smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(C(=O)[O-])cccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)o1	ZINC000033431954	569350528	/nfs/dbraw/zinc/35/05/28/569350528.db2.gz	SOFAEFMYOPUYKO-LICLKQGHSA-N	-2	0	420.377	4.049	40	0		HIABRL
O=C([O-])[C@H](Sc1ccnc(S[C@H](C(=O)[O-])c2ccccc2)n1)c1ccccc1	ZINC000016477160	558793637	/nfs/dbraw/zinc/79/36/37/558793637.db2.gz	XHVPTVNBKGIVPN-SJORKVTESA-N	-2	0	412.492	4.313	40	0		HIABRL
O=C([O-])c1cccc(NCc2cc(Br)c([O-])c(Br)c2)c1	ZINC000218892437	569281708	/nfs/dbraw/zinc/28/17/08/569281708.db2.gz	AUSBBVVMVOSDEA-UHFFFAOYSA-N	-2	0	401.054	4.228	40	0		HIABRL
CCCc1nc(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])n[nH]1	ZINC000408630506	557568721	/nfs/dbraw/zinc/56/87/21/557568721.db2.gz	AUBCOBBKAZGLSR-YBEGLDIGSA-N	-2	0	413.455	4.242	40	0		HIABRL
O=C([O-])[C@@H](Sc1ccnc(S[C@H](C(=O)[O-])c2ccccc2)n1)c1ccccc1	ZINC000016477157	558793585	/nfs/dbraw/zinc/79/35/85/558793585.db2.gz	XHVPTVNBKGIVPN-IRXDYDNUSA-N	-2	0	412.492	4.313	40	0		HIABRL
COc1cc(/C=N/Cc2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000137530134	558717683	/nfs/dbraw/zinc/71/76/83/558717683.db2.gz	AXYQNYTZQXEJKC-AFUMVMLFSA-N	-2	0	419.433	4.290	40	0		HIABRL
CCc1nc(SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])n[nH]1	ZINC000408633464	557586516	/nfs/dbraw/zinc/58/65/16/557586516.db2.gz	YSWUNHQZOBKJEN-ZSOIEALJSA-N	-2	0	419.846	4.197	40	0		HIABRL
CCc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)[O-])o1	ZINC000408633114	557585949	/nfs/dbraw/zinc/58/59/49/557585949.db2.gz	VYYTVZWQQXIPRD-ZSOIEALJSA-N	-2	0	420.830	4.461	40	0		HIABRL
O=C([O-])[C@H](Sc1ccnc(S[C@@H](C(=O)[O-])c2ccccc2)n1)c1ccccc1	ZINC000016477154	558793606	/nfs/dbraw/zinc/79/36/06/558793606.db2.gz	XHVPTVNBKGIVPN-IAGOWNOFSA-N	-2	0	412.492	4.313	40	0		HIABRL
C[C@@H]1O[C@@H]2c3cc(C(=O)[O-])ccc3O[C@](C)(CCc3ccccc3)[C@H]2C[C@@H]1C(=O)[O-]	ZINC000257217108	568781032	/nfs/dbraw/zinc/78/10/32/568781032.db2.gz	CXMRNEUFSKZCPS-HLZOCCMRSA-N	-2	0	410.466	4.336	40	0		HIABRL
COc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-]	ZINC000002584384	557358458	/nfs/dbraw/zinc/35/84/58/557358458.db2.gz	AXMIMEOLDUCZOC-UHFFFAOYSA-N	-2	0	407.746	4.226	40	0		HIABRL
CCCc1nc(SC(=Cc2cc(Br)cc(Cl)c2[O-])C(=O)[O-])n[nH]1	ZINC000408631842	557570139	/nfs/dbraw/zinc/57/01/39/557570139.db2.gz	MEFKBVRVURULDV-YHYXMXQVSA-N	-2	0	418.700	4.097	40	0		HIABRL
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1	ZINC000008105887	557772691	/nfs/dbraw/zinc/77/26/91/557772691.db2.gz	PSDCSEVHDCDKNB-UHFFFAOYSA-N	-2	0	407.797	4.177	40	0		HIABRL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)(C)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000017145560	558823849	/nfs/dbraw/zinc/82/38/49/558823849.db2.gz	SVHPQXIVBVEPAH-BGYRXZFFSA-N	-2	0	424.451	4.369	40	0		HIABRL
O=C([O-])c1ccc(-c2ccc(Br)cc2[N-]S(=O)(=O)c2ccccc2)o1	ZINC000226353618	559273598	/nfs/dbraw/zinc/27/35/98/559273598.db2.gz	FONHVZDGTCVBED-UHFFFAOYSA-N	-2	0	422.256	4.208	40	0		HIABRL
O=S(=O)([O-])c1ccc2ccccc2c1-c1c2ccccc2ccc1S(=O)(=O)[O-]	ZINC000059183545	558932323	/nfs/dbraw/zinc/93/23/23/558932323.db2.gz	ZSWODTYSMOCDKE-UHFFFAOYSA-N	-2	0	414.460	4.153	40	0		HIABRL
O=C([O-])C(=Cc1ccc(C(=O)[O-])cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000007603308	569337828	/nfs/dbraw/zinc/33/78/28/569337828.db2.gz	SGSJCQKJRAFDGG-ZROIWOOFSA-N	-2	0	401.831	4.041	40	0		HIABRL
CC(C)(C)c1ccc(Br)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1	ZINC000041105652	519013988	/nfs/dbraw/zinc/01/39/88/519013988.db2.gz	HXHJGNBJAMHIME-UHFFFAOYSA-N	-2	0	412.305	4.246	40	0		HIABRL
CCCc1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])n[nH]1	ZINC000408631239	557569728	/nfs/dbraw/zinc/56/97/28/557569728.db2.gz	GRQPHZKULZCAGA-YBEGLDIGSA-N	-2	0	413.455	4.242	40	0		HIABRL
O=C([O-])[C@H](Sc1nccc(S[C@H](C(=O)[O-])c2ccccc2)n1)c1ccccc1	ZINC000016477150	558793623	/nfs/dbraw/zinc/79/36/23/558793623.db2.gz	XHVPTVNBKGIVPN-DLBZAZTESA-N	-2	0	412.492	4.313	40	0		HIABRL
O=C([O-])c1cc(Br)ccc1-c1ccc(Br)cc1C(=O)[O-]	ZINC000039298235	558820192	/nfs/dbraw/zinc/82/01/92/558820192.db2.gz	SIRUSURTIAQXGZ-UHFFFAOYSA-N	-2	0	400.022	4.275	40	0		HIABRL
COc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000226353106	559273463	/nfs/dbraw/zinc/27/34/63/559273463.db2.gz	HAFYYCRPSXZTOH-UHFFFAOYSA-N	-2	0	407.831	4.108	40	0		HIABRL
O=C([O-])c1ccc(-c2ccccc2[N-]S(=O)(=O)c2ccc(Br)cc2)o1	ZINC000226353554	559273619	/nfs/dbraw/zinc/27/36/19/559273619.db2.gz	IKTSZXNJHNQHTF-UHFFFAOYSA-N	-2	0	422.256	4.208	40	0		HIABRL
Cc1nnc(S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])o1	ZINC000007603717	569337796	/nfs/dbraw/zinc/33/77/96/569337796.db2.gz	UJFHQVKHIMIGTO-AUWJEWJLSA-N	-2	0	406.803	4.207	40	0		HIABRL
CC(C)(C)c1ccc(Br)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1	ZINC000041105653	519012701	/nfs/dbraw/zinc/01/27/01/519012701.db2.gz	FBGOFFRRLYVCTD-UHFFFAOYSA-N	-2	0	412.305	4.246	40	0		HIABRL
CCc1nnc(S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])o1	ZINC000408630510	557568680	/nfs/dbraw/zinc/56/86/80/557568680.db2.gz	AVBKYGUPTCTLGE-ZSOIEALJSA-N	-2	0	420.830	4.461	40	0		HIABRL
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H](C(=O)[O-])[C@@H]3C(=O)[O-]	ZINC000004682967	557581031	/nfs/dbraw/zinc/58/10/31/557581031.db2.gz	PXYRCOIAFZBLBN-WOUIPQPXSA-N	-3	0	418.530	4.298	40	0	in-vitro	HIABRL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)(C)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000100429886	559135324	/nfs/dbraw/zinc/13/53/24/559135324.db2.gz	SVHPQXIVBVEPAH-PMACEKPBSA-N	-2	0	424.451	4.369	40	0		HIABRL
Cc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)[O-])o1	ZINC000007603718	569337809	/nfs/dbraw/zinc/33/78/09/569337809.db2.gz	VCWHQUNBBKJKEI-AUWJEWJLSA-N	-2	0	406.803	4.207	40	0		HIABRL
Cc1ccc(-c2[nH]nc3c2[C@@H](c2ccccn2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000004914257	560736605	/nfs/dbraw/zinc/73/66/05/560736605.db2.gz	LZOCLKDOANVSAS-JOCHJYFZSA-N	-2	0	410.433	4.228	40	0		HIABRL
O=C([O-])CCc1c(-c2ccc(Br)cc2)nc2ccccc2c1C(=O)[O-]	ZINC000062702314	569388147	/nfs/dbraw/zinc/38/81/47/569388147.db2.gz	QWOOJIQWVJPLIG-UHFFFAOYSA-N	-2	0	400.228	4.380	40	0		HIABRL
CC(C)(C)c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1	ZINC000041105654	519013768	/nfs/dbraw/zinc/01/37/68/519013768.db2.gz	FMBKDYKKIJPYQH-UHFFFAOYSA-N	-2	0	412.305	4.246	40	0		HIABRL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)(C)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000100429881	559135289	/nfs/dbraw/zinc/13/52/89/559135289.db2.gz	SVHPQXIVBVEPAH-WOJBJXKFSA-N	-2	0	424.451	4.369	40	0		HIABRL
O=C([O-])/C(=C/c1ccc(C(=O)[O-])cc1)Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000007603232	569337763	/nfs/dbraw/zinc/33/77/63/569337763.db2.gz	AHELDZVLBGNASO-ZROIWOOFSA-N	-2	0	402.815	4.306	40	0		HIABRL
COc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000226353508	559273622	/nfs/dbraw/zinc/27/36/22/559273622.db2.gz	UVEUFZPMFOOQFG-UHFFFAOYSA-N	-2	0	407.831	4.108	40	0		HIABRL
Cc1ccc(-c2[nH]nc3c2[C@H](c2ccccn2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000004914271	560736529	/nfs/dbraw/zinc/73/65/29/560736529.db2.gz	LZOCLKDOANVSAS-QFIPXVFZSA-N	-2	0	410.433	4.228	40	0		HIABRL
CCc1nnc(S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])o1	ZINC000214861677	569356455	/nfs/dbraw/zinc/35/64/55/569356455.db2.gz	PSNGJUHVIYWDRC-DHDCSXOGSA-N	-2	0	400.412	4.116	40	0		HIABRL
CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H](C(=O)[O-])[C@@H]3C(=O)[O-]	ZINC000003953867	557503723	/nfs/dbraw/zinc/50/37/23/557503723.db2.gz	PXYRCOIAFZBLBN-GBLBNPSVSA-N	-2	0	418.530	4.298	40	0	in-vitro	HIABRL
CCCc1nc(SC(=Cc2cc(Cl)cc(Br)c2[O-])C(=O)[O-])n[nH]1	ZINC000408632904	557575529	/nfs/dbraw/zinc/57/55/29/557575529.db2.gz	UWHMKOPBMFSHJF-YHYXMXQVSA-N	-2	0	418.700	4.097	40	0		HIABRL
CCc1nc(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])n[nH]1	ZINC000408632276	557578231	/nfs/dbraw/zinc/57/82/31/557578231.db2.gz	PMZUDQUPMKOGFM-ZSOIEALJSA-N	-2	0	419.846	4.197	40	0		HIABRL
CCc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])o1	ZINC000214861564	569356463	/nfs/dbraw/zinc/35/64/63/569356463.db2.gz	PGYMHJQWXSRVIZ-DHDCSXOGSA-N	-2	0	400.412	4.116	40	0		HIABRL
CCCc1nc(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])n[nH]1	ZINC000007342301	569337012	/nfs/dbraw/zinc/33/70/12/569337012.db2.gz	YYVFJAJQENDYML-YBEGLDIGSA-N	-2	0	413.455	4.242	40	0		HIABRL
CCc1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])o1	ZINC000007508451	569337684	/nfs/dbraw/zinc/33/76/84/569337684.db2.gz	AZLHWHDJJNNMED-DHDCSXOGSA-N	-2	0	400.412	4.116	40	0		HIABRL
CCc1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)[O-])n[nH]1	ZINC000408631834	557570150	/nfs/dbraw/zinc/57/01/50/557570150.db2.gz	MAWJHUPSSAQMCB-ZSOIEALJSA-N	-2	0	419.846	4.197	40	0		HIABRL
CCc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])o1	ZINC000408633161	557585866	/nfs/dbraw/zinc/58/58/66/557585866.db2.gz	WQVXQZWWJZSBEX-ZSOIEALJSA-N	-2	0	420.830	4.461	40	0		HIABRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)c1	ZINC000223369737	568546700	/nfs/dbraw/zinc/54/67/00/568546700.db2.gz	AIYNSNPVFBJYHR-UHFFFAOYSA-N	-2	0	403.456	4.476	40	0		HIABRL
Cc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])o1	ZINC000211526724	569356108	/nfs/dbraw/zinc/35/61/08/569356108.db2.gz	XNHZXMOQESNPRF-AUWJEWJLSA-N	-2	0	406.803	4.207	40	0		HIABRL