smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-]	ZINC000033253562	558921792	/nfs/dbraw/zinc/92/17/92/558921792.db2.gz	VAEAYDMUEVLBMK-UHFFFAOYSA-N	-2	3	418.559	4.935	50	0		HJAAHL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-]	ZINC000033253496	558921801	/nfs/dbraw/zinc/92/18/01/558921801.db2.gz	ZCLSHBFYOKNCIG-UHFFFAOYSA-N	-2	3	418.559	4.935	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2cccc(F)c2)cc1	ZINC000004928682	559208428	/nfs/dbraw/zinc/20/84/28/559208428.db2.gz	UEUISRCESMBVCV-JOCHJYFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2cccc(F)c2)cc1	ZINC000004928682	559208430	/nfs/dbraw/zinc/20/84/30/559208430.db2.gz	UEUISRCESMBVCV-JOCHJYFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)c1	ZINC000032962200	524457725	/nfs/dbraw/zinc/45/77/25/524457725.db2.gz	BGCIOZZWCKPSMR-UHFFFAOYSA-N	-2	3	416.543	4.573	50	0		HJAAHL
Cc1ccc(S(=O)(=O)[N-]N=c2nc(-c3ccccc3)c3cc(Cl)ccc3[n-]2)cc1	ZINC000017050974	558813105	/nfs/dbraw/zinc/81/31/05/558813105.db2.gz	OLKVCEWQGFGXHI-UHFFFAOYSA-N	-2	3	424.913	4.564	50	0		HJAAHL
CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)[O-]	ZINC000033253364	558921542	/nfs/dbraw/zinc/92/15/42/558921542.db2.gz	ZKGHPRLJQLXRKU-UHFFFAOYSA-N	-2	3	418.559	4.620	50	0		HJAAHL
CC1=Nc2c(c(=O)[n-]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2ccc([O-])c(Cl)c2)S1	ZINC000096117977	568697459	/nfs/dbraw/zinc/69/74/59/568697459.db2.gz	HUNUMULTIMQUBO-MLGOLLRUSA-N	-2	3	407.923	4.552	50	0		HJAAHL
CC1=Nc2c(c(=O)[n-]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccc([O-])c(Cl)c2)S1	ZINC000096117975	568697553	/nfs/dbraw/zinc/69/75/53/568697553.db2.gz	HUNUMULTIMQUBO-WBMJQRKESA-N	-2	3	407.923	4.552	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1c(C)[n-][nH]c1=O	ZINC000008670757	557799433	/nfs/dbraw/zinc/79/94/33/557799433.db2.gz	OETSMWAIDPRSGQ-UHFFFAOYSA-N	-2	3	419.268	4.908	50	0		HJAAHL
O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c1	ZINC000095067840	559079156	/nfs/dbraw/zinc/07/91/56/559079156.db2.gz	QXSFFURZDXELKC-UHFFFAOYSA-N	-2	3	403.843	4.631	50	0		HJAAHL
CC(C)(C)c1cc(N2C(=O)C(c3ccc(F)cc3)=C([O-])C2=C([O-])c2ccccc2)no1	ZINC000136552205	560598504	/nfs/dbraw/zinc/59/85/04/560598504.db2.gz	VSBPWAUWPPXJAW-HXUWFJFHSA-N	-2	3	420.440	4.679	50	0		HJAAHL
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-]	ZINC000033253552	558921716	/nfs/dbraw/zinc/92/17/16/558921716.db2.gz	PALDRTIXXMWMDJ-UHFFFAOYSA-N	-2	3	418.559	4.737	50	0		HJAAHL
Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccccc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000004928689	559208574	/nfs/dbraw/zinc/20/85/74/559208574.db2.gz	UADHLQCUBKDLGB-HSZRJFAPSA-N	-2	3	409.445	4.833	50	0		HJAAHL
Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccccc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000004928689	559208576	/nfs/dbraw/zinc/20/85/76/559208576.db2.gz	UADHLQCUBKDLGB-HSZRJFAPSA-N	-2	3	409.445	4.833	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2cccc(Cl)c2Cl)o1)c1c(C)[n-][nH]c1=O	ZINC000019974229	558317367	/nfs/dbraw/zinc/31/73/67/558317367.db2.gz	QWPYHFMYIZJGEN-UHFFFAOYSA-N	-2	3	419.268	4.908	50	0		HJAAHL
Cc1ccc(-c2n[n-]c3c2[C@H](c2ccccc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000004928693	559208525	/nfs/dbraw/zinc/20/85/25/559208525.db2.gz	UADHLQCUBKDLGB-QHCPKHFHSA-N	-2	3	409.445	4.833	50	0		HJAAHL
Cc1ccc(-c2[n-]nc3c2[C@H](c2ccccc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000004928693	559208526	/nfs/dbraw/zinc/20/85/26/559208526.db2.gz	UADHLQCUBKDLGB-QHCPKHFHSA-N	-2	3	409.445	4.833	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1c(C)[n-][nH]c1=O	ZINC000008934947	557815746	/nfs/dbraw/zinc/81/57/46/557815746.db2.gz	ZWYMDMQKRAQNCD-UHFFFAOYSA-N	-2	3	418.375	4.620	50	0		HJAAHL
CC1=Nc2c(c(=O)[n-]n2[C@H]2CCOC(C)(C)C2)[C@H](c2ccc([O-])c(Cl)c2)S1	ZINC000096117976	568697529	/nfs/dbraw/zinc/69/75/29/568697529.db2.gz	HUNUMULTIMQUBO-LRDDRELGSA-N	-2	3	407.923	4.552	50	0		HJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1	ZINC000033253581	558921797	/nfs/dbraw/zinc/92/17/97/558921797.db2.gz	KHDRCNFIJFOUNV-UHFFFAOYSA-N	-2	3	418.559	4.612	50	0		HJAAHL
O=C([O-])c1sccc1Oc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000008857288	569390631	/nfs/dbraw/zinc/39/06/31/569390631.db2.gz	QIWUNWLHFGPBIC-UHFFFAOYSA-N	-2	3	409.872	4.693	50	0		HJAAHL
Cc1ccccc1S(=O)(=O)[N-]N=c1nc(-c2ccccc2)c2ccc(Cl)cc2[n-]1	ZINC000328599226	569416263	/nfs/dbraw/zinc/41/62/63/569416263.db2.gz	QRNCVJYAEBXMTK-UHFFFAOYSA-N	-2	3	424.913	4.564	50	0		HJAAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)cc2C(=O)[O-])cc1	ZINC000033007296	558827951	/nfs/dbraw/zinc/82/79/51/558827951.db2.gz	NGMBNLFQDRVQAO-UHFFFAOYSA-N	-2	3	416.543	4.689	50	0		HJAAHL
CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)cc2C(=O)[O-])cc1	ZINC000033007427	558828345	/nfs/dbraw/zinc/82/83/45/558828345.db2.gz	KAWRQCFTDFFLPA-UHFFFAOYSA-N	-2	3	416.543	4.519	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2ccc(F)cc2)cc1	ZINC000004928671	559208452	/nfs/dbraw/zinc/20/84/52/559208452.db2.gz	JLYMUDGOIIEHMR-JOCHJYFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2ccc(F)cc2)cc1	ZINC000004928671	559208454	/nfs/dbraw/zinc/20/84/54/559208454.db2.gz	JLYMUDGOIIEHMR-JOCHJYFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
COC(=O)C[C@H](c1ccccc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000085877948	569009656	/nfs/dbraw/zinc/00/96/56/569009656.db2.gz	OTSDTXFYHDCDNR-LJQANCHMSA-N	-2	3	416.429	4.566	50	0	biogenic	HJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)c(C)c1	ZINC000032962180	525605347	/nfs/dbraw/zinc/60/53/47/525605347.db2.gz	RGHXHQODRCMHNP-UHFFFAOYSA-N	-2	3	416.543	4.573	50	0		HJAAHL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)cc1C(=O)[O-]	ZINC000033253510	558921701	/nfs/dbraw/zinc/92/17/01/558921701.db2.gz	ONMSTIQTVHCAOK-UHFFFAOYSA-N	-2	3	424.950	4.774	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1	ZINC000004928675	559208374	/nfs/dbraw/zinc/20/83/74/559208374.db2.gz	HVXOGVNAMZQMGT-JOCHJYFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1	ZINC000004928675	559208376	/nfs/dbraw/zinc/20/83/76/559208376.db2.gz	HVXOGVNAMZQMGT-JOCHJYFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(C)c2)cc1C(=O)[O-]	ZINC000033253334	558921234	/nfs/dbraw/zinc/92/12/34/558921234.db2.gz	VWLXWSUCTXFPBX-UHFFFAOYSA-N	-2	3	424.522	4.521	50	0		HJAAHL
CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-]	ZINC000033253371	558921427	/nfs/dbraw/zinc/92/14/27/558921427.db2.gz	SVLCXUJGOIIKOE-UHFFFAOYSA-N	-2	3	418.559	4.719	50	0		HJAAHL
Cc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3ccc(C4CCCCC4)cc3)c2)n1	ZINC000058363208	558922002	/nfs/dbraw/zinc/92/20/02/558922002.db2.gz	AVWCJBZZLIOSJZ-UHFFFAOYSA-N	-2	3	423.538	4.594	50	0		HJAAHL
Cc1ccc([C@@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000004928666	559208382	/nfs/dbraw/zinc/20/83/82/559208382.db2.gz	WHEACYVMMJXYPE-HSZRJFAPSA-N	-2	3	409.445	4.833	50	0		HJAAHL
Cc1ccc([C@@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000004928666	559208385	/nfs/dbraw/zinc/20/83/85/559208385.db2.gz	WHEACYVMMJXYPE-HSZRJFAPSA-N	-2	3	409.445	4.833	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2ccc(F)cc2)cc1	ZINC000004928672	559208412	/nfs/dbraw/zinc/20/84/12/559208412.db2.gz	JLYMUDGOIIEHMR-QFIPXVFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2ccc(F)cc2)cc1	ZINC000004928672	559208413	/nfs/dbraw/zinc/20/84/13/559208413.db2.gz	JLYMUDGOIIEHMR-QFIPXVFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
COC(=O)C[C@@H](c1ccccc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114088	568693704	/nfs/dbraw/zinc/69/37/04/568693704.db2.gz	AAAAWQOPBUPWEV-KRWDZBQOSA-N	-2	3	416.429	4.566	50	0	biogenic	HJAAHL
CCCc1cc(=O)[n-]c(S[C@@H](C)c2nc(=O)c3c(-c4ccccc4)csc3[n-]2)n1	ZINC000009816690	571286046	/nfs/dbraw/zinc/28/60/46/571286046.db2.gz	IYNIJHIRYYANOG-LBPRGKRZSA-N	-2	3	424.551	4.541	50	0		HJAAHL
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)cc1C(=O)[O-]	ZINC000033253575	558921659	/nfs/dbraw/zinc/92/16/59/558921659.db2.gz	MNJAJNWDYCBMMG-UHFFFAOYSA-N	-2	3	424.950	4.774	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(C)[n-][nH]c1=O	ZINC000008670655	557799517	/nfs/dbraw/zinc/79/95/17/557799517.db2.gz	YSOIASSDULPARY-UHFFFAOYSA-N	-2	3	419.268	4.908	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2cccc(F)c2)cc1	ZINC000004928686	559208359	/nfs/dbraw/zinc/20/83/59/559208359.db2.gz	UEUISRCESMBVCV-QFIPXVFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2cccc(F)c2)cc1	ZINC000004928686	559208361	/nfs/dbraw/zinc/20/83/61/559208361.db2.gz	UEUISRCESMBVCV-QFIPXVFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
Cc1ccc([C@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000004928667	559208420	/nfs/dbraw/zinc/20/84/20/559208420.db2.gz	WHEACYVMMJXYPE-QHCPKHFHSA-N	-2	3	409.445	4.833	50	0		HJAAHL
Cc1ccc([C@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000004928667	559208422	/nfs/dbraw/zinc/20/84/22/559208422.db2.gz	WHEACYVMMJXYPE-QHCPKHFHSA-N	-2	3	409.445	4.833	50	0		HJAAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)c(=O)[n-]c1=S	ZINC000101767045	560799880	/nfs/dbraw/zinc/79/98/80/560799880.db2.gz	CGHKAHQOGWTNSY-CQSZACIVSA-N	-2	3	401.538	4.568	50	0		HJAAHL
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/[N-]C(=O)N(c3cccc(Cl)c3)C2=O)o1	ZINC000003652672	568866528	/nfs/dbraw/zinc/86/65/28/568866528.db2.gz	KZQIMKSYYSWQBO-WOJGMQOQSA-N	-2	3	422.824	4.704	50	0		HJAAHL
CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)c(C(=O)[O-])c1	ZINC000033007324	558827892	/nfs/dbraw/zinc/82/78/92/558827892.db2.gz	YUSYPXGIZFYQJX-UHFFFAOYSA-N	-2	3	418.559	4.620	50	0		HJAAHL
Cc1ccccc1S(=O)(=O)[N-]c1ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c1	ZINC000033253588	558921647	/nfs/dbraw/zinc/92/16/47/558921647.db2.gz	PQTUULLQMBMGLY-UHFFFAOYSA-N	-2	3	418.559	4.612	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2ccccc2F)cc1	ZINC000004928679	559208459	/nfs/dbraw/zinc/20/84/59/559208459.db2.gz	HVXOGVNAMZQMGT-QFIPXVFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2ccccc2F)cc1	ZINC000004928679	559208461	/nfs/dbraw/zinc/20/84/61/559208461.db2.gz	HVXOGVNAMZQMGT-QFIPXVFZSA-N	-2	3	413.408	4.664	50	0		HJAAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(C)CC3)cc2C(=O)[O-])cc1	ZINC000033007293	568510195	/nfs/dbraw/zinc/51/01/95/568510195.db2.gz	YDGRUKWAZBAMAS-UHFFFAOYSA-N	-2	3	416.543	4.545	50	0		HJAAHL
COC(=O)C[C@@H](c1cccs1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096114517	568694283	/nfs/dbraw/zinc/69/42/83/568694283.db2.gz	ODYFTNZMXYODHJ-INIZCTEOSA-N	-2	3	422.458	4.628	50	0	biogenic	HJAAHL
O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=N[N-]c1nc(-c2cc3ccccc3o2)cs1	ZINC000252601409	569060733	/nfs/dbraw/zinc/06/07/33/569060733.db2.gz	DZZFKLHPLMXRBH-UHFFFAOYSA-N	-2	3	422.422	4.560	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2cccs2)cc1	ZINC000000626683	557022956	/nfs/dbraw/zinc/02/29/56/557022956.db2.gz	MROCJNRJYNHDNK-FQEVSTJZSA-N	-2	3	401.447	4.586	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2cccs2)cc1	ZINC000000626683	557022959	/nfs/dbraw/zinc/02/29/59/557022959.db2.gz	MROCJNRJYNHDNK-FQEVSTJZSA-N	-2	3	401.447	4.586	50	0		HJAAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c(=O)[n-]c1=S	ZINC000101767040	560799918	/nfs/dbraw/zinc/79/99/18/560799918.db2.gz	CGHKAHQOGWTNSY-AWEZNQCLSA-N	-2	3	401.538	4.568	50	0		HJAAHL
O=C([O-])c1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCCCCC2)cc1	ZINC000079491573	569432546	/nfs/dbraw/zinc/43/25/46/569432546.db2.gz	KXGKZFBQOAVYSF-QGZVFWFLSA-N	-2	3	401.488	4.606	50	0		HJAAHL
O=c1cc(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cc(-c2ccccc2[O-])n1	ZINC000004957740	558781255	/nfs/dbraw/zinc/78/12/55/558781255.db2.gz	DUSWXRBOOHTAAE-UHFFFAOYSA-N	-2	3	406.445	4.662	50	0		HJAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1C(=O)[O-]	ZINC000033253315	558921186	/nfs/dbraw/zinc/92/11/86/558921186.db2.gz	RDLMTXXXMKZUQP-UHFFFAOYSA-N	-2	3	424.522	4.521	50	0		HJAAHL
COC(=O)C[C@H](c1ccccc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114089	568693487	/nfs/dbraw/zinc/69/34/87/568693487.db2.gz	AAAAWQOPBUPWEV-QGZVFWFLSA-N	-2	3	416.429	4.566	50	0	biogenic	HJAAHL
COC(=O)C[C@@H](c1ccccc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000085877942	569009643	/nfs/dbraw/zinc/00/96/43/569009643.db2.gz	OTSDTXFYHDCDNR-IBGZPJMESA-N	-2	3	416.429	4.566	50	0	biogenic	HJAAHL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-]	ZINC000033253487	558921513	/nfs/dbraw/zinc/92/15/13/558921513.db2.gz	SODCTGMZRDBRBZ-UHFFFAOYSA-N	-2	3	418.559	4.737	50	0		HJAAHL
CC(C)(C)c1cc(N2C(=O)C(c3ccc(F)cc3)=C([O-])C2=C([O-])c2ccccc2)no1	ZINC000136552239	560598496	/nfs/dbraw/zinc/59/84/96/560598496.db2.gz	VSBPWAUWPPXJAW-FQEVSTJZSA-N	-2	3	420.440	4.679	50	0		HJAAHL
Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccccc3)cc(-c3ccccc3[O-])n2)cc1	ZINC000036656497	569216764	/nfs/dbraw/zinc/21/67/64/569216764.db2.gz	VXVGHKSETCDIQI-UHFFFAOYSA-N	-2	3	417.490	4.625	50	0		HJAAHL
CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-]	ZINC000033253361	558921594	/nfs/dbraw/zinc/92/15/94/558921594.db2.gz	USXLYXUPXHXTEU-UHFFFAOYSA-N	-2	3	404.532	4.545	50	0		HJAAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(C)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253437	558921604	/nfs/dbraw/zinc/92/16/04/558921604.db2.gz	OWZGOPCESYMJJB-UHFFFAOYSA-N	-2	3	416.543	4.545	50	0		HJAAHL
COC(=O)C[C@@H](c1ccsc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114000	568693717	/nfs/dbraw/zinc/69/37/17/568693717.db2.gz	PWSHPGSHAZDNME-HNNXBMFYSA-N	-2	3	422.458	4.628	50	0	biogenic	HJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2cccc(Cl)c2)cc1	ZINC000252494636	569290761	/nfs/dbraw/zinc/29/07/61/569290761.db2.gz	OARJEEXMCWXZMX-UHFFFAOYSA-N	-2	3	424.888	4.573	50	0		HJAAHL
O=C([O-])c1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCCCCC2)cc1	ZINC000079491578	569432541	/nfs/dbraw/zinc/43/25/41/569432541.db2.gz	KXGKZFBQOAVYSF-KRWDZBQOSA-N	-2	3	401.488	4.606	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(OCc2ccc(Cl)cc2)c1	ZINC000008396401	557785842	/nfs/dbraw/zinc/78/58/42/557785842.db2.gz	XOHZLXCKDOICNT-UHFFFAOYSA-N	-2	3	424.888	4.573	50	0		HJAAHL
COC(=O)C[C@H](c1ccsc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096115081	568694539	/nfs/dbraw/zinc/69/45/39/568694539.db2.gz	CCQKIALDOBRBLY-QGZVFWFLSA-N	-2	3	422.458	4.628	50	0	biogenic	HJAAHL
O=c1oc2cc([O-])ccc2cc1-c1nnc([N-]c2ccccc2Br)s1	ZINC000009246785	571241444	/nfs/dbraw/zinc/24/14/44/571241444.db2.gz	PQDGKDWBNLEJLN-UHFFFAOYSA-N	-2	3	416.256	4.523	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(OCc2ccccc2Cl)c1	ZINC000020033487	526527850	/nfs/dbraw/zinc/52/78/50/526527850.db2.gz	QJQNBZOTGFHXIH-UHFFFAOYSA-N	-2	3	424.888	4.573	50	0		HJAAHL
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-]	ZINC000033253573	558921679	/nfs/dbraw/zinc/92/16/79/558921679.db2.gz	XEVCGDULROJSJM-UHFFFAOYSA-N	-2	3	418.559	4.737	50	0		HJAAHL
COC(=O)C[C@H](c1cccs1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096114518	568694262	/nfs/dbraw/zinc/69/42/62/568694262.db2.gz	ODYFTNZMXYODHJ-MRXNPFEDSA-N	-2	3	422.458	4.628	50	0	biogenic	HJAAHL
CCCc1cc(=O)[n-]c(S[C@H](C)c2nc(=O)c3c(-c4ccccc4)csc3[n-]2)n1	ZINC000009816695	571286081	/nfs/dbraw/zinc/28/60/81/571286081.db2.gz	IYNIJHIRYYANOG-GFCCVEGCSA-N	-2	3	424.551	4.541	50	0		HJAAHL
COC(=O)C[C@H](c1ccsc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114001	568693600	/nfs/dbraw/zinc/69/36/00/568693600.db2.gz	PWSHPGSHAZDNME-OAHLLOKOSA-N	-2	3	422.458	4.628	50	0	biogenic	HJAAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1	ZINC000032962186	524017090	/nfs/dbraw/zinc/01/70/90/524017090.db2.gz	CXKAMBLLVAQXHA-UHFFFAOYSA-N	-2	3	416.543	4.519	50	0		HJAAHL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Cl)c1[O-]	ZINC000038165763	568974032	/nfs/dbraw/zinc/97/40/32/568974032.db2.gz	MCKYZAHVGJTDLS-XFFZJAGNSA-N	-2	3	421.236	4.604	50	0		HJAAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)c(C(=O)[O-])c2)cc1	ZINC000015729572	568980186	/nfs/dbraw/zinc/98/01/86/568980186.db2.gz	HABCCAPFGLHNLF-UHFFFAOYSA-N	-2	3	416.543	4.689	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2ccc(Cl)cc2)cc1	ZINC000020083944	558331016	/nfs/dbraw/zinc/33/10/16/558331016.db2.gz	KITHKMRLVISMGS-UHFFFAOYSA-N	-2	3	424.888	4.573	50	0		HJAAHL
O=c1[n-]c(-c2cc(Br)ccc2[O-])nc2c1Cc1c(ccc3ccccc31)O2	ZINC000009290426	571245485	/nfs/dbraw/zinc/24/54/85/571245485.db2.gz	BSKZMUIBLWJOER-UHFFFAOYSA-N	-2	3	421.250	4.755	50	0		HJAAHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)cc1	ZINC000095067842	559079182	/nfs/dbraw/zinc/07/91/82/559079182.db2.gz	OMOBIVNVBIPQNK-UHFFFAOYSA-N	-2	3	403.843	4.631	50	0		HJAAHL
COC(=O)C[C@@H](c1ccsc1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096115080	568694607	/nfs/dbraw/zinc/69/46/07/568694607.db2.gz	CCQKIALDOBRBLY-KRWDZBQOSA-N	-2	3	422.458	4.628	50	0	biogenic	HJAAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2cccs2)cc1	ZINC000000626686	557022855	/nfs/dbraw/zinc/02/28/55/557022855.db2.gz	MROCJNRJYNHDNK-HXUWFJFHSA-N	-2	3	401.447	4.586	50	0		HJAAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2cccs2)cc1	ZINC000000626686	557022859	/nfs/dbraw/zinc/02/28/59/557022859.db2.gz	MROCJNRJYNHDNK-HXUWFJFHSA-N	-2	3	401.447	4.586	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2ccccc2Cl)cc1	ZINC000020119967	558337058	/nfs/dbraw/zinc/33/70/58/558337058.db2.gz	JDQCKUXMFCFIQO-UHFFFAOYSA-N	-2	3	424.888	4.573	50	0		HJAAHL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-]	ZINC000033253508	558921745	/nfs/dbraw/zinc/92/17/45/558921745.db2.gz	YZHDDDQUMOCFAN-UHFFFAOYSA-N	-2	3	418.559	4.737	50	0		HJAAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(F)cc3)C2)c(=O)[n-]c1=S	ZINC000101495097	560796134	/nfs/dbraw/zinc/79/61/34/560796134.db2.gz	UIBNIKKPNKSPLI-MRXNPFEDSA-N	-2	3	413.499	4.645	50	0		HJAAHL
O=C(Nc1cc(Cl)ccc1[O-])c1ccc(C(=O)Nc2cc(Cl)ccc2[O-])cc1	ZINC000002849880	557403859	/nfs/dbraw/zinc/40/38/59/557403859.db2.gz	QORGPXATKVBYRB-UHFFFAOYSA-N	-2	3	417.248	4.909	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1OCc1ccccc1Cl	ZINC000009019867	557819831	/nfs/dbraw/zinc/81/98/31/557819831.db2.gz	DCSJHQNPCSKXEF-UHFFFAOYSA-N	-2	3	424.888	4.573	50	0		HJAAHL
CCOc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc(CC)cc3)n2)c1[O-]	ZINC000020492327	558378531	/nfs/dbraw/zinc/37/85/31/558378531.db2.gz	URFWYUBRJLDDGN-UHFFFAOYSA-N	-2	3	403.438	4.657	50	0		HJAAHL
CC1=Nc2c(c(=O)[n-]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccc([O-])c(Cl)c2)S1	ZINC000096117978	568697519	/nfs/dbraw/zinc/69/75/19/568697519.db2.gz	HUNUMULTIMQUBO-BLLLJJGKSA-N	-2	3	407.923	4.552	50	0		HJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1C	ZINC000032962181	525605203	/nfs/dbraw/zinc/60/52/03/525605203.db2.gz	ZLFZDVZFSITHHZ-UHFFFAOYSA-N	-2	3	416.543	4.573	50	0		HJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1OCc1ccc(Cl)cc1	ZINC000020103900	558332912	/nfs/dbraw/zinc/33/29/12/558332912.db2.gz	SECPBKPILAELHM-UHFFFAOYSA-N	-2	3	424.888	4.573	50	0		HJAAHL
O=C([O-])c1ccc2[n-]c(-c3cc4ccc(OCc5ccccc5)cc4oc3=O)nc2c1	ZINC000004370965	558479997	/nfs/dbraw/zinc/47/99/97/558479997.db2.gz	QUIJELDUGVMQOC-UHFFFAOYSA-N	-2	3	412.401	4.614	50	0		HJAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2C)cc1C(=O)[O-]	ZINC000033253326	558921265	/nfs/dbraw/zinc/92/12/65/558921265.db2.gz	GMYUXQPLJJLVLO-UHFFFAOYSA-N	-2	3	424.522	4.521	50	0		HJAAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c(=O)[n-]c1=S	ZINC000101495094	560796111	/nfs/dbraw/zinc/79/61/11/560796111.db2.gz	UIBNIKKPNKSPLI-INIZCTEOSA-N	-2	3	413.499	4.645	50	0		HJAAHL