smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1CCC([O-])=C1c1ccc(S(=O)(=O)[O-])cc1	ZINC000035686403	172354240	/nfs/dbraw/zinc/35/42/40/172354240.db2.gz	MPOJLXNOBSSHKQ-UHFFFAOYSA-N	-2	1	254.263	0.949	40	0		CCABML
COc1ccccc1[C@H](Nn1cnnc1)P(=O)([O-])[O-]	ZINC000016228408	388788874	/nfs/dbraw/zinc/78/88/74/388788874.db2.gz	HVQRKJPNMBTUKI-SNVBAGLBSA-N	-2	1	284.212	0.707	40	0		CCABML
Cc1nc2[n-]c(SCCC(=O)[O-])nc2c(=O)[nH]1	ZINC000001666493	347959932	/nfs/dbraw/zinc/95/99/32/347959932.db2.gz	BJKHNKZTLXMCMV-UHFFFAOYSA-N	-2	1	254.271	0.521	40	0		CCABML
O=C([O-])c1cnc(NS(=O)(=O)c2ccccc2)[n-]c1=O	ZINC000217384006	351947673	/nfs/dbraw/zinc/94/76/73/351947673.db2.gz	URJBLGSOHDHAMP-UHFFFAOYSA-N	-2	1	295.276	0.269	40	0		CCABML
Cc1nc2[n-]c(C(=O)[O-])nn2c(=O)c1Br	ZINC000033470119	348146683	/nfs/dbraw/zinc/14/66/83/348146683.db2.gz	OWQDZXWWTKRHHC-UHFFFAOYSA-N	-2	1	273.046	0.599	40	0		CCABML
Cc1cc(=O)[n-]c([C@@H]2CN(C(=O)CCC(=O)[O-])CCO2)n1	ZINC000257239889	190017892	/nfs/dbraw/zinc/01/78/92/190017892.db2.gz	HRGFRVKLPUJLGY-VIFPVBQESA-N	-2	1	295.295	0.255	40	0		CCABML
COc1ccccc1[C@@H](Nn1cnnc1)P(=O)([O-])[O-]	ZINC000016228406	348044847	/nfs/dbraw/zinc/04/48/47/348044847.db2.gz	HVQRKJPNMBTUKI-JTQLQIEISA-N	-2	1	284.212	0.707	40	0		CCABML
Nc1cc(=O)[n-]c(COc2ccc(C(=O)[O-])cc2)n1	ZINC000226105874	352020041	/nfs/dbraw/zinc/02/00/41/352020041.db2.gz	RAPXVAVYCQIJJP-UHFFFAOYSA-N	-2	1	261.237	0.629	40	0		CCABML
O=C([O-])COc1cccc(C=C2NC(=S)[N-]C2=O)c1	ZINC000015011907	348037696	/nfs/dbraw/zinc/03/76/96/348037696.db2.gz	MGHWMLVJWLJMTL-WEVVVXLNSA-N	-2	1	278.289	0.907	40	0		CCABML
COC(=O)C1=C([O-])c2ccccc2S(=O)(=O)[N-]1	ZINC000100046631	290926606	/nfs/dbraw/zinc/92/66/06/290926606.db2.gz	GEUURTZIEGFZAG-UHFFFAOYSA-N	-2	1	255.251	0.378	40	0	in-vitro	CCABML
O=C([O-])C[C@H](CSC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000001608521	304081516	/nfs/dbraw/zinc/08/15/16/304081516.db2.gz	ZCARDBJHSMTFCZ-SCSAIBSYSA-N	-3	1	258.188	0.030	40	0		CCABML
O=C([O-])CC[C@@H](Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000017302618	348053531	/nfs/dbraw/zinc/05/35/31/348053531.db2.gz	MQCBXFWKGZZBMI-RXMQYKEDSA-N	-2	1	265.229	0.083	40	0		CCABML
C[C@@H](Oc1ccc(/C=C2\NC(=S)[N-]C2=O)cc1)C(=O)[O-]	ZINC000002968907	347975801	/nfs/dbraw/zinc/97/58/01/347975801.db2.gz	MYZDUUGKTUGUIA-LWYMYGMPSA-N	-2	1	292.316	0.884	40	0		CCABML
COc1ccccc1OCc1ncc(CC(=O)[O-])c(=O)[n-]1	ZINC000049468625	388920891	/nfs/dbraw/zinc/92/08/91/388920891.db2.gz	FDVDICWDQLGTPC-UHFFFAOYSA-N	-2	1	290.275	0.985	40	0		CCABML
O=C([O-])CC[C@H](Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001676920	347959413	/nfs/dbraw/zinc/95/94/13/347959413.db2.gz	MQCBXFWKGZZBMI-YFKPBYRVSA-N	-2	1	265.229	0.083	40	0		CCABML
C/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CO	ZINC000008436838	170336515	/nfs/dbraw/zinc/33/65/15/170336515.db2.gz	MDSIZRKJVDMQOQ-GORDUTHDSA-N	-2	1	262.091	0.151	40	0	in-vitro,metabolite	CCABML
C/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)CO	ZINC000008436838	170336516	/nfs/dbraw/zinc/33/65/16/170336516.db2.gz	MDSIZRKJVDMQOQ-GORDUTHDSA-N	-2	1	262.091	0.151	40	0	in-vitro,metabolite	CCABML
O=P([O-])([O-])[C@@H](Nn1cnnc1)c1ccccc1	ZINC000016477577	348048004	/nfs/dbraw/zinc/04/80/04/348048004.db2.gz	UQHHGWUZANIPIE-SECBINFHSA-N	-2	1	254.186	0.698	40	0		CCABML
CCCC1(CCCCC(=O)[O-])C(=O)[N-]C(=O)NC1=O	ZINC000005501799	348001111	/nfs/dbraw/zinc/00/11/11/348001111.db2.gz	QUDBCBWQALGVOX-UHFFFAOYSA-N	-2	1	270.285	0.784	40	0		CCABML
CC(=O)N[C@@H](Cc1cc(F)c([O-])c(F)c1)C(=O)[O-]	ZINC000016696795	348050109	/nfs/dbraw/zinc/05/01/09/348050109.db2.gz	LNZJNDLZUUXQJF-VIFPVBQESA-N	-2	1	259.208	0.802	40	0		CCABML
Cc1cc(=O)n(-c2cccc(S(=O)(=O)[O-])c2)[n-]1	ZINC000026893045	301066386	/nfs/dbraw/zinc/06/63/86/301066386.db2.gz	FHXUYFKYRBLZJU-UHFFFAOYSA-N	-2	1	254.267	0.721	40	0		CCABML
Nc1ccccc1OCc1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000078400851	177337487	/nfs/dbraw/zinc/33/74/87/177337487.db2.gz	PQFRLKYNQZWIDV-UHFFFAOYSA-N	-2	1	261.237	0.629	40	0		CCABML
O=C([O-])Cc1c([O-])nc(Cc2ccccc2)[nH]c1=O	ZINC000016856746	348050777	/nfs/dbraw/zinc/05/07/77/348050777.db2.gz	ZKGUBLKGWHQYFR-UHFFFAOYSA-N	-2	1	260.249	0.693	40	0		CCABML
CC(=O)N[C@@H](Cc1ccc([O-])c(F)c1F)C(=O)[O-]	ZINC000016696749	348049684	/nfs/dbraw/zinc/04/96/84/348049684.db2.gz	JVCDKOKEKFDEDU-ZETCQYMHSA-N	-2	1	259.208	0.802	40	0		CCABML
O=C([O-])C[C@@H](CSC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000005502148	304073721	/nfs/dbraw/zinc/07/37/21/304073721.db2.gz	ZCARDBJHSMTFCZ-BYPYZUCNSA-N	-3	1	258.188	0.030	40	0		CCABML
CC(=O)N[C@H](Cc1cc(F)c([O-])c(F)c1)C(=O)[O-]	ZINC000016696797	348049989	/nfs/dbraw/zinc/04/99/89/348049989.db2.gz	LNZJNDLZUUXQJF-SECBINFHSA-N	-2	1	259.208	0.802	40	0		CCABML
O=P([O-])([O-])[C@H](Nn1cnnc1)c1ccccc1	ZINC000016477580	348047993	/nfs/dbraw/zinc/04/79/93/348047993.db2.gz	UQHHGWUZANIPIE-VIFPVBQESA-N	-2	1	254.186	0.698	40	0		CCABML
CCOC(=O)[C@@]([O-])([N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000003138608	347978138	/nfs/dbraw/zinc/97/81/38/347978138.db2.gz	RZWSTPBCQMBLEO-YFKPBYRVSA-N	-2	1	283.124	0.479	40	0		CCABML
C/C(=C\CC[P@@](=O)([O-])O[P@@](=O)([O-])O)CO	ZINC000034020319	348148954	/nfs/dbraw/zinc/14/89/54/348148954.db2.gz	YYYUHBYKZCBOPY-ZZXKWVIFSA-N	-2	1	260.119	0.610	40	0	in-vivo	CCABML
C/C(=C\CC[P@@](=O)([O-])O[P@](=O)([O-])O)CO	ZINC000034020319	348148956	/nfs/dbraw/zinc/14/89/56/348148956.db2.gz	YYYUHBYKZCBOPY-ZZXKWVIFSA-N	-2	1	260.119	0.610	40	0	in-vivo	CCABML
O=CN[C@@H](C(Cl)(Cl)Cl)P(=O)([O-])[O-]	ZINC000005368750	348001299	/nfs/dbraw/zinc/00/12/99/348001299.db2.gz	BRFWZUNETUFQDQ-UWTATZPHSA-N	-2	1	256.409	0.606	40	0		CCABML
O=CN[C@H](C(Cl)(Cl)Cl)P(=O)([O-])[O-]	ZINC000005368751	348001668	/nfs/dbraw/zinc/00/16/68/348001668.db2.gz	BRFWZUNETUFQDQ-REOHCLBHSA-N	-2	1	256.409	0.606	40	0		CCABML
Cc1o[n-]c(=N)c1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@H]2C1	ZINC000408499270	389370057	/nfs/dbraw/zinc/37/00/57/389370057.db2.gz	LRSBLDQYLBXMSE-YIZRAAEISA-N	-2	1	299.352	0.637	40	0		CCABML
COc1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000049468629	175481075	/nfs/dbraw/zinc/48/10/75/175481075.db2.gz	UCYVVXKTPYPRQL-UHFFFAOYSA-N	-2	1	290.275	0.985	40	0		CCABML
O=C([O-])c1c[nH]c2cc(S(=O)(=O)[O-])ccc2c1=O	ZINC000031761278	304218836	/nfs/dbraw/zinc/21/88/36/304218836.db2.gz	RJBZLMIRRDZOGV-UHFFFAOYSA-N	-2	1	269.234	0.473	40	0		CCABML
Cc1cc(=O)[n-]c([C@H]2CN(C(=O)CCC(=O)[O-])CCO2)n1	ZINC000257239888	190017906	/nfs/dbraw/zinc/01/79/06/190017906.db2.gz	HRGFRVKLPUJLGY-SECBINFHSA-N	-2	1	295.295	0.255	40	0		CCABML
O=C([O-])c1ccc(=O)n([C@@H](Cc2cnc[nH]2)C(=O)[O-])c1	ZINC000257285454	190026662	/nfs/dbraw/zinc/02/66/62/190026662.db2.gz	PHCZGWOWRAOOEY-VIFPVBQESA-N	-2	1	277.236	0.138	40	0		CCABML
CC(C)C[C@@H](C[P@](=O)([O-])CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000004089897	347989395	/nfs/dbraw/zinc/98/93/95/347989395.db2.gz	MVTVFTONAGBZEB-IUCAKERBSA-N	-2	1	295.272	0.806	40	0		CCABML
CC(C)(C)OC(=O)[N-]c1ccn(CC(=O)[O-])c(=O)n1	ZINC000090135414	349427050	/nfs/dbraw/zinc/42/70/50/349427050.db2.gz	GDZBCKTYQSHPDJ-UHFFFAOYSA-N	-2	1	269.257	0.675	40	0		CCABML
CCOC(=O)C1=C([O-])c2ccccc2S(=O)(=O)[N-]1	ZINC000034429613	348149878	/nfs/dbraw/zinc/14/98/78/348149878.db2.gz	KHQMRIBGVBXDMI-UHFFFAOYSA-N	-2	1	269.278	0.768	40	0	in-vitro	CCABML
Cc1o[n-]c(=N)c1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1	ZINC000408499269	144477646	/nfs/dbraw/zinc/47/76/46/144477646.db2.gz	LRSBLDQYLBXMSE-IWSPIJDZSA-N	-2	1	299.352	0.637	40	0		CCABML
CC(=O)N[C@H](Cc1ccc([O-])c(F)c1F)C(=O)[O-]	ZINC000016696751	348049921	/nfs/dbraw/zinc/04/99/21/348049921.db2.gz	JVCDKOKEKFDEDU-SSDOTTSWSA-N	-2	1	259.208	0.802	40	0		CCABML
O=C([O-])Cc1cnc(COc2ccccc2)[n-]c1=O	ZINC000049468606	388919886	/nfs/dbraw/zinc/91/98/86/388919886.db2.gz	OBPXNNVOFKKNEU-UHFFFAOYSA-N	-2	1	260.249	0.976	40	0		CCABML
C[C@H](Oc1ccc(/C=C2\NC(=S)[N-]C2=O)cc1)C(=O)[O-]	ZINC000002968903	347976073	/nfs/dbraw/zinc/97/60/73/347976073.db2.gz	MYZDUUGKTUGUIA-LOBLAWFCSA-N	-2	1	292.316	0.884	40	0		CCABML
Nc1cc(=O)[n-]c(COc2cccc(C(=O)[O-])c2)n1	ZINC000226105887	352019596	/nfs/dbraw/zinc/01/95/96/352019596.db2.gz	ZDQDCRUMCVSUHQ-UHFFFAOYSA-N	-2	1	261.237	0.629	40	0		CCABML
Nc1ncnc2c1ncn2CC1(OCP(=O)([O-])[O-])CC1	ZINC000026728085	388823193	/nfs/dbraw/zinc/82/31/93/388823193.db2.gz	KVKDQCZZONJMEE-UHFFFAOYSA-N	-2	1	299.227	0.093	40	0		CCABML
COc1cccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)c1	ZINC000217387709	351947574	/nfs/dbraw/zinc/94/75/74/351947574.db2.gz	DAOSEARRYLOIQD-UHFFFAOYSA-N	-2	1	290.275	0.985	40	0		CCABML
O=[PH]([O-])O[C@](O)(Cc1cccnc1)O[P@H](=O)[O-]	ZINC000604972803	363232601	/nfs/dbraw/zinc/23/26/01/363232601.db2.gz	ALZBUNKFMZIVDG-UHFFFAOYSA-N	-2	1	283.113	0.067	40	0		CCABML
O=[PH]([O-])O[C@@](O)(Cc1cccnc1)O[P@@H](=O)[O-]	ZINC000604972803	363232608	/nfs/dbraw/zinc/23/26/08/363232608.db2.gz	ALZBUNKFMZIVDG-UHFFFAOYSA-N	-2	1	283.113	0.067	40	0		CCABML
O=[PH]([O-])O[C@@](O)(Cc1cccnc1)O[P@H](=O)[O-]	ZINC000604972803	363232615	/nfs/dbraw/zinc/23/26/15/363232615.db2.gz	ALZBUNKFMZIVDG-UHFFFAOYSA-N	-2	1	283.113	0.067	40	0		CCABML
CCOC(=O)[C@]([O-])([N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000002565122	347969047	/nfs/dbraw/zinc/96/90/47/347969047.db2.gz	RZWSTPBCQMBLEO-RXMQYKEDSA-N	-2	1	283.124	0.479	40	0		CCABML
O=C([O-])c1cc(=O)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)[nH]1	ZINC000217700852	304226455	/nfs/dbraw/zinc/22/64/55/304226455.db2.gz	HKBGUQGUQNMAIE-UHFFFAOYSA-N	-3	1	292.203	0.673	40	0		CCABML
O=C([O-])c1cc(=O)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)[n-]1	ZINC000217700852	304226457	/nfs/dbraw/zinc/22/64/57/304226457.db2.gz	HKBGUQGUQNMAIE-UHFFFAOYSA-N	-4	1	292.203	0.673	40	0		CCABML
O=S(=O)([O-])CCCSc1nc([O-])cs1	ZINC000003160908	347978791	/nfs/dbraw/zinc/97/87/91/347978791.db2.gz	NXOXTGYBZPKUCW-UHFFFAOYSA-N	-2	1	255.342	0.627	40	0		CCABML