smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1cn[nH]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1O	ZINC000009083047	571219621	/nfs/dbraw/zinc/21/96/21/571219621.db2.gz	VYXNJRLHUCAYRH-JLZUIIAYSA-N	-1	2	422.058	2.119	50	30		HEEALM
O=C([O-])CCCCCNC(=O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	ZINC000004537286	558657179	/nfs/dbraw/zinc/65/71/79/558657179.db2.gz	NWGVOCUUSFLWRT-UKDJSLRFSA-N	-1	2	416.503	2.425	50	30		HEEALM
O=C([O-])CCCCCNC(=O)CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	ZINC000004537286	558657181	/nfs/dbraw/zinc/65/71/81/558657181.db2.gz	NWGVOCUUSFLWRT-UKDJSLRFSA-N	-1	2	416.503	2.425	50	30		HEEALM
Cc1n[n-]c(N/N=C/c2cc(Br)c(O)c(Br)c2)nc1=O	ZINC000016696097	558801208	/nfs/dbraw/zinc/80/12/08/558801208.db2.gz	ZOPWSQAEUOGBNM-LNKIKWGQSA-N	-1	2	403.034	2.150	50	30		HEEALM
C=C(C)C[NH+]1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036370069	518604290	/nfs/dbraw/zinc/60/42/90/518604290.db2.gz	GDWBQPZDPJHWJQ-OAQYLSRUSA-N	-1	2	415.490	2.444	50	30	biogenic	HEEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\N=C\c3cccs3)NC2=O)cc1	ZINC000004980170	557620063	/nfs/dbraw/zinc/62/00/63/557620063.db2.gz	CISFWUCVEZZPFC-AGZSBTIMSA-N	-1	2	402.457	2.397	50	30		HEEALM
O=C([O-])c1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccs3)NC2=O)cc1	ZINC000004980170	557620067	/nfs/dbraw/zinc/62/00/67/557620067.db2.gz	CISFWUCVEZZPFC-AGZSBTIMSA-N	-1	2	402.457	2.397	50	30		HEEALM
C=C(C)C[NH+]1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036370068	518607343	/nfs/dbraw/zinc/60/73/43/518607343.db2.gz	GDWBQPZDPJHWJQ-NRFANRHFSA-N	-1	2	415.490	2.444	50	30	biogenic	HEEALM
CN(CCN(C)/N=C/c1cc([N+](=O)[O-])ccc1O)/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000002897286	557424359	/nfs/dbraw/zinc/42/43/59/557424359.db2.gz	GVHMUQBQOFUZJN-AYKLPDECSA-N	-1	2	416.394	2.146	50	30		HEEALM
O=C1C(N=Nc2cccc3c(=O)[nH][n-]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1	ZINC000252618411	559278457	/nfs/dbraw/zinc/27/84/57/559278457.db2.gz	LGAUPFRHNGMZDU-UHFFFAOYSA-N	-1	2	424.420	2.435	50	30		HEEALM
N#CCCN1CCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000085593024	560751602	/nfs/dbraw/zinc/75/16/02/560751602.db2.gz	VTFDPIQBTWOXKG-UHFFFAOYSA-N	-1	2	420.516	2.283	50	30		HEEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\N=C\c3cccs3)NC2=O)cc1	ZINC000004980169	557620128	/nfs/dbraw/zinc/62/01/28/557620128.db2.gz	CISFWUCVEZZPFC-VVSAQIQQSA-N	-1	2	402.457	2.397	50	30		HEEALM
O=C([O-])c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccs3)NC2=O)cc1	ZINC000004980169	557620130	/nfs/dbraw/zinc/62/01/30/557620130.db2.gz	CISFWUCVEZZPFC-VVSAQIQQSA-N	-1	2	402.457	2.397	50	30		HEEALM
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000002990970	560732593	/nfs/dbraw/zinc/73/25/93/560732593.db2.gz	DCURZTPFMQQOQP-LFIBNONCSA-N	-1	2	420.377	2.072	50	30		HEEALM
O=C([O-])CCCCCNC(=O)C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	ZINC000006529038	569063248	/nfs/dbraw/zinc/06/32/48/569063248.db2.gz	NWGVOCUUSFLWRT-JJMZIDGTSA-N	-1	2	416.503	2.425	50	30		HEEALM
O=C([O-])CCCCCNC(=O)CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	ZINC000006529038	569063249	/nfs/dbraw/zinc/06/32/49/569063249.db2.gz	NWGVOCUUSFLWRT-JJMZIDGTSA-N	-1	2	416.503	2.425	50	30		HEEALM
O=C1C(N=Nc2cccc3c(=O)[nH][n-]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1	ZINC000008398049	557786355	/nfs/dbraw/zinc/78/63/55/557786355.db2.gz	LGAUPFRHNGMZDU-QQTULTPQSA-N	-1	2	424.420	2.435	50	30		HEEALM
C=C(C)C[NH+]1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036358156	518606502	/nfs/dbraw/zinc/60/65/02/518606502.db2.gz	DJHOLLANLZEQGN-FQEVSTJZSA-N	-1	2	401.463	2.054	50	30		HEEALM
C=C(C)C[NH+]1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036358157	518605062	/nfs/dbraw/zinc/60/50/62/518605062.db2.gz	DJHOLLANLZEQGN-HXUWFJFHSA-N	-1	2	401.463	2.054	50	30		HEEALM