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-])/C(=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1)Sc1nc2ccccc2[nH]1	ZINC000051125218	569352210	/nfs/dbraw/zinc/35/22/10/569352210.db2.gz	QOWDJSMYBKPWKX-WQRHYEAKSA-N	-2	0	406.419	4.739	40	0		HJABRL
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c1	ZINC000013342578	558530358	/nfs/dbraw/zinc/53/03/58/558530358.db2.gz	SVGNGPXTKISYMS-UHFFFAOYSA-N	-2	0	403.843	4.631	40	0		HJABRL
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@@]21C	ZINC000003850285	557501156	/nfs/dbraw/zinc/50/11/56/557501156.db2.gz	BWPVHESSENIYDR-MSAOFXRQSA-N	-3	0	422.562	4.912	40	0		HJABRL
O=C([O-])COc1ccc2ccccc2c1-c1c(OCC(=O)[O-])ccc2ccccc21	ZINC000000946857	569277002	/nfs/dbraw/zinc/27/70/02/569277002.db2.gz	OZGFLBCWIQDWLO-UHFFFAOYSA-N	-2	0	402.402	4.587	40	0		HJABRL
O=C([O-])C1(Nc2ccc(-c3ccc(NC4(C(=O)[O-])CCCC4)cc3)cc2)CCCC1	ZINC000001686523	557280781	/nfs/dbraw/zinc/28/07/81/557280781.db2.gz	YWQKTHJHSYKVRL-UHFFFAOYSA-N	-2	0	408.498	4.972	40	0		HJABRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@@H]2C(=O)[O-])[C@@]1(C)C(=O)[O-]	ZINC000033687272	568697596	/nfs/dbraw/zinc/69/75/96/568697596.db2.gz	YNMXEGGDGUBZKG-POFAJQHVSA-N	-3	0	422.562	4.912	40	0		HJABRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@@H]2C(=O)[O-])[C@@]1(C)C(=O)[O-]	ZINC000036372187	557848906	/nfs/dbraw/zinc/84/89/06/557848906.db2.gz	YNMXEGGDGUBZKG-FPLTUHIYSA-N	-3	0	422.562	4.912	40	0		HJABRL
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@]12C	ZINC000245238876	568736101	/nfs/dbraw/zinc/73/61/01/568736101.db2.gz	BWPVHESSENIYDR-USPQUHFESA-N	-3	0	422.562	4.912	40	0		HJABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@]12C	ZINC000003850283	557501176	/nfs/dbraw/zinc/50/11/76/557501176.db2.gz	BWPVHESSENIYDR-HSODBVFOSA-N	-3	0	422.562	4.912	40	0		HJABRL
O=C([O-])/C(=C/c1ccc(-c2ccc(C(=O)[O-])cc2)o1)Sc1nc2ccccc2[nH]1	ZINC000050547872	569352224	/nfs/dbraw/zinc/35/22/24/569352224.db2.gz	RLBCOTSXMNZZOC-WQRHYEAKSA-N	-2	0	406.419	4.739	40	0		HJABRL
O=C(/C=C/c1ccccc1)Nc1cccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1	ZINC000020508588	558381771	/nfs/dbraw/zinc/38/17/71/558381771.db2.gz	MVAHFCDHBSGUBB-FMIVXFBMSA-N	-2	0	403.390	4.527	40	0		HJABRL
C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@]1(C)[C@H](C)CCC(=O)[C@H]1C	ZINC000238747548	560040475	/nfs/dbraw/zinc/04/04/75/560040475.db2.gz	XFTFIFNAWKMLKL-DLQZYMMESA-N	-2	0	422.949	4.753	40	0	biogenic,in-vitro	HJABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@]12C	ZINC000003850286	557501059	/nfs/dbraw/zinc/50/10/59/557501059.db2.gz	BWPVHESSENIYDR-CDXCUEADSA-N	-3	0	422.562	4.912	40	0		HJABRL
C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@]1(C)[C@@H](C)CCC(=O)[C@H]1C	ZINC000253389701	560039129	/nfs/dbraw/zinc/03/91/29/560039129.db2.gz	XFTFIFNAWKMLKL-ZBUTTZFRSA-N	-2	0	422.949	4.753	40	0	biogenic,in-vitro	HJABRL
O=C([O-])/C(=C/c1ccc(-c2ccccc2C(=O)[O-])o1)Sc1nc2ccccc2[nH]1	ZINC000051125232	569352195	/nfs/dbraw/zinc/35/21/95/569352195.db2.gz	BVNMCQHUYAIESJ-WQRHYEAKSA-N	-2	0	406.419	4.739	40	0		HJABRL
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@]12C	ZINC000003850281	557501100	/nfs/dbraw/zinc/50/11/00/557501100.db2.gz	BWPVHESSENIYDR-TURKOBMGSA-N	-3	0	422.562	4.912	40	0		HJABRL
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@@]21C	ZINC000245238875	568736056	/nfs/dbraw/zinc/73/60/56/568736056.db2.gz	BWPVHESSENIYDR-OIGQEKKCSA-N	-3	0	422.562	4.912	40	0		HJABRL
O=C([O-])c1ccccc1Nc1nc2ccccc2nc1Nc1ccccc1C(=O)[O-]	ZINC000001508643	557270628	/nfs/dbraw/zinc/27/06/28/557270628.db2.gz	VLXZRUJZFFVREL-UHFFFAOYSA-N	-2	0	400.394	4.513	40	0		HJABRL
[O-]c1c(Br)cc(-c2nc3ccccc3s2)c([O-])c1Br	ZINC000409260503	560704380	/nfs/dbraw/zinc/70/43/80/560704380.db2.gz	RFDYLVFEBHHQCI-UHFFFAOYSA-N	-2	0	401.079	4.900	40	0		HJABRL
CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(=O)[O-])c2O)c(O)c(C(=O)[O-])c1	ZINC000005379772	557649640	/nfs/dbraw/zinc/64/96/40/557649640.db2.gz	JHHXPHFBQRNWIN-UHFFFAOYSA-N	-2	0	400.471	4.680	40	0		HJABRL
O=C([O-])c1ccc(-c2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(Cl)cc2)o1	ZINC000226353598	559273602	/nfs/dbraw/zinc/27/36/02/559273602.db2.gz	GARZFYLJDODKAK-UHFFFAOYSA-N	-2	0	412.250	4.752	40	0		HJABRL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@@H]2C(=O)[O-])[C@@]1(C)C(=O)[O-]	ZINC000036372186	557848967	/nfs/dbraw/zinc/84/89/67/557848967.db2.gz	YNMXEGGDGUBZKG-GNNGXEGXSA-N	-3	0	422.562	4.912	40	0		HJABRL
O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)ccc1F	ZINC000013362572	558530538	/nfs/dbraw/zinc/53/05/38/558530538.db2.gz	IVSOYPFJRVYTRB-UHFFFAOYSA-N	-2	0	421.833	4.770	40	0		HJABRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c1	ZINC000223369816	568546649	/nfs/dbraw/zinc/54/66/49/568546649.db2.gz	XIYKYLBFDXMTFP-UHFFFAOYSA-N	-2	0	421.833	4.770	40	0		HJABRL
Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)c(C(=O)[O-])c3c2)cc1	ZINC000035686173	569050433	/nfs/dbraw/zinc/05/04/33/569050433.db2.gz	XXUXSBCYKKXTOC-UHFFFAOYSA-N	-2	0	407.447	4.907	40	0		HJABRL