smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccccc1/C(c1ccc(O)c(S(=O)(=O)[O-])c1)=C1/C=CC(=O)C(S(=O)(=O)[O-])=C1	ZINC000004404471	526395721	/nfs/dbraw/zinc/39/57/21/526395721.db2.gz	MWLRLGUCYPNINM-UNOMPAQXSA-N	-3	0	478.456	2.050	40	30		JEEBRL
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000118915254	569863043	/nfs/dbraw/zinc/86/30/43/569863043.db2.gz	VQODGRNSFPNSQE-CPPGHRDESA-N	-2	0	472.446	2.013	40	30	in-vitro	JEEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409075142	570119703	/nfs/dbraw/zinc/11/97/03/570119703.db2.gz	VGFMNGKAXIXTKZ-WOJGMQOQSA-N	-2	0	494.456	2.340	40	30		JEEBRL
CCN(CC)c1ccc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)c(O)c1	ZINC000100795794	569770277	/nfs/dbraw/zinc/77/02/77/569770277.db2.gz	MXOHFNOCOCYZDR-LTGZKZEYSA-N	-2	0	495.535	2.171	40	30		JEEBRL
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000118915256	569863049	/nfs/dbraw/zinc/86/30/49/569863049.db2.gz	VQODGRNSFPNSQE-XGKZOERBSA-N	-2	0	472.446	2.013	40	30	in-vitro	JEEBRL
O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2cc1CCCCCS	ZINC000228981891	570040483	/nfs/dbraw/zinc/04/04/83/570040483.db2.gz	SWSVMVVYDXSECD-UHFFFAOYSA-N	-3	0	470.568	2.223	40	30		JEEBRL
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000118915257	569863042	/nfs/dbraw/zinc/86/30/42/569863042.db2.gz	VQODGRNSFPNSQE-XVRGNHGESA-N	-2	0	472.446	2.013	40	30	in-vitro	JEEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409066589	570116629	/nfs/dbraw/zinc/11/66/29/570116629.db2.gz	LQWHCPIYRMFQTN-LICLKQGHSA-N	-2	0	481.417	2.462	40	30		JEEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409070311	570118021	/nfs/dbraw/zinc/11/80/21/570118021.db2.gz	NXOUYHBNBASOKI-RQZCQDPDSA-N	-2	0	481.417	2.462	40	30		JEEBRL
N#CCCN(CCC#N)c1ccc(Cc2c(C(=O)[O-])[n-]n(-c3cccc(S(=O)(=O)[O-])c3)c2=O)cc1	ZINC000104107660	569841022	/nfs/dbraw/zinc/84/10/22/569841022.db2.gz	BSNQXVUXXFQUET-HXUWFJFHSA-N	-3	0	495.517	2.213	40	30		JEEBRL
NC(=O)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=NNc1cc(S(=O)(=O)[O-])ccc1Cl	ZINC000104226480	569843364	/nfs/dbraw/zinc/84/33/64/569843364.db2.gz	OLFZUACQMFUNDZ-ZSTRDAJGSA-N	-2	0	496.310	2.481	40	30		JEEBRL
N#CCCN(CCC#N)c1ccc(Cc2c(C(=O)[O-])[n-]n(-c3cccc(S(=O)(=O)[O-])c3)c2=O)cc1	ZINC000008627762	526455948	/nfs/dbraw/zinc/45/59/48/526455948.db2.gz	BSNQXVUXXFQUET-FQEVSTJZSA-N	-3	0	495.517	2.213	40	30		JEEBRL
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2cc(I)cc([N+](=O)[O-])c2[O-])c1	ZINC000017187298	556235492	/nfs/dbraw/zinc/23/54/92/556235492.db2.gz	OYVGPXQWKHJMEK-CHHVJCJISA-N	-2	0	492.207	2.126	40	30		JEEBRL
N#CCCN(CCC#N)c1ccc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2C(=O)[O-])cc1	ZINC000016942051	556180986	/nfs/dbraw/zinc/18/09/86/556180986.db2.gz	USLVVQDIRKDBSF-HKWRFOASSA-N	-2	0	493.501	2.438	40	30		JEEBRL
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)NC1=S	ZINC000408948212	570083756	/nfs/dbraw/zinc/08/37/56/570083756.db2.gz	QWWLBGCHYBOXMZ-YVLHZVERSA-N	-2	0	453.476	2.303	40	30		JEEBRL
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000003882050	194366474	/nfs/dbraw/zinc/36/64/74/194366474.db2.gz	VQODGRNSFPNSQE-ASCNRHBSSA-N	-2	0	472.446	2.013	40	30		JEEBRL
CCN(CC)c1ccc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)c(O)c1	ZINC000100795792	569770239	/nfs/dbraw/zinc/77/02/39/569770239.db2.gz	MXOHFNOCOCYZDR-PGMHBOJBSA-N	-2	0	495.535	2.171	40	30		JEEBRL
NC(=O)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=NNc1cc(S(=O)(=O)[O-])ccc1Cl	ZINC000104226467	569843351	/nfs/dbraw/zinc/84/33/51/569843351.db2.gz	OLFZUACQMFUNDZ-PYKWNVJZSA-N	-2	0	496.310	2.481	40	30		JEEBRL
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000118915252	569862997	/nfs/dbraw/zinc/86/29/97/569862997.db2.gz	VQODGRNSFPNSQE-QJMPPLJKSA-N	-2	0	472.446	2.013	40	30	in-vitro	JEEBRL
O=C([O-])c1ccccc1S(=O)(=O)N=C([O-])Nc1nc(OC(F)F)cc(OC(F)F)n1	ZINC000031333264	556396195	/nfs/dbraw/zinc/39/61/95/556396195.db2.gz	GPGLBXMQFQQXDV-UHFFFAOYSA-N	-2	0	454.314	2.092	40	30	in-vitro	JEEBRL
NC(=O)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=NNc1cc(S(=O)(=O)[O-])ccc1Cl	ZINC000104226462	569843343	/nfs/dbraw/zinc/84/33/43/569843343.db2.gz	OLFZUACQMFUNDZ-WQNZTSTFSA-N	-2	0	496.310	2.481	40	30		JEEBRL
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000003882049	194366397	/nfs/dbraw/zinc/36/63/97/194366397.db2.gz	VQODGRNSFPNSQE-UAADTNEKSA-N	-2	0	472.446	2.013	40	30		JEEBRL
O=C([O-])c1ccccc1/C(c1ccc(O)c(S(=O)(=O)[O-])c1)=C1\C=CC(=O)C(S(=O)(=O)[O-])=C1	ZINC000016889919	526395116	/nfs/dbraw/zinc/39/51/16/526395116.db2.gz	MWLRLGUCYPNINM-XDHOZWIPSA-N	-3	0	478.456	2.050	40	30		JEEBRL
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc3ccccc3c2S(=O)(=O)[O-])c1=O	ZINC000096570037	569741432	/nfs/dbraw/zinc/74/14/32/569741432.db2.gz	GPTMARWWOMJWAZ-QJOMJCCJSA-N	-2	0	453.505	2.345	40	30		JEEBRL
NC(=O)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=NNc1cc(S(=O)(=O)[O-])ccc1Cl	ZINC000104226474	569843396	/nfs/dbraw/zinc/84/33/96/569843396.db2.gz	OLFZUACQMFUNDZ-UCUGPLMPSA-N	-2	0	496.310	2.481	40	30		JEEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409069711	570117808	/nfs/dbraw/zinc/11/78/08/570117808.db2.gz	VMQARIBERCXMGJ-LICLKQGHSA-N	-2	0	452.419	2.259	40	30		JEEBRL