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@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000005897740	557679738	/nfs/dbraw/zinc/67/97/38/557679738.db2.gz	QMUQFKQGPNWQMN-OBRKIGFESA-N	-2	0	422.522	2.312	40	0		HEABRL
CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)c(Br)c1O	ZINC000005711629	557669857	/nfs/dbraw/zinc/66/98/57/557669857.db2.gz	RFZXFHHTXZQIGX-ZZXKWVIFSA-N	-2	0	406.030	2.496	40	0		HEABRL
Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C(=O)[O-]	ZINC000013027162	569051073	/nfs/dbraw/zinc/05/10/73/569051073.db2.gz	GVSQPVSYHVXRIS-KRWDZBQOSA-N	-2	0	402.428	2.149	40	0		HEABRL
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000035958733	558835906	/nfs/dbraw/zinc/83/59/06/558835906.db2.gz	VGORDRUIGKTDMY-BVIHXZOGSA-N	-2	0	419.484	2.405	40	0		HEABRL
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000102636850	559151611	/nfs/dbraw/zinc/15/16/11/559151611.db2.gz	VGORDRUIGKTDMY-JLUCKKNBSA-N	-2	0	419.484	2.405	40	0		HEABRL
CS(=O)(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3)sc2c1	ZINC000013565489	560813294	/nfs/dbraw/zinc/81/32/94/560813294.db2.gz	SKYCJAIYDURWIR-UHFFFAOYSA-N	-2	0	412.470	2.199	40	0		HEABRL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000245238083	568736087	/nfs/dbraw/zinc/73/60/87/568736087.db2.gz	QMUQFKQGPNWQMN-CKYTUPMTSA-N	-2	0	422.522	2.312	40	0		HEABRL
O=C([O-])CCC(=O)NC1CCC(CC2CCC(NC(=O)CCC(=O)[O-])CC2)CC1	ZINC000016137690	558773349	/nfs/dbraw/zinc/77/33/49/558773349.db2.gz	SBAYQKATVPZFSI-UHFFFAOYSA-N	-2	0	410.511	2.456	40	0		HEABRL
Cc1c(=O)[n-]c(C(Br)(Br)Br)nc1C(=O)[O-]	ZINC000017108022	558822632	/nfs/dbraw/zinc/82/26/32/558822632.db2.gz	KTWXXZCZIONIIK-UHFFFAOYSA-N	-2	0	404.840	2.484	40	0		HEABRL
Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)cc1	ZINC000001669803	557279659	/nfs/dbraw/zinc/27/96/59/557279659.db2.gz	LBHNEMHEEUVVHG-UHFFFAOYSA-N	-2	0	422.440	2.168	40	0		HEABRL
O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1Br	ZINC000409129994	560681627	/nfs/dbraw/zinc/68/16/27/560681627.db2.gz	HYALZJMAEYQELP-ONNFQVAWSA-N	-2	0	416.205	2.033	40	0		HEABRL
Cc1cc(=O)n(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(C)c1C(=O)[O-]	ZINC000001580219	557273828	/nfs/dbraw/zinc/27/38/28/557273828.db2.gz	OAFQBRCHNLWTBE-UHFFFAOYSA-N	-2	0	405.457	2.410	40	0		HEABRL
C=C1c2[nH]c3ccccc3c2C[C@@H](C(=O)[O-])N1[C@H](O)c1ccc(S(=O)(=O)[O-])cc1	ZINC000005600894	557664585	/nfs/dbraw/zinc/66/45/85/557664585.db2.gz	CXHFAVSXOZLSOX-PKOBYXMFSA-N	-2	0	414.439	2.388	40	0		HEABRL
Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C(=O)[O-]	ZINC000085344817	568982685	/nfs/dbraw/zinc/98/26/85/568982685.db2.gz	GVSQPVSYHVXRIS-QGZVFWFLSA-N	-2	0	402.428	2.149	40	0		HEABRL
O=C([O-])Cc1cc(I)c([O-])c(I)c1	ZINC000005783949	569009996	/nfs/dbraw/zinc/00/99/96/569009996.db2.gz	IGWIPEUDVOXYDO-UHFFFAOYSA-N	-2	0	403.941	2.229	40	0		HEABRL
O=C([O-])[C@@H](COP(=O)([O-])[O-])NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000098044158	569139011	/nfs/dbraw/zinc/13/90/11/569139011.db2.gz	LGDJNCRIHRFKML-MRXNPFEDSA-N	-3	0	407.315	2.088	40	0		HEABRL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000036664986	569358122	/nfs/dbraw/zinc/35/81/22/569358122.db2.gz	QMUQFKQGPNWQMN-BLONOQDTSA-N	-2	0	422.522	2.312	40	0		HEABRL
O=c1[nH]c2ncccc2c([O-])c1C(c1ccco1)c1c(=O)[nH]c2ncccc2c1[O-]	ZINC000016430847	558791191	/nfs/dbraw/zinc/79/11/91/558791191.db2.gz	YNGZJDFQCPDPNY-UHFFFAOYSA-N	-2	0	402.366	2.344	40	0		HEABRL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000036664988	558800944	/nfs/dbraw/zinc/80/09/44/558800944.db2.gz	QMUQFKQGPNWQMN-ZXLDYLNASA-N	-2	0	422.522	2.312	40	0		HEABRL
O=C([O-])COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)[O-])C1=O	ZINC000409134931	560682274	/nfs/dbraw/zinc/68/22/74/560682274.db2.gz	OXWMKMPUDDOZRH-ONNFQVAWSA-N	-2	0	416.205	2.033	40	0		HEABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000085344810	568982697	/nfs/dbraw/zinc/98/26/97/568982697.db2.gz	FBVGPCMIYCZXTK-MRXNPFEDSA-N	-2	0	402.428	2.149	40	0		HEABRL
O=S(=O)([O-])c1ccc(NN(c2c(O)ccc3ccccc32)S(=O)(=O)[O-])cc1	ZINC000001700077	557281478	/nfs/dbraw/zinc/28/14/78/557281478.db2.gz	JTXLXNWLXPNUMK-UHFFFAOYSA-N	-2	0	410.429	2.428	40	0	in-vitro	HEABRL
O=S(=O)(c1cccc(S(=O)(=O)c2cc(O)ccc2[O-])c1)c1cc(O)ccc1[O-]	ZINC000015768845	558752058	/nfs/dbraw/zinc/75/20/58/558752058.db2.gz	KYRYMBCZFFDTFC-UHFFFAOYSA-N	-2	0	422.436	2.175	40	0		HEABRL
COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000038230122	558811103	/nfs/dbraw/zinc/81/11/03/558811103.db2.gz	UFHLDWIHEXKTIQ-UHFFFAOYSA-N	-2	0	413.379	2.129	40	0		HEABRL
COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000223370459	568546745	/nfs/dbraw/zinc/54/67/45/568546745.db2.gz	VBRKEDYYQWIGDT-UHFFFAOYSA-N	-2	0	413.379	2.129	40	0		HEABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013027290	569051101	/nfs/dbraw/zinc/05/11/01/569051101.db2.gz	FBVGPCMIYCZXTK-INIZCTEOSA-N	-2	0	402.428	2.149	40	0		HEABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1	ZINC000001655053	560558610	/nfs/dbraw/zinc/55/86/10/560558610.db2.gz	JWCGMXLGWUFMNU-QGZVFWFLSA-N	-2	0	401.444	2.160	40	0		HEABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CC3(C(=O)[O-])CCCC3)cc2)c1C	ZINC000013255924	569410311	/nfs/dbraw/zinc/41/03/11/569410311.db2.gz	WCBSTUDAJZCJHB-OQKWZONESA-N	-2	0	421.475	2.488	40	0		HEABRL
CNS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1	ZINC000226860647	559274128	/nfs/dbraw/zinc/27/41/28/559274128.db2.gz	HMPTXBKSGIHUOY-UHFFFAOYSA-N	-2	0	418.880	2.056	40	0		HEABRL
CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000409129316	560681534	/nfs/dbraw/zinc/68/15/34/560681534.db2.gz	JHOKDYCLKVQCMB-VZUCSPMQSA-N	-2	0	415.807	2.323	40	0		HEABRL
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000225722946	568667919	/nfs/dbraw/zinc/66/79/19/568667919.db2.gz	VGORDRUIGKTDMY-IDTSFGKNSA-N	-2	0	419.484	2.405	40	0		HEABRL
O=C([O-])c1cccc(-n2cccc2/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c1	ZINC000006970365	569336747	/nfs/dbraw/zinc/33/67/47/569336747.db2.gz	AAJBYLCZEXEBLA-GZTJUZNOSA-N	-2	0	402.366	2.237	40	0		HEABRL
Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc32)cc1	ZINC000001669804	557279730	/nfs/dbraw/zinc/27/97/30/557279730.db2.gz	BHJOAYZLRKRIQM-UHFFFAOYSA-N	-2	0	422.440	2.168	40	0		HEABRL
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]	ZINC000003798525	557498817	/nfs/dbraw/zinc/49/88/17/557498817.db2.gz	APWZQGVRPRWXQK-NOLJZWGESA-N	-2	0	421.519	2.396	40	0	in-man	HEABRL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000036664987	569358089	/nfs/dbraw/zinc/35/80/89/569358089.db2.gz	QMUQFKQGPNWQMN-PTZATXGZSA-N	-2	0	422.522	2.312	40	0		HEABRL
C=C1c2[nH]c3ccccc3c2C[C@H](C(=O)[O-])N1[C@H](O)c1ccc(S(=O)(=O)[O-])cc1	ZINC000001620466	557276527	/nfs/dbraw/zinc/27/65/27/557276527.db2.gz	CXHFAVSXOZLSOX-IEBWSBKVSA-N	-2	0	414.439	2.388	40	0		HEABRL
O=C([O-])CN1C(=O)N/C(=C/c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)C1=O	ZINC000408594587	557512310	/nfs/dbraw/zinc/51/23/10/557512310.db2.gz	UDYWUFDPHBQIDO-RQZCQDPDSA-N	-2	0	419.393	2.365	40	0		HEABRL
COP(=O)([N-]C(=O)Nc1cccc(NC(=O)N=P([O-])(OC)OC)n1)OC	ZINC000082087383	559036788	/nfs/dbraw/zinc/03/67/88/559036788.db2.gz	ALYJDFXDAANAKQ-UHFFFAOYSA-N	-2	0	411.248	2.126	40	0		HEABRL
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000097944586	560756820	/nfs/dbraw/zinc/75/68/20/560756820.db2.gz	VGORDRUIGKTDMY-PKIAMQTDSA-N	-2	0	419.484	2.405	40	0		HEABRL
COc1ccc(OC)c([N-]S(=O)(=O)c2ccc3ncc(C(=O)[O-])c(O)c3c2)c1	ZINC000019943931	560877332	/nfs/dbraw/zinc/87/73/32/560877332.db2.gz	WMMADCBKFVMMSU-UHFFFAOYSA-N	-2	0	404.400	2.044	40	0		HEABRL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000245238084	568736032	/nfs/dbraw/zinc/73/60/32/568736032.db2.gz	QMUQFKQGPNWQMN-WEVKCVHISA-N	-2	0	422.522	2.312	40	0		HEABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1	ZINC000005929607	568454303	/nfs/dbraw/zinc/45/43/03/568454303.db2.gz	JWCGMXLGWUFMNU-KRWDZBQOSA-N	-2	0	401.444	2.160	40	0		HEABRL