smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(N2NC(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1C	ZINC000003641170	204016720	/nfs/dbraw/zinc/01/67/20/204016720.db2.gz	MBRKDNRTQBIRBK-MHWRWJLKSA-N	0	0	376.416	1.955	10	10		GDCERN
CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(O)cc3)C(=N)N21	ZINC000096460840	644593431	/nfs/dbraw/zinc/59/34/31/644593431.db2.gz	MCRJSPOHZSLOBF-AKMCVELHSA-N	0	0	378.435	1.792	10	10		GDCERN
CSCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(C(C)C)C(=O)[C@H]21	ZINC000004581195	204056262	/nfs/dbraw/zinc/05/62/62/204056262.db2.gz	IJYFMNFZBZDEML-MMMWYMCRSA-N	0	0	392.477	1.623	10	10		GDCERN
CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(OC)cc3)C(=N)N21	ZINC000096460313	644593257	/nfs/dbraw/zinc/59/32/57/644593257.db2.gz	GZAYDMKRFXWTHL-AHCHECIRSA-N	0	0	378.435	1.707	10	10		GDCERN
COc1cc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1O	ZINC000096459614	644593465	/nfs/dbraw/zinc/59/34/65/644593465.db2.gz	GUDIFXWRPMNZAL-WDDQBVTESA-N	0	0	380.407	1.022	10	10		GDCERN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)CC3	ZINC000005395988	203793253	/nfs/dbraw/zinc/79/32/53/203793253.db2.gz	FCGIQQFXNIJXMK-JLTPVHFHSA-N	0	0	384.384	1.482	10	10	in-vitro	GDCERN
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000004199977	204032441	/nfs/dbraw/zinc/03/24/41/204032441.db2.gz	LXVLZXGVQUQIKJ-IAGYGMIVSA-N	0	0	380.400	1.681	10	10		GDCERN
CSCC[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(C(C)C)C(=O)[C@H]21	ZINC000004581197	204055426	/nfs/dbraw/zinc/05/54/26/204055426.db2.gz	IJYFMNFZBZDEML-NXEZDXNNSA-N	0	0	392.477	1.623	10	10		GDCERN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O	ZINC000004991176	204101240	/nfs/dbraw/zinc/10/12/40/204101240.db2.gz	YOFDHOWPGULAQF-WSVYEEACSA-N	0	0	398.367	1.182	10	10		GDCERN
O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)N[C@H]1CCS(=O)(=O)C1	ZINC000005903649	204157691	/nfs/dbraw/zinc/15/76/91/204157691.db2.gz	BFBVRPFNCHJVSQ-NSHDSACASA-N	0	0	384.413	1.771	10	10		GDCERN
COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O	ZINC000004654740	560199062	/nfs/dbraw/zinc/19/90/62/560199062.db2.gz	NIJCZTKHKOATFT-HRAATJIYSA-N	0	0	396.351	1.467	10	10	in-vitro	GDCERN
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000019972700	207173581	/nfs/dbraw/zinc/17/35/81/207173581.db2.gz	LXVLZXGVQUQIKJ-DLRJPAPCSA-N	0	0	380.400	1.681	10	10		GDCERN
COc1ccc(N2CCN(C(=O)[C@@]3(C)Oc4cccnc4N(C)C3=O)CC2)cc1	ZINC000064759659	536687168	/nfs/dbraw/zinc/68/71/68/536687168.db2.gz	YVRHEPUMWIAWFF-NRFANRHFSA-N	0	0	396.447	1.553	10	10		GDCERN
CN(C)c1ccc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1	ZINC000096459611	644593182	/nfs/dbraw/zinc/59/31/82/644593182.db2.gz	AKJMGPDQPZPDOV-AHCHECIRSA-N	0	0	377.451	1.374	10	10		GDCERN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@@H](C)O)CC3	ZINC000005395987	206609839	/nfs/dbraw/zinc/60/98/39/206609839.db2.gz	FCGIQQFXNIJXMK-BTKVJGODSA-N	0	0	384.384	1.482	10	10		GDCERN
CCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(F)cc3)S2)CC1	ZINC000096854178	208325708	/nfs/dbraw/zinc/32/57/08/208325708.db2.gz	WUJNPJBEIATMPE-SDNWHVSQSA-N	0	0	383.470	1.763	10	10		GDCERN
COc1ccc(N2CCN(C(=O)[C@]3(C)Oc4cccnc4N(C)C3=O)CC2)cc1	ZINC000064759657	136157595	/nfs/dbraw/zinc/15/75/95/136157595.db2.gz	YVRHEPUMWIAWFF-OAQYLSRUSA-N	0	0	396.447	1.553	10	10		GDCERN
Oc1ccc(Br)cc1CN1CCN(c2ccc3nncn3n2)CC1	ZINC000120463770	530941314	/nfs/dbraw/zinc/94/13/14/530941314.db2.gz	ODHLRKKLDINECG-UHFFFAOYSA-N	0	0	389.257	1.915	10	10		GDCERN
CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N21	ZINC000096460446	644593473	/nfs/dbraw/zinc/59/34/73/644593473.db2.gz	RGONDABISLVORL-WDDQBVTESA-N	0	0	380.407	1.109	10	10		GDCERN
CCN(Cc1cc(Br)ccc1O)C(=O)[C@H]1C[C@@H](O)CN1C(C)=O	ZINC000189283932	530911269	/nfs/dbraw/zinc/91/12/69/530911269.db2.gz	BQXJWORWCUXSDB-ZIAGYGMSSA-N	0	0	385.258	1.485	10	10		GDCERN
COc1ccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1	ZINC000057711663	536695006	/nfs/dbraw/zinc/69/50/06/536695006.db2.gz	UWBBBPPIAIQGPV-UHFFFAOYSA-N	0	0	393.451	1.432	10	10		GDCERN
CSC1=NSC2=NC(=O)/C(=C/c3ccc(OS(C)(=O)=O)cc3)C(=N)N12	ZINC000096459386	644593413	/nfs/dbraw/zinc/59/34/13/644593413.db2.gz	YJCFJSTXLMJNMB-QMWDNBGHSA-N	0	0	396.475	1.965	10	10		GDCERN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)CC3	ZINC000005395989	560201594	/nfs/dbraw/zinc/20/15/94/560201594.db2.gz	FCGIQQFXNIJXMK-AOUSDQRYSA-N	0	0	384.384	1.482	10	10	in-vitro	GDCERN
CN(C)c1ccc(/C=c2/s/c(=C\C(=O)c3ccco3)[nH]c2=O)cc1[N+](=O)[O-]	ZINC000105631539	209244007	/nfs/dbraw/zinc/24/40/07/209244007.db2.gz	XFVPPKQFLYWPPB-IPPJXQLGSA-N	0	0	385.401	1.496	10	10		GDCERN
COC(=O)Cc1cc2c(c(O)c1C(=O)C[C@H](C)O)C(=O)c1c(O)cccc1C2=O	ZINC000004654741	560199095	/nfs/dbraw/zinc/19/90/95/560199095.db2.gz	PUVXBJLNMVCYJW-VIFPVBQESA-N	0	0	398.367	1.542	10	10	in-vitro	GDCERN
CN(C)c1ccc(CNS(=O)(=O)c2cc(Br)cnc2N)cc1	ZINC000020467719	210339180	/nfs/dbraw/zinc/33/91/80/210339180.db2.gz	ODJRLRQIZSDLTL-UHFFFAOYSA-N	0	0	385.287	1.971	10	10		GDCERN
COC(=O)[C@H]1c2cc3c(c(O)c2C(=O)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O	ZINC000004654739	560199081	/nfs/dbraw/zinc/19/90/81/560199081.db2.gz	NIJCZTKHKOATFT-IIBYNOLFSA-N	0	0	396.351	1.467	10	10	in-vitro	GDCERN
CCOC(=O)/C(=C\N(C)C)C1=NN(c2ccc(OC)cc2)C(=O)/C1=C\N(C)C	ZINC000070451170	570826743	/nfs/dbraw/zinc/82/67/43/570826743.db2.gz	DZUIXAVGAMROSB-MCOFMCJXSA-N	0	0	386.452	1.852	10	10		GDCERN
COC(=O)Cc1cc2c(c(O)c1C(=O)C[C@@H](C)O)C(=O)c1c(O)cccc1C2=O	ZINC000004654742	560199142	/nfs/dbraw/zinc/19/91/42/560199142.db2.gz	PUVXBJLNMVCYJW-SECBINFHSA-N	0	0	398.367	1.542	10	10	in-vitro	GDCERN