@H]1CCC[NH+](Cc2nnc(-c3ccc(Cl)cc3Cl)o2)C1	2.8748	0.842038	4.217729	CCOC[C@@H]1CCC[NH+](Cc2nnc(-c3ccc(Cl)cc3Cl)o2)C1	15	0	0	11	3	0	0	1	2	0
Cc1occc1-c1nc(N2CCCCC2)ncc1-c1ccncc1	4.09732	0.699823	2.437782	Cc1occc1-c1nc(N2CCCCC2)ncc1-c1ccncc1	10	0	0	17	4	0	0	1	3	0
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccccc1	4.6389	0.262155	2.013839	O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccccc1	7	2	0	23	4	0	0	0	4	0
C[C@@H]([NH2+][C@H]1CCCc2cccnc21)c1ccncc1	2.1786	0.914799	4.007543	C[C@@H]([NH2+][C@H]1CCCc2cccnc21)c1ccncc1	9	0	0	12	3	0	0	0	3	0
C[C@H](NC(=O)c1cc2c(s1)CCCC2)c1ccc(-n2cncn2)cc1	3.6986	0.757163	2.760053	C[C@H](NC(=O)c1cc2c(s1)CCCC2)c1ccc(-n2cncn2)cc1	11	1	0	16	4	0	0	2	2	0
c1ccc2c(c1)CC(CC[NH2+][C@@H]1CC[NH+]3CCC[C@@H]3C1)C2	0.5646	0.822833	5.388188	c1ccc2c(c1)CC(CC[NH2+][C@@H]1CC[NH+]3CCC[C@@H]3C1)C2	18	0	0	6	4	0	0	2	2	0
Cc1cc(NC(=O)N2CC[C@H](C)[C@H](O)C2)nn1C	0.96312	0.793222	3.288134	Cc1cc(NC(=O)N2CC[C@H](C)[C@H](O)C2)nn1C	13	1	0	5	2	0	0	1	1	0
C=C1c2ccccc2C(=O)N1CCC(=O)N[C@@H](C)c1nc2ccccc2[nH]1	3.2569	0.721079	2.758282	C=C1c2ccccc2C(=O)N1CCC(=O)N[C@@H](C)c1nc2ccccc2[nH]1	11	3	0	16	4	0	0	2	2	0
Cc1ccc(N2C[C@H](C(=O)N(c3ccc(C)cc3)[C@@H]3C=CS(=O)(=O)C3)CC2=O)cc1	3.00024	0.74843	3.296251	Cc1ccc(N2C[C@H](C(=O)N(c3ccc(C)cc3)[C@@H]3C=CS(=O)(=O)C3)CC2=O)cc1	16	5	0	12	4	0	0	2	2	0
O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(Cc2nc3ccccc3s2)CC1	4.5254	0.491017	2.803988	O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(Cc2nc3ccccc3s2)CC1	18	1	0	16	5	0	0	2	3	0
CC[C@](C)([C@@H]([NH2+]C)C1CCCC1)[NH+]1CCCCC1	0.9759	0.740179	5.353384	CC[C@](C)([C@@H]([NH2+]C)C1CCCC1)[NH+]1CCCCC1	19	0	0	0	2	0	0	1	1	0
CC[C@H](NC(=O)C(=O)Nc1ccc(C(N)=O)c(C)c1)c1c(C)nn(C)c1C	1.65026	0.698153	2.937766	CC[C@H](NC(=O)C(=O)Nc1ccc(C(N)=O)c(C)c1)c1c(C)nn(C)c1C	14	3	0	11	2	0	0	1	1	0
COc1cc(C[NH2+]C[C@@H](C)C[C@@H](C)O)cc(Br)c1O	1.6337	0.716664	4.196117	COc1cc(C[NH2+]C[C@@H](C)C[C@@H](C)O)cc(Br)c1O	13	0	0	6	1	0	0	0	1	0
COC(=O)c1cccc2nc(C=O)[nH]c12	1.162	0.595555	2.558777	COC(=O)c1cccc2nc(C=O)[nH]c12	4	2	0	10	2	0	0	1	1	0
CC1(C)CC[C@H](CNC(=O)Cn2ncc3ccccc3c2=O)c2ccccc21	3.3679	0.745901	2.900726	CC1(C)CC[C@H](CNC(=O)Cn2ncc3ccccc3c2=O)c2ccccc21	12	2	0	17	4	0	0	0	4	0
Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1	2.8743	0.799426	2.326627	Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1	17	3	0	11	3	0	0	1	2	0
Cc1ccc(NC(=O)C(=O)N(C)Cc2ccccc2)c(C)c1	2.90054	0.878086	1.840642	Cc1ccc(NC(=O)C(=O)N(C)Cc2ccccc2)c(C)c1	9	2	0	12	2	0	0	0	2	0
Cc1cc(C(=O)Nc2ccc(OCC(N)=O)cc2)c(C)n1C1CC1	2.55624	0.852917	2.024638	Cc1cc(C(=O)Nc2ccc(OCC(N)=O)cc2)c(C)n1C1CC1	13	2	0	11	3	1	0	1	1	0
O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	3.6499	0.370287	2.214249	O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	15	4	0	18	4	0	0	0	4	0