smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1snc(S(=O)(=O)/C(C#N)=N\[N-]c2ccc(C(F)(F)F)cc2)c1C#N	ZINC000015923985	204584538	/nfs/dbraw/zinc/58/45/38/204584538.db2.gz	VTHMKTWAVMZVPH-MTJSOVHGSA-N	-1	1	399.379	3.065	1	30		GGEFMM
C[C@@H]1CCC(N=Nc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153686	205035233	/nfs/dbraw/zinc/03/52/33/205035233.db2.gz	JECSSTJGRIXMNN-MFGCIEOTSA-N	-1	1	380.326	3.131	1	30		GGEFMM
COc1ccc2c(c1)C([O-])=C(C1=C(Cl)C(=O)c3ccccc3C1=O)C(=O)C2=O	ZINC000059829352	205180095	/nfs/dbraw/zinc/18/00/95/205180095.db2.gz	BVUMTUQJCBRNFY-UHFFFAOYSA-N	-1	1	394.766	3.458	1	30		GGEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@@](C)([C@H](O)CC=C(C)C)[C@H](C)O3	ZINC000006067116	560204864	/nfs/dbraw/zinc/20/48/64/560204864.db2.gz	HVPDKSONVUABMQ-ZNVLZIIHSA-N	-1	1	386.444	3.447	1	30	in-vitro	GGEFMM
O=C(/C=C/c1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NO	ZINC000100850438	208383363	/nfs/dbraw/zinc/38/33/63/208383363.db2.gz	PDIYZRMQLKPNAP-RMKNXTFCSA-N	-1	1	386.351	3.025	1	30		GGEFMM
C[C@H]1CCC(N=Nc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000101171245	208388335	/nfs/dbraw/zinc/38/83/35/208388335.db2.gz	MFGXELBBSOGAKT-BXZKHMCUSA-N	-1	1	381.219	3.419	1	30		GGEFMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)[C@H]([C@@H](C)O)N(C)C1=O	ZINC000101829277	208398934	/nfs/dbraw/zinc/39/89/34/208398934.db2.gz	OWLLKWVVYKECIA-KOUQPKEBSA-N	-1	1	387.520	3.410	1	30		GGEFMM
CC(=O)O[C@H]1C2=C(C(=O)C([O-])=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O	ZINC000095486299	291124664	/nfs/dbraw/zinc/12/46/64/291124664.db2.gz	PEMYQKCCIHCGME-XAPVIXHLSA-N	-1	1	390.476	3.042	1	30	biogenic,in-vitro	GGEFMM
C[C@H]1CCC(N=Nc2cccc(C(F)(F)F)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466482	210788915	/nfs/dbraw/zinc/78/89/15/210788915.db2.gz	NUJXFYUASPQEIU-HZJUAFKKSA-N	-1	1	380.326	3.131	1	30		GGEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@](C)(CC/C=C(\C)CO)[C@@H](C)O3	ZINC000006031776	560204542	/nfs/dbraw/zinc/20/45/42/560204542.db2.gz	CHECMYQEPPEBEW-AAPAKBRKSA-N	-1	1	386.444	3.449	1	30	in-vitro	GGEFMM
C[C@@]12C[C@H](OS(=O)(=O)[O-])C[C@H]1[C@@H]1CC[C@@H]3CC(=O)CC(=O)[C@]3(C)[C@H]1CC2	ZINC000012493791	571693920	/nfs/dbraw/zinc/69/39/20/571693920.db2.gz	AWUIWQRSWWITFQ-BWGYWEJQSA-N	-1	1	384.494	3.448	1	30	endogenous,in-man	GGEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@@](C)([C@H](O)CC=C(C)C)[C@@H](C)O3	ZINC000006031901	560204546	/nfs/dbraw/zinc/20/45/46/560204546.db2.gz	HVPDKSONVUABMQ-AVKZDSLQSA-N	-1	1	386.444	3.447	1	30	in-vitro	GGEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@](C)([C@H](O)CC=C(C)C)[C@@H](C)O3	ZINC000006031778	560204587	/nfs/dbraw/zinc/20/45/87/560204587.db2.gz	HVPDKSONVUABMQ-SIMDFCGZSA-N	-1	1	386.444	3.447	1	30	in-vitro	GGEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@](C)([C@H](O)CC=C(C)C)[C@H](C)O3	ZINC000006066986	560204838	/nfs/dbraw/zinc/20/48/38/560204838.db2.gz	HVPDKSONVUABMQ-OFERSUALSA-N	-1	1	386.444	3.447	1	30	in-vitro	GGEFMM
C[C@H]1CCC(=NNc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465881	205066039	/nfs/dbraw/zinc/06/60/39/205066039.db2.gz	IHQXBZZISKGVHI-CCLVPQBZSA-N	-1	1	381.219	3.419	1	30		GGEFMM
C[C@H]1CCC(N=Nc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040632481	205067379	/nfs/dbraw/zinc/06/73/79/205067379.db2.gz	MFGXELBBSOGAKT-CCLVPQBZSA-N	-1	1	381.219	3.419	1	30		GGEFMM
CCc1cccc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)c1	ZINC000045339545	205096367	/nfs/dbraw/zinc/09/63/67/205096367.db2.gz	CDARLLLKPJHKBU-UHFFFAOYSA-N	-1	1	390.284	3.183	1	30	in-vitro	GGEFMM
CCc1cccc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)c1	ZINC000045339545	205096372	/nfs/dbraw/zinc/09/63/72/205096372.db2.gz	CDARLLLKPJHKBU-UHFFFAOYSA-N	-1	1	390.284	3.183	1	30	in-vitro	GGEFMM
ON=C1CCc2cc(-c3nc(CN4CCOCC4)[nH]c3-c3ccncc3)ccc21	ZINC000040918516	205075449	/nfs/dbraw/zinc/07/54/49/205075449.db2.gz	DWFBOJKMUCONPK-LGUFXXKBSA-N	-1	1	389.459	3.095	1	30		GGEFMM
COc1ccc(NC2=C(Cl)C(=O)c3[n-]c(-c4ccccn4)nc3C2=O)cc1	ZINC000026150957	207310797	/nfs/dbraw/zinc/31/07/97/207310797.db2.gz	APDOSTGCDGSEDY-UHFFFAOYSA-N	-1	1	380.791	3.422	1	30		GGEFMM
CCCCS(=O)(=O)[N-]C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2	ZINC000028565296	207344267	/nfs/dbraw/zinc/34/42/67/207344267.db2.gz	GJIVBQZMGXPSHL-UHFFFAOYSA-N	-1	1	388.511	3.259	1	30		GGEFMM
CCCCS(=O)(=O)N=C([O-])Nc1sc2c(c1C(=O)OCC)CCCC2	ZINC000028565296	207344271	/nfs/dbraw/zinc/34/42/71/207344271.db2.gz	GJIVBQZMGXPSHL-UHFFFAOYSA-N	-1	1	388.511	3.259	1	30		GGEFMM
CCOc1c2cc(OC)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[n-]n1	ZINC000028770104	207348279	/nfs/dbraw/zinc/34/82/79/207348279.db2.gz	AHVDOZRFBYRTKI-UHFFFAOYSA-N	-1	1	378.392	3.187	1	30		GGEFMM
CC(C)(C)O/N=C(\c1cc(Br)c(F)cc1O)c1c([O-])ccc[n+]1[O-]	ZINC000029402293	207361647	/nfs/dbraw/zinc/36/16/47/207361647.db2.gz	GAKCGCUQRWNQDR-XMHGGMMESA-N	-1	1	399.216	3.200	1	30		GGEFMM
C[C@H]1CCC(=NNc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761274	208380377	/nfs/dbraw/zinc/38/03/77/208380377.db2.gz	IHQXBZZISKGVHI-BXZKHMCUSA-N	-1	1	381.219	3.419	1	30		GGEFMM
O=C([O-])c1ccc2c(c1)N/C(=C1\C(=O)Nc3c1cccc3Br)C2=O	ZINC000101658912	208394763	/nfs/dbraw/zinc/39/47/63/208394763.db2.gz	VTECSBXIMQZMQA-OWBHPGMISA-N	-1	1	385.173	3.119	1	30		GGEFMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)[C@H]([C@H](C)O)N(C)C1=O	ZINC000101829289	208398619	/nfs/dbraw/zinc/39/86/19/208398619.db2.gz	OWLLKWVVYKECIA-NBKBZDBKSA-N	-1	1	387.520	3.410	1	30		GGEFMM
C/C=C/[C@@H]1C(C)=C[C@@H]2CC[C@@H](C)C[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@@H](CO)N(C)C1=O	ZINC000101834759	208399525	/nfs/dbraw/zinc/39/95/25/208399525.db2.gz	JKLSVNLLSFWULH-CFIQXEJASA-N	-1	1	387.520	3.411	1	30		GGEFMM
C/C=C/[C@@H]1C(C)=C[C@@H]2CC[C@@H](C)C[C@@H]2[C@]1(C)C([O-])=C1C(=O)[C@@H](CO)N(C)C1=O	ZINC000101834759	208399532	/nfs/dbraw/zinc/39/95/32/208399532.db2.gz	JKLSVNLLSFWULH-CFIQXEJASA-N	-1	1	387.520	3.411	1	30		GGEFMM
C=CCNC(=S)Nc1ccc([N-]S(C)(=O)=O)c(Oc2ccccc2)c1	ZINC000042921102	209095755	/nfs/dbraw/zinc/09/57/55/209095755.db2.gz	VMHGSTCCYOPKNX-UHFFFAOYSA-N	-1	1	377.491	3.323	1	30		GGEFMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)[C@@H]([C@H](C)O)N(C)C1=O	ZINC000101829295	211405486	/nfs/dbraw/zinc/40/54/86/211405486.db2.gz	OWLLKWVVYKECIA-SPJZPKJUSA-N	-1	1	387.520	3.410	1	30		GGEFMM
C[C@@H]1CCC(N=Nc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000101171235	211396112	/nfs/dbraw/zinc/39/61/12/211396112.db2.gz	MFGXELBBSOGAKT-VYWIYRJKSA-N	-1	1	381.219	3.419	1	30		GGEFMM
C[C@@H]1CCC(=NNc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761264	211391476	/nfs/dbraw/zinc/39/14/76/211391476.db2.gz	IHQXBZZISKGVHI-VYWIYRJKSA-N	-1	1	381.219	3.419	1	30		GGEFMM
O=C(C=Cc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1)c1ccc(F)cc1	ZINC000084733813	211174745	/nfs/dbraw/zinc/17/47/45/211174745.db2.gz	IFGPJOCZQHBGKS-BJMVGYQFSA-N	-1	1	380.400	3.476	1	30		GGEFMM
O=C(C=Cc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1)c1ccc(F)cc1	ZINC000084733813	211174750	/nfs/dbraw/zinc/17/47/50/211174750.db2.gz	IFGPJOCZQHBGKS-BJMVGYQFSA-N	-1	1	380.400	3.476	1	30		GGEFMM
O=C(C=Cc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)c1ccc(F)cc1	ZINC000084733813	211174753	/nfs/dbraw/zinc/17/47/53/211174753.db2.gz	IFGPJOCZQHBGKS-BJMVGYQFSA-N	-1	1	380.400	3.476	1	30		GGEFMM
CC(C)(CNC(=O)c1ccccc1O)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000073198075	211125778	/nfs/dbraw/zinc/12/57/78/211125778.db2.gz	FJGRCAJVHMWTCH-UHFFFAOYSA-N	-1	1	379.412	3.430	1	30		GGEFMM
C[C@@]12C[C@H](OS(=O)(=O)[O-])C[C@H]1[C@@H]1CC[C@H]3CC(=O)CC(=O)[C@]3(C)[C@H]1CC2	ZINC000118913661	571843816	/nfs/dbraw/zinc/84/38/16/571843816.db2.gz	AWUIWQRSWWITFQ-FALLLSTISA-N	-1	1	384.494	3.448	1	30	endogenous,in-man	GGEFMM
O=C(/C=C/C#Cc1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1)NO	ZINC000013604343	212097802	/nfs/dbraw/zinc/09/78/02/212097802.db2.gz	GZXWGEYOOXXBCB-NYYWCZLTSA-N	-1	1	392.436	3.054	1	30		GGEFMM
N#Cc1ncc2nc1OCCCCCOc1cc([O-])c(Cl)cc1NC(=O)N2	ZINC000014958175	221321054	/nfs/dbraw/zinc/32/10/54/221321054.db2.gz	XDVWOQYVVUDERA-UHFFFAOYSA-N	-1	1	389.799	3.293	1	30		GGEFMM
O=C(C=Cc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1)c1ccccc1F	ZINC000084597548	222317984	/nfs/dbraw/zinc/31/79/84/222317984.db2.gz	DTPFSAUWANRKQW-MDZDMXLPSA-N	-1	1	380.400	3.476	1	30		GGEFMM
O=C(C=Cc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1)c1ccccc1F	ZINC000084597548	222317987	/nfs/dbraw/zinc/31/79/87/222317987.db2.gz	DTPFSAUWANRKQW-MDZDMXLPSA-N	-1	1	380.400	3.476	1	30		GGEFMM
O=C(C=Cc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)c1ccccc1F	ZINC000084597548	222317991	/nfs/dbraw/zinc/31/79/91/222317991.db2.gz	DTPFSAUWANRKQW-MDZDMXLPSA-N	-1	1	380.400	3.476	1	30		GGEFMM