smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2Cl)c(C)c1	ZINC000012652291	195076828	/nfs/dbraw/zinc/07/68/28/195076828.db2.gz	CCONMAXCCIJBOY-YDZHTSKRSA-N	0	2	458.927	5.112	10	30		JKEELN
CCc1nnc(NS(=O)(=O)c2ccc(/N=C3\c4ccccc4C(=O)[C@@H]3c3ccccc3)cc2)s1	ZINC000016667103	522778841	/nfs/dbraw/zinc/77/88/41/522778841.db2.gz	WOMJYJHVPFAEEX-NJGKLKBPSA-N	0	2	488.594	5.002	10	30		JKEELN
O=C(CC1S/C(=N/c2ccc(SC(F)F)cc2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000003295830	527143509	/nfs/dbraw/zinc/14/35/09/527143509.db2.gz	SFLAFSMPQZIGGF-UFGLDMCJSA-N	0	2	492.529	5.032	10	30		JKEELN
O=C(C[C@@H]1S/C(=N/c2ccc(SC(F)F)cc2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000003295830	527143523	/nfs/dbraw/zinc/14/35/23/527143523.db2.gz	SFLAFSMPQZIGGF-UFGLDMCJSA-N	0	2	492.529	5.032	10	30		JKEELN
O=[N+]([O-])c1ccc(NN=Cc2cc(Br)c(O)c(Br)c2)c(C(F)(F)F)c1	ZINC000020436436	527358446	/nfs/dbraw/zinc/35/84/46/527358446.db2.gz	HRGILQFLKOBCHV-CGOBSMCZSA-N	0	2	483.038	5.290	10	30		JKEELN
C=C1CC[C@@]2(C)C[C@@]2(C)[C@H]2[C@H]1CC[C@]2(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O	ZINC000098214456	569750948	/nfs/dbraw/zinc/75/09/48/569750948.db2.gz	XELFFJRYLFQFHL-MUJRNOLZSA-N	0	2	454.607	6.357	10	30		JKEELN
Oc1c(Cl)cc(Cl)cc1/C=N/[C@@H]1CCCC[C@@H]1/N=C/c1cc(Cl)cc(Cl)c1O	ZINC000018036335	526323804	/nfs/dbraw/zinc/32/38/04/526323804.db2.gz	HRSBPQZCDSPHDC-INADVXLTSA-N	0	2	460.188	6.561	10	30		JKEELN
CCc1nnc(NS(=O)(=O)c2ccc(/N=C3\c4ccccc4C(=O)[C@H]3c3ccccc3)cc2)s1	ZINC000001196148	553931061	/nfs/dbraw/zinc/93/10/61/553931061.db2.gz	WOMJYJHVPFAEEX-WWCBRRATSA-N	0	2	488.594	5.002	10	30		JKEELN
C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C	ZINC000031998249	556412566	/nfs/dbraw/zinc/41/25/66/556412566.db2.gz	IEWHEHWXBLPFER-HUCVFKCKSA-N	0	2	454.607	6.213	10	30	biogenic	JKEELN
Cc1ccccc1/N=C1\SC(CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1	ZINC000018246118	563014628	/nfs/dbraw/zinc/01/46/28/563014628.db2.gz	CCKTYTPEQBNMIC-PGWWVJEZSA-N	0	2	480.593	5.704	10	30		JKEELN
Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1	ZINC000018246118	563014630	/nfs/dbraw/zinc/01/46/30/563014630.db2.gz	CCKTYTPEQBNMIC-PGWWVJEZSA-N	0	2	480.593	5.704	10	30		JKEELN
Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1c(C#N)sc2c1CCCC2	ZINC000059396330	195398473	/nfs/dbraw/zinc/39/84/73/195398473.db2.gz	ZUWNMHCFJSNHIQ-BKUYFWCQSA-N	0	2	498.608	5.189	10	30		JKEELN
CCOC(=O)/C(=N/[O-])c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)[nH+]1	ZINC000016682077	520395753	/nfs/dbraw/zinc/39/57/53/520395753.db2.gz	KKFBLNMRJSAFAA-BYNJWEBRSA-N	0	2	457.555	5.289	10	30		JKEELN
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C	ZINC000230093998	574420353	/nfs/dbraw/zinc/42/03/53/574420353.db2.gz	IEWHEHWXBLPFER-ZOTLIJQESA-N	0	2	454.607	6.213	10	30	endogenous,in-man	JKEELN
Nc1c2ccccc2c(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F	ZINC000008685735	562952602	/nfs/dbraw/zinc/95/26/02/562952602.db2.gz	IFGCOSAMEBUJDO-UHFFFAOYSA-N	0	2	475.229	5.046	10	30		JKEELN
Cc1ccccc1/N=C1\SC(CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1	ZINC000018246115	563014619	/nfs/dbraw/zinc/01/46/19/563014619.db2.gz	CCKTYTPEQBNMIC-FZWCJVCJSA-N	0	2	480.593	5.704	10	30		JKEELN
Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1	ZINC000018246115	563014622	/nfs/dbraw/zinc/01/46/22/563014622.db2.gz	CCKTYTPEQBNMIC-FZWCJVCJSA-N	0	2	480.593	5.704	10	30		JKEELN
Cc1cc(C)c(NC(=O)CC2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)c1	ZINC000100113889	569753165	/nfs/dbraw/zinc/75/31/65/569753165.db2.gz	VKLZPPZYCZXCGG-TXYDOONASA-N	0	2	457.599	5.772	10	30		JKEELN
Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)c1	ZINC000100113889	569753166	/nfs/dbraw/zinc/75/31/66/569753166.db2.gz	VKLZPPZYCZXCGG-TXYDOONASA-N	0	2	457.599	5.772	10	30		JKEELN
Cc1cc(C)c(NC(=O)CC2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)c1	ZINC000100113894	569753180	/nfs/dbraw/zinc/75/31/80/569753180.db2.gz	VKLZPPZYCZXCGG-FPDKYURTSA-N	0	2	457.599	5.772	10	30		JKEELN
Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)c1	ZINC000100113894	569753181	/nfs/dbraw/zinc/75/31/81/569753181.db2.gz	VKLZPPZYCZXCGG-FPDKYURTSA-N	0	2	457.599	5.772	10	30		JKEELN
CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1	ZINC000033343262	519033361	/nfs/dbraw/zinc/03/33/61/519033361.db2.gz	BLGBHHBSHMIPLN-XYGWBWBKSA-N	0	2	479.536	5.941	10	30		JKEELN
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCCc3ccccc32)c(C)c1	ZINC000033042785	525299648	/nfs/dbraw/zinc/29/96/48/525299648.db2.gz	WOWRUVBKJRCORP-LVWGJNHUSA-N	0	2	464.547	5.165	10	30		JKEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccco2)cc1	ZINC000018118166	563014571	/nfs/dbraw/zinc/01/45/71/563014571.db2.gz	RVLSHSCGASENCK-UOODYVSWSA-N	0	2	469.950	5.102	10	30		JKEELN
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccco2)cc1	ZINC000018118166	563014572	/nfs/dbraw/zinc/01/45/72/563014572.db2.gz	RVLSHSCGASENCK-UOODYVSWSA-N	0	2	469.950	5.102	10	30		JKEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccco2)cc1	ZINC000018207981	563014607	/nfs/dbraw/zinc/01/46/07/563014607.db2.gz	RVLSHSCGASENCK-HZYJKNPPSA-N	0	2	469.950	5.102	10	30		JKEELN
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccco2)cc1	ZINC000018207981	563014609	/nfs/dbraw/zinc/01/46/09/563014609.db2.gz	RVLSHSCGASENCK-HZYJKNPPSA-N	0	2	469.950	5.102	10	30		JKEELN
C=C1CC[C@H]2[C@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	ZINC000096023724	569731907	/nfs/dbraw/zinc/73/19/07/569731907.db2.gz	NSFVENNIBGTQJE-XRXODSDBSA-N	0	2	474.597	6.415	10	30	biogenic	JKEELN
O=[N+]([O-])c1ccc(NN=Cc2c(Cl)cccc2Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1	ZINC000009373160	527357888	/nfs/dbraw/zinc/35/78/88/527357888.db2.gz	LWCVYRWUUGUXBN-FOKLQQMPSA-N	0	2	499.763	5.802	10	30		JKEELN
O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c1O	ZINC000001947780	554006013	/nfs/dbraw/zinc/00/60/13/554006013.db2.gz	YMCNBPHHUGOEJP-LQKURTRISA-N	0	2	465.465	6.156	10	30		JKEELN
C=C1CC[C@@H]([C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	ZINC000031494942	574414020	/nfs/dbraw/zinc/41/40/20/574414020.db2.gz	OOAOETHJYYAVCC-SMYUTWQPSA-N	0	2	472.622	5.718	10	30	endogenous,in-man	JKEELN
C=C1CC[C@@H]2[C@@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	ZINC000169423391	290675920	/nfs/dbraw/zinc/67/59/20/290675920.db2.gz	NSFVENNIBGTQJE-RVUBIHFESA-N	0	2	474.597	6.415	10	30	biogenic	JKEELN
Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1	ZINC000003114227	194227603	/nfs/dbraw/zinc/22/76/03/194227603.db2.gz	FQTAAXJRBCXMCC-JQAMDZJQSA-N	0	2	474.275	6.922	10	30		JKEELN
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2C(F)(F)F)c(C)c1	ZINC000012653780	195077415	/nfs/dbraw/zinc/07/74/15/195077415.db2.gz	MIOSMPUVFGLKQM-LGJNPRDNSA-N	0	2	492.479	5.477	10	30		JKEELN
CCCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(OCC)cc1	ZINC000033349377	521698341	/nfs/dbraw/zinc/69/83/41/521698341.db2.gz	FSXYPVNUOJXXSE-UQACLUTFSA-N	0	2	451.375	6.112	10	30		JKEELN
C=C1CC[C@@]2(C)C[C@@]2(C)[C@H]2[C@H]1CC[C@]2(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O	ZINC000098214455	569750981	/nfs/dbraw/zinc/75/09/81/569750981.db2.gz	XELFFJRYLFQFHL-KPIUDDHLSA-N	0	2	454.607	6.357	10	30		JKEELN
O=C(CC1S/C(=N/c2ccc(SC(F)F)cc2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000003295835	527184567	/nfs/dbraw/zinc/18/45/67/527184567.db2.gz	SFLAFSMPQZIGGF-SZTNPAGBSA-N	0	2	492.529	5.032	10	30		JKEELN
O=C(C[C@H]1S/C(=N/c2ccc(SC(F)F)cc2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000003295835	527184571	/nfs/dbraw/zinc/18/45/71/527184571.db2.gz	SFLAFSMPQZIGGF-SZTNPAGBSA-N	0	2	492.529	5.032	10	30		JKEELN
C=C1CC[C@@H]([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	ZINC000031494940	556397848	/nfs/dbraw/zinc/39/78/48/556397848.db2.gz	OOAOETHJYYAVCC-GNLPDQNGSA-N	0	2	472.622	5.718	10	30	endogenous,in-man	JKEELN
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1oc(-c1ccc(O)cc1O)c(O)c2=O	ZINC000033832707	560088238	/nfs/dbraw/zinc/08/82/38/560088238.db2.gz	KNDDWJXDRIODRW-HNNXBMFYSA-N	0	2	452.503	5.382	10	30	biogenic,in-vitro	JKEELN
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1oc(-c1ccc(O)cc1O)c(O)c2=O	ZINC000033832708	560088272	/nfs/dbraw/zinc/08/82/72/560088272.db2.gz	KNDDWJXDRIODRW-OAHLLOKOSA-N	0	2	452.503	5.382	10	30	biogenic,in-vitro	JKEELN
C=C1CC[C@H]2[C@@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	ZINC000096023721	569731871	/nfs/dbraw/zinc/73/18/71/569731871.db2.gz	NSFVENNIBGTQJE-LSRGYDJBSA-N	0	2	474.597	6.415	10	30	biogenic	JKEELN