smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000004214612	552449793	/nfs/dbraw/zinc/44/97/93/552449793.db2.gz	ZOCKGBMQLCSHFP-PIXAVGEUSA-N	-2	3	723.650	2.462	40	10	world	KECBHL
O=C([O-])c1cc(O)c(O)c(OC(=O)c2cc(O)c([O-])c(O)c2CNc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)c1	ZINC000004522861	552462650	/nfs/dbraw/zinc/46/26/50/552462650.db2.gz	AIBIWCKHWTUBPW-UHFFFAOYSA-N	-4	3	637.553	2.391	40	10		KECBHL
COC(=O)c1c(C)ccc2c([O-])c3c(cc21)C(=O)c1c2c(cc([O-])c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@H](O)[C@H](N(C)C)[C@@H]1O	ZINC000004897156	552489088	/nfs/dbraw/zinc/48/90/88/552489088.db2.gz	OBRZWGUUEBAZNK-PLMPJQJCSA-N	-2	3	563.559	2.127	40	10	in-vitro	KECBHL
COC(=O)c1c(C)ccc2c([O-])c3c(cc21)C(=O)c1c2c(cc([O-])c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@@H]1O	ZINC000004897157	552489113	/nfs/dbraw/zinc/48/91/13/552489113.db2.gz	OBRZWGUUEBAZNK-OBEFGQGQSA-N	-2	3	563.559	2.127	40	10	in-vitro	KECBHL
C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)c2ccc(C[C@@](C)(O)CC(=O)[O-])c([O-])c2C3=O)C[C@H]2O[C@H]3CC(=O)[C@H](C)O[C@H]3O[C@H]12	ZINC000005567878	552505121	/nfs/dbraw/zinc/50/51/21/552505121.db2.gz	LOVVVDDAKZKPHZ-JVQTYOSKSA-N	-3	3	596.585	2.348	40	10	biogenic,in-vitro	KECBHL
CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000011616851	553339846	/nfs/dbraw/zinc/33/98/46/553339846.db2.gz	ZOCKGBMQLCSHFP-MNYSTUOMSA-N	-2	3	723.650	2.462	40	10		KECBHL
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000042490720	554296514	/nfs/dbraw/zinc/29/65/14/554296514.db2.gz	ZOCKGBMQLCSHFP-PWSBMEFHSA-N	-2	3	723.650	2.462	40	10		KECBHL
CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000042490722	554296496	/nfs/dbraw/zinc/29/64/96/554296496.db2.gz	ZOCKGBMQLCSHFP-XXJLDNAGSA-N	-2	3	723.650	2.462	40	10		KECBHL
CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000042490724	554296440	/nfs/dbraw/zinc/29/64/40/554296440.db2.gz	ZOCKGBMQLCSHFP-PKPHHTRRSA-N	-2	3	723.650	2.462	40	10		KECBHL
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049783788	554326268	/nfs/dbraw/zinc/32/62/68/554326268.db2.gz	ZOCKGBMQLCSHFP-KQRAQHLDSA-N	-2	3	723.650	2.462	40	10	fda	KECBHL
CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(S(=O)(=O)[O-])ccc1[O-])C(S(=O)(=O)[O-])=C2	ZINC000100069847	554200613	/nfs/dbraw/zinc/20/06/13/554200613.db2.gz	MCSWYFKMEBKICZ-MRCUWXFGSA-N	-4	3	561.528	2.365	40	10		KECBHL
CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(S(=O)(=O)[O-])ccc1[O-])C(S(=O)(=O)[O-])=C2	ZINC000100069849	554200577	/nfs/dbraw/zinc/20/05/77/554200577.db2.gz	MCSWYFKMEBKICZ-QZQOTICOSA-N	-4	3	561.528	2.365	40	10		KECBHL
O=c1[n-]c(=S)n(-c2ccc(Cl)cc2)c([O-])c1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O	ZINC000103851236	571364806	/nfs/dbraw/zinc/36/48/06/571364806.db2.gz	RPMGTGRTNCDAMP-AUWXEVLLSA-N	-3	3	502.936	2.217	40	10		KECBHL
O=c1[n-]c(=S)n(-c2ccc(Cl)cc2)c([O-])c1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O	ZINC000103851243	571364798	/nfs/dbraw/zinc/36/47/98/571364798.db2.gz	RPMGTGRTNCDAMP-OQZOHAQUSA-N	-3	3	502.936	2.217	40	10		KECBHL
CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(S(=O)(=O)[O-])ccc1[O-])C(S(=O)(=O)[O-])=C2	ZINC000254713612	572303316	/nfs/dbraw/zinc/30/33/16/572303316.db2.gz	MCSWYFKMEBKICZ-UHFFFAOYSA-N	-4	3	561.528	2.365	40	10		KECBHL
Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3c([O-])n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)ccc1Br	ZINC000408752234	1066390307	/nfs/dbraw/zinc/39/03/07/1066390307.db2.gz	CKFSLCPAEXHIMW-IPJDOKCGSA-N	-3	3	527.356	2.331	40	10		KECBHL
Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3c([O-])n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)ccc1Br	ZINC000408752236	1066389707	/nfs/dbraw/zinc/38/97/07/1066389707.db2.gz	CKFSLCPAEXHIMW-YVGNARHYSA-N	-3	3	527.356	2.331	40	10		KECBHL
CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3c([O-])n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)c1	ZINC000408852526	1066208478	/nfs/dbraw/zinc/20/84/78/1066208478.db2.gz	HAMSDSMSOXLRNK-HJUDDPQBSA-N	-3	3	522.539	2.057	40	10		KECBHL
CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3c([O-])n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)c1	ZINC000408852527	1066391406	/nfs/dbraw/zinc/39/14/06/1066391406.db2.gz	HAMSDSMSOXLRNK-MAUBAPBLSA-N	-3	3	522.539	2.057	40	10		KECBHL