smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1	ZINC000020104204	555636253	/nfs/dbraw/zinc/63/62/53/555636253.db2.gz	BROILOLVPBIORR-UHFFFAOYSA-N	-2	3	488.587	3.833	40	0		JHABHL
CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1	ZINC000012484482	555986672	/nfs/dbraw/zinc/98/66/72/555986672.db2.gz	OVJUMKKXJONRTI-UHFFFAOYSA-N	-2	3	489.575	3.645	40	0		JHABHL
C[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	ZINC000072320608	560077970	/nfs/dbraw/zinc/07/79/70/560077970.db2.gz	WNQOJADRYQERDA-SBYKUYPGSA-N	-2	3	457.567	3.728	40	0	biogenic,in-vitro	JHABHL
C[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	ZINC000072320606	560077993	/nfs/dbraw/zinc/07/79/93/560077993.db2.gz	WNQOJADRYQERDA-LOUOFTHPSA-N	-2	3	457.567	3.728	40	0	biogenic,in-vitro	JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1F	ZINC000408694015	570016682	/nfs/dbraw/zinc/01/66/82/570016682.db2.gz	HEFLAVSUPVVSIU-UHFFFAOYSA-N	-2	3	450.513	3.744	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1F	ZINC000408694034	570016685	/nfs/dbraw/zinc/01/66/85/570016685.db2.gz	HMATZMDYFUVYRP-UHFFFAOYSA-N	-2	3	480.539	3.753	40	0		JHABHL
CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	ZINC000408548410	570194242	/nfs/dbraw/zinc/19/42/42/570194242.db2.gz	QZKNBMMNQMFPNB-UHFFFAOYSA-N	-2	3	479.967	3.765	40	0		JHABHL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCC(=O)[O-])cc2)C(=O)[O-])n[n-]1	ZINC000408630961	569982538	/nfs/dbraw/zinc/98/25/38/569982538.db2.gz	FBOUGWBSDDNUPY-PXNMLYILSA-N	-3	3	461.883	3.815	40	0		JHABHL
COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)ccc1F	ZINC000408693933	570016551	/nfs/dbraw/zinc/01/65/51/570016551.db2.gz	CELOHZULZLQQAG-UHFFFAOYSA-N	-2	3	450.513	3.744	40	0		JHABHL
CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(OC)cc1	ZINC000035171418	569677311	/nfs/dbraw/zinc/67/73/11/569677311.db2.gz	MFZDGZWKEHKAPS-UHFFFAOYSA-N	-2	3	478.505	3.555	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(C)C	ZINC000408682561	570012980	/nfs/dbraw/zinc/01/29/80/570012980.db2.gz	ZEIMARWVVRPKBW-UHFFFAOYSA-N	-2	3	467.594	3.877	40	0		JHABHL
Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2OCC(=O)[O-])c(C)c1	ZINC000009500748	555285312	/nfs/dbraw/zinc/28/53/12/555285312.db2.gz	IVMLNIBWUHXTQG-SDHOMARFSA-N	-2	3	472.497	3.818	40	0		JHABHL
Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2OCC(=O)[O-])c(C)c1	ZINC000035375833	569684770	/nfs/dbraw/zinc/68/47/70/569684770.db2.gz	IVMLNIBWUHXTQG-SDHSZQHLSA-N	-2	3	472.497	3.818	40	0		JHABHL
O=C([O-])c1ccc(-n2c([O-])c3n(-c4ccccc4)[n-]c(C(=O)c4ccc(Cl)cc4)c-3c2=O)cc1	ZINC000100354621	569757932	/nfs/dbraw/zinc/75/79/32/569757932.db2.gz	NFJRTSMFTWSKQO-FPOVZHCZSA-N	-3	3	473.872	3.655	40	0		JHABHL
Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c1	ZINC000216237708	569877920	/nfs/dbraw/zinc/87/79/20/569877920.db2.gz	KRTSHADVNVNDIF-UHFFFAOYSA-N	-2	3	485.587	3.723	40	0		JHABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1	ZINC000216412077	569878747	/nfs/dbraw/zinc/87/87/47/569878747.db2.gz	GBSDXHMHSDWSHE-UHFFFAOYSA-N	-2	3	474.560	3.524	40	0		JHABHL
CCc1nc(SC(=Cc2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000408631535	569983098	/nfs/dbraw/zinc/98/30/98/569983098.db2.gz	KCXWSASQCKPOBC-GRSHGNNSSA-N	-2	3	455.492	3.901	40	0		JHABHL
COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)ccc1F	ZINC000408695628	570017954	/nfs/dbraw/zinc/01/79/54/570017954.db2.gz	WWNUATJFXLHOKI-UHFFFAOYSA-N	-2	3	450.513	3.744	40	0		JHABHL
C[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	ZINC000072320605	560077997	/nfs/dbraw/zinc/07/79/97/560077997.db2.gz	WNQOJADRYQERDA-GLEWNIQMSA-N	-2	3	457.567	3.728	40	0	biogenic,in-vitro	JHABHL
CCCc1nc(SC(=Cc2cc(Br)c(I)o2)C(=O)[O-])n[n-]1	ZINC000408633032	569984205	/nfs/dbraw/zinc/98/42/05/569984205.db2.gz	VCXQZAPCKZLZBJ-YVMONPNESA-N	-2	3	484.113	3.935	40	0		JHABHL
C[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1=O	ZINC000253407524	560040210	/nfs/dbraw/zinc/04/02/10/560040210.db2.gz	WNQOJADRYQERDA-VLXOOMSBSA-N	-2	3	457.567	3.728	40	0	biogenic,in-vitro	JHABHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000101406765	569796818	/nfs/dbraw/zinc/79/68/18/569796818.db2.gz	VQAQTEGJPJJIFO-AEFFLSMTSA-N	-2	3	460.715	3.734	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1F	ZINC000408694962	570017433	/nfs/dbraw/zinc/01/74/33/570017433.db2.gz	MXTZUHZZLUJSAH-UHFFFAOYSA-N	-2	3	450.513	3.744	40	0		JHABHL
C[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	ZINC000253407515	291514863	/nfs/dbraw/zinc/51/48/63/291514863.db2.gz	WNQOJADRYQERDA-DHPOYRCKSA-N	-2	3	457.567	3.728	40	0	biogenic,in-vitro	JHABHL
CN(C)c1ccc(C(c2c([O-])c3ccc([O-])cc3oc2=O)c2c([O-])c3ccc([O-])cc3oc2=O)cc1	ZINC000004522535	194391493	/nfs/dbraw/zinc/39/14/93/194391493.db2.gz	WCIMSRXMXDJFGX-UHFFFAOYSA-N	-4	3	487.464	3.968	40	0		JHABHL
CN(C)c1ccc(C(c2c([O-])c3ccc([O-])cc3oc2=O)c2c([O-])c3ccc(O)cc3oc2=O)cc1	ZINC000004522535	194391495	/nfs/dbraw/zinc/39/14/95/194391495.db2.gz	WCIMSRXMXDJFGX-UHFFFAOYSA-N	-3	3	487.464	3.968	40	0		JHABHL
Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc4c([O-])cc(S(=O)(=O)[O-])cc4c3)cc2)cc1	ZINC000001577001	553979162	/nfs/dbraw/zinc/97/91/62/553979162.db2.gz	ZRLIGKOKBJUIIR-UHFFFAOYSA-N	-2	3	477.498	3.879	40	0		JHABHL
CCOc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2C(=O)[O-])c1	ZINC000013811226	555627573	/nfs/dbraw/zinc/62/75/73/555627573.db2.gz	MXEXZYNIEJUBQB-VJBWXMMDSA-N	-2	3	458.470	3.835	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1	ZINC000014223852	555734720	/nfs/dbraw/zinc/73/47/20/555734720.db2.gz	NNWCWDACDQFMAZ-UHFFFAOYSA-N	-2	3	452.941	3.950	40	0		JHABHL
O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000038773250	569807954	/nfs/dbraw/zinc/80/79/54/569807954.db2.gz	SXPVVRHUYWVSKB-UHFFFAOYSA-N	-2	3	473.363	3.526	40	0		JHABHL
CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000103769362	569837940	/nfs/dbraw/zinc/83/79/40/569837940.db2.gz	HVMBBMCYZIQFID-WBVHZDCISA-N	-2	3	491.139	3.535	40	0		JHABHL
COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)ccc1F	ZINC000408695170	570017674	/nfs/dbraw/zinc/01/76/74/570017674.db2.gz	LUUITYGGWLTTSP-UHFFFAOYSA-N	-2	3	454.476	3.575	40	0		JHABHL
COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)ccc1F	ZINC000408695642	570017963	/nfs/dbraw/zinc/01/79/63/570017963.db2.gz	SLGWYMNDZBROLB-UHFFFAOYSA-N	-2	3	450.513	3.744	40	0		JHABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1	ZINC000020050142	555619322	/nfs/dbraw/zinc/61/93/22/555619322.db2.gz	ZMHUQVXJKATDRE-UHFFFAOYSA-N	-2	3	488.587	3.833	40	0		JHABHL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(F)cccc3Cl)cc2)n1	ZINC000030859452	556381361	/nfs/dbraw/zinc/38/13/61/556381361.db2.gz	CIGVYDMTFUFNAR-UHFFFAOYSA-N	-2	3	484.962	3.629	40	0		JHABHL
Cc1cc(C(F)(F)F)nn1C[C@H](C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl	ZINC000036614957	569778287	/nfs/dbraw/zinc/77/82/87/569778287.db2.gz	FMWLWIRUWCQEBJ-MRVPVSSYSA-N	-2	3	474.288	3.830	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1OC	ZINC000409023944	570103793	/nfs/dbraw/zinc/10/37/93/570103793.db2.gz	FRIYRWVGZLIUHZ-UHFFFAOYSA-N	-2	3	462.549	3.614	40	0		JHABHL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1	ZINC000059132900	195389730	/nfs/dbraw/zinc/38/97/30/195389730.db2.gz	UAEWQVCUOPLQCP-UHFFFAOYSA-N	-2	3	459.549	3.555	40	0		JHABHL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1	ZINC000014224048	555734758	/nfs/dbraw/zinc/73/47/58/555734758.db2.gz	JHTMNDGEXWYXEN-UHFFFAOYSA-N	-2	3	459.549	3.555	40	0		JHABHL
CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])cc(I)c1[O-]	ZINC000408632206	569983594	/nfs/dbraw/zinc/98/35/94/569983594.db2.gz	ORMNGINSMWWOFI-XFFZJAGNSA-N	-2	3	462.265	3.559	40	0		JHABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1	ZINC000020454432	522048051	/nfs/dbraw/zinc/04/80/51/522048051.db2.gz	MWHYOGPEBNEUHG-UHFFFAOYSA-N	-2	3	488.587	3.833	40	0		JHABHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000033691482	569630842	/nfs/dbraw/zinc/63/08/42/569630842.db2.gz	VQAQTEGJPJJIFO-WMZOPIPTSA-N	-2	3	460.715	3.734	40	0		JHABHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000033691482	569630843	/nfs/dbraw/zinc/63/08/43/569630843.db2.gz	VQAQTEGJPJJIFO-WMZOPIPTSA-N	-2	3	460.715	3.734	40	0		JHABHL
CCCc1nc(SC(=Cc2cc(I)c(OC)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000408631146	569982694	/nfs/dbraw/zinc/98/26/94/569982694.db2.gz	FGKKNQJNDRVORP-WQLSENKSSA-N	-2	3	475.308	3.597	40	0		JHABHL
O=S(=O)(Cc1ccc(Cl)cc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000020461163	527190446	/nfs/dbraw/zinc/19/04/46/527190446.db2.gz	TZCHPZMDQOELKM-UHFFFAOYSA-N	-2	3	473.363	3.526	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1Cl	ZINC000014153587	555709749	/nfs/dbraw/zinc/70/97/49/555709749.db2.gz	HLHLYMBCDOAGAP-UHFFFAOYSA-N	-2	3	452.941	3.950	40	0		JHABHL
CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OCC	ZINC000096193443	569737283	/nfs/dbraw/zinc/73/72/83/569737283.db2.gz	KBBXBUJYWJOIEA-UHFFFAOYSA-N	-2	3	451.321	3.901	40	0		JHABHL
CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000103769358	569837971	/nfs/dbraw/zinc/83/79/71/569837971.db2.gz	HVMBBMCYZIQFID-NVXWUHKLSA-N	-2	3	491.139	3.535	40	0		JHABHL
Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2OCC(=O)[O-])c(C)c1	ZINC000013806035	555623388	/nfs/dbraw/zinc/62/33/88/555623388.db2.gz	IVMLNIBWUHXTQG-DSITVLBTSA-N	-2	3	472.497	3.818	40	0		JHABHL
COc1cc(C=C(NC(=O)c2ccccc2)c2nc3c([n-]2)[n-]c(=S)[nH]c3=O)cc(OC)c1OC	ZINC000016953111	556184154	/nfs/dbraw/zinc/18/41/54/556184154.db2.gz	MLZCQCBZBHPDFW-ZROIWOOFSA-N	-2	3	479.518	3.675	40	0		JHABHL
CCOc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2C(=O)[O-])c1	ZINC000009345313	555111210	/nfs/dbraw/zinc/11/12/10/555111210.db2.gz	MXEXZYNIEJUBQB-VABKMULXSA-N	-2	3	458.470	3.835	40	0		JHABHL
CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1C(=O)[O-]	ZINC000009346198	555113040	/nfs/dbraw/zinc/11/30/40/555113040.db2.gz	NMPBEPIWKKUHAG-VJBWXMMDSA-N	-2	3	458.470	3.835	40	0		JHABHL
Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)cc1C	ZINC000014153852	555710264	/nfs/dbraw/zinc/71/02/64/555710264.db2.gz	SJCQXXADALYROB-UHFFFAOYSA-N	-2	3	473.576	3.728	40	0		JHABHL
Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)ccc1N1CCCC1=O	ZINC000038754527	569806830	/nfs/dbraw/zinc/80/68/30/569806830.db2.gz	PUWWVTGBDYOHAK-UHFFFAOYSA-N	-2	3	485.587	3.723	40	0		JHABHL
O=S(=O)(Cc1ccc(Br)cc1)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000216391882	569878589	/nfs/dbraw/zinc/87/85/89/569878589.db2.gz	BHKNBTMLVWNXNS-UHFFFAOYSA-N	-2	3	482.381	3.587	40	0		JHABHL
COc1ccc(CCNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C(=O)[O-])cc1OC	ZINC000217638432	569880782	/nfs/dbraw/zinc/88/07/82/569880782.db2.gz	WOAYCFKOFIELLY-UHFFFAOYSA-N	-2	3	456.520	3.857	40	0		JHABHL
CCc1nc(SC(=Cc2cc(Br)c(I)o2)C(=O)[O-])n[n-]1	ZINC000408631449	569982998	/nfs/dbraw/zinc/98/29/98/569982998.db2.gz	JFBRAPFLKSWVIM-DAXSKMNVSA-N	-2	3	470.086	3.545	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1OC	ZINC000408912232	570073399	/nfs/dbraw/zinc/07/33/99/570073399.db2.gz	PNDMZWLKZSUUKE-UHFFFAOYSA-N	-2	3	462.549	3.614	40	0		JHABHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1	ZINC000408546253	570193425	/nfs/dbraw/zinc/19/34/25/570193425.db2.gz	DCIIANKTUXZSFS-UHFFFAOYSA-N	-2	3	479.967	3.765	40	0		JHABHL
CCCOc1c(Br)cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OC	ZINC000096193450	129984494	/nfs/dbraw/zinc/98/44/94/129984494.db2.gz	SFTWQNURMWRIGG-UHFFFAOYSA-N	-2	3	451.321	3.901	40	0		JHABHL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCC(=O)[O-])c2)C(=O)[O-])n[n-]1	ZINC000408631902	569983372	/nfs/dbraw/zinc/98/33/72/569983372.db2.gz	NBSAJCYLJGSKAL-PXNMLYILSA-N	-3	3	461.883	3.815	40	0		JHABHL
CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000059416481	195399475	/nfs/dbraw/zinc/39/94/75/195399475.db2.gz	HVMBBMCYZIQFID-RDJZCZTQSA-N	-2	3	491.139	3.535	40	0		JHABHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c(Cl)c1	ZINC000020457330	525218824	/nfs/dbraw/zinc/21/88/24/525218824.db2.gz	JIQRVMXXQSNCGP-UHFFFAOYSA-N	-2	3	479.967	3.765	40	0		JHABHL
CCOc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2C(=O)[O-])c1	ZINC000035848444	569716245	/nfs/dbraw/zinc/71/62/45/569716245.db2.gz	MXEXZYNIEJUBQB-ZLNRFVROSA-N	-2	3	458.470	3.835	40	0		JHABHL
O=C([N-]c1nnc2nc(C=C([O-])c3ccc4ccccc4c3)c(=O)[nH]n12)Nc1ccc(Cl)cc1	ZINC000001592555	194128990	/nfs/dbraw/zinc/12/89/90/194128990.db2.gz	QMYLHOLTQXLAMK-UHFFFAOYSA-N	-2	3	473.880	3.689	40	0		JHABHL
Cc1cc([O-])cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)[O-])c(O)c2)c(O)c1	ZINC000001629864	194129814	/nfs/dbraw/zinc/12/98/14/194129814.db2.gz	ATQPZSQVWCPVGV-UHFFFAOYSA-N	-2	3	468.414	3.571	40	0	biogenic,in-vitro	JHABHL
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n1	ZINC000020483044	525699949	/nfs/dbraw/zinc/69/99/49/525699949.db2.gz	DTVOYBQRMOEFFH-UHFFFAOYSA-N	-2	3	487.390	3.835	40	0		JHABHL
O=S(=O)(Cc1ccc(Cl)c(Cl)c1)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000044838926	527190909	/nfs/dbraw/zinc/19/09/09/527190909.db2.gz	SRKIYOKUAORYRB-UHFFFAOYSA-N	-2	3	473.363	3.526	40	0		JHABHL
CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1C(=O)[O-]	ZINC000013811436	555628162	/nfs/dbraw/zinc/62/81/62/555628162.db2.gz	NMPBEPIWKKUHAG-VABKMULXSA-N	-2	3	458.470	3.835	40	0		JHABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1	ZINC000030856003	556379863	/nfs/dbraw/zinc/37/98/63/556379863.db2.gz	WKLPKRKJTGGXTL-UHFFFAOYSA-N	-2	3	494.978	3.869	40	0		JHABHL
CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1C(=O)[O-]	ZINC000035851513	569716422	/nfs/dbraw/zinc/71/64/22/569716422.db2.gz	NMPBEPIWKKUHAG-ZLNRFVROSA-N	-2	3	458.470	3.835	40	0		JHABHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000101406764	569796845	/nfs/dbraw/zinc/79/68/45/569796845.db2.gz	VQAQTEGJPJJIFO-SJLPKXTDSA-N	-2	3	460.715	3.734	40	0		JHABHL
CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000103769366	569837909	/nfs/dbraw/zinc/83/79/09/569837909.db2.gz	HVMBBMCYZIQFID-DOTOQJQBSA-N	-2	3	491.139	3.535	40	0		JHABHL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1	ZINC000408907467	570071283	/nfs/dbraw/zinc/07/12/83/570071283.db2.gz	OTQJAUWHDXYVGC-UHFFFAOYSA-N	-2	3	473.576	3.863	40	0		JHABHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1	ZINC000022527601	525302139	/nfs/dbraw/zinc/30/21/39/525302139.db2.gz	NAVWWTJNYKISEL-UHFFFAOYSA-N	-2	3	485.587	3.723	40	0		JHABHL
Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2OCC(=O)[O-])c(C)c1	ZINC000009500756	555285355	/nfs/dbraw/zinc/28/53/55/555285355.db2.gz	IVMLNIBWUHXTQG-GVAUOCQISA-N	-2	3	472.497	3.818	40	0		JHABHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000101406767	569796788	/nfs/dbraw/zinc/79/67/88/569796788.db2.gz	VQAQTEGJPJJIFO-FUHWJXTLSA-N	-2	3	460.715	3.734	40	0		JHABHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c(Cl)c1	ZINC000044886439	525220012	/nfs/dbraw/zinc/22/00/12/525220012.db2.gz	ZIWQQBWQODEFKX-UHFFFAOYSA-N	-2	3	497.957	3.904	40	0		JHABHL
O=C([O-])c1ccc(-n2c([O-])c3n(-c4ccccc4)[n-]c(C(=O)c4ccc(Cl)cc4)c-3c2=O)cc1	ZINC000024718069	556147186	/nfs/dbraw/zinc/14/71/86/556147186.db2.gz	NFJRTSMFTWSKQO-CTNGQTDRSA-N	-3	3	473.872	3.655	40	0		JHABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1	ZINC000030860868	556381578	/nfs/dbraw/zinc/38/15/78/556381578.db2.gz	GHJBYHIKUPPIPH-UHFFFAOYSA-N	-2	3	488.587	3.833	40	0		JHABHL
Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)c2)n1	ZINC000226084561	570036594	/nfs/dbraw/zinc/03/65/94/570036594.db2.gz	DGUHBSJLDZZWTL-UHFFFAOYSA-N	-2	3	490.541	3.564	40	0		JHABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1	ZINC000020489849	522049500	/nfs/dbraw/zinc/04/95/00/522049500.db2.gz	OFVJYEHVXKCMIW-UHFFFAOYSA-N	-2	3	474.560	3.524	40	0		JHABHL
C/C(=C\Cc1c([O-])c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2)CCC(=O)[O-]	ZINC000022056425	555867192	/nfs/dbraw/zinc/86/71/92/555867192.db2.gz	ATGXPGLZKZKOOJ-MKMNVTDBSA-N	-2	3	460.504	3.801	40	0	in-vitro	JHABHL
O=S(=O)(Cc1c(F)cccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000030751068	556370912	/nfs/dbraw/zinc/37/09/12/556370912.db2.gz	BLSBOYYBSUHTLH-UHFFFAOYSA-N	-2	3	455.920	3.617	40	0		JHABHL
CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)cc1	ZINC000146069999	569867832	/nfs/dbraw/zinc/86/78/32/569867832.db2.gz	VPIWRGZDVWLWSD-UHFFFAOYSA-N	-2	3	462.549	3.696	40	0		JHABHL
CCCc1nc(SC(=Cc2cc(I)c([O-])c(OCC)c2)C(=O)[O-])n[nH]1	ZINC000408631434	569982993	/nfs/dbraw/zinc/98/29/93/569982993.db2.gz	IYRCHSQUYXBKKI-WQLSENKSSA-N	-2	3	475.308	3.684	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1F	ZINC000408693974	570016456	/nfs/dbraw/zinc/01/64/56/570016456.db2.gz	GJHADJYFEWXKMO-UHFFFAOYSA-N	-2	3	450.513	3.744	40	0		JHABHL
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)n1	ZINC000044842017	525699790	/nfs/dbraw/zinc/69/97/90/525699790.db2.gz	QDEWGRMYMATHIV-UHFFFAOYSA-N	-2	3	487.390	3.835	40	0		JHABHL
CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1	ZINC000014154333	555711227	/nfs/dbraw/zinc/71/12/27/555711227.db2.gz	RKXSYXLWFQSVQA-UHFFFAOYSA-N	-2	3	479.967	3.765	40	0		JHABHL
C[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1=O	ZINC000253407511	560040206	/nfs/dbraw/zinc/04/02/06/560040206.db2.gz	WNQOJADRYQERDA-BDBVOHQSSA-N	-2	3	457.567	3.728	40	0	biogenic,in-vitro	JHABHL
Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2)c(C)c1	ZINC000408548429	570194195	/nfs/dbraw/zinc/19/41/95/570194195.db2.gz	RLANARZLAUPATI-UHFFFAOYSA-N	-2	3	473.576	3.728	40	0		JHABHL
Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1	ZINC000044902374	525272216	/nfs/dbraw/zinc/27/22/16/525272216.db2.gz	DYQPENXSDGGGQY-UHFFFAOYSA-N	-2	3	485.587	3.723	40	0		JHABHL
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3Cl)cc2)n1	ZINC000020456152	525698315	/nfs/dbraw/zinc/69/83/15/525698315.db2.gz	ZXLQBINOXZQTAM-UHFFFAOYSA-N	-2	3	487.390	3.835	40	0		JHABHL
O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1	ZINC000020043087	555614761	/nfs/dbraw/zinc/61/47/61/555614761.db2.gz	PJTVBXBVUNTKIT-UHFFFAOYSA-N	-2	3	489.550	3.554	40	0		JHABHL
CCc1nc(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000408630803	569982596	/nfs/dbraw/zinc/98/25/96/569982596.db2.gz	CUMBUFDZZGCVRJ-WQRHYEAKSA-N	-3	3	455.492	3.871	40	0		JHABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1	ZINC000030868154	556384055	/nfs/dbraw/zinc/38/40/55/556384055.db2.gz	LRFVWNDGCHCBBN-UHFFFAOYSA-N	-2	3	494.978	3.869	40	0		JHABHL
O=C([O-])c1ccc(-n2c([O-])c3n(-c4ccccc4)[n-]c(C(=O)c4ccc(Cl)cc4)c-3c2=O)cc1	ZINC000100354616	569757960	/nfs/dbraw/zinc/75/79/60/569757960.db2.gz	NFJRTSMFTWSKQO-TZIWHRDSSA-N	-3	3	473.872	3.655	40	0		JHABHL
O=C([O-])c1ccc(-n2c([O-])c3n(-c4ccccc4)[n-]c(C(=O)c4ccc(Cl)cc4)c-3c2=O)cc1	ZINC000003849281	194364641	/nfs/dbraw/zinc/36/46/41/194364641.db2.gz	NFJRTSMFTWSKQO-PZJWPPBQSA-N	-3	3	473.872	3.655	40	0		JHABHL
CCOc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2C(=O)[O-])c1	ZINC000009345315	555111181	/nfs/dbraw/zinc/11/11/81/555111181.db2.gz	MXEXZYNIEJUBQB-ZRBLBEILSA-N	-2	3	458.470	3.835	40	0		JHABHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1	ZINC000409141699	570145000	/nfs/dbraw/zinc/14/50/00/570145000.db2.gz	WKTRNMIFQZXQDE-UHFFFAOYSA-N	-2	3	450.513	3.826	40	0		JHABHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OC(C)C	ZINC000059226979	195395432	/nfs/dbraw/zinc/39/54/32/195395432.db2.gz	VZXXMMDCDRADLF-UHFFFAOYSA-N	-2	3	451.321	3.899	40	0		JHABHL
CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1C(=O)[O-]	ZINC000009346201	555113045	/nfs/dbraw/zinc/11/30/45/555113045.db2.gz	NMPBEPIWKKUHAG-ZRBLBEILSA-N	-2	3	458.470	3.835	40	0		JHABHL
C[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1=O	ZINC000253407522	560040270	/nfs/dbraw/zinc/04/02/70/560040270.db2.gz	WNQOJADRYQERDA-DKUYAESISA-N	-2	3	457.567	3.728	40	0	biogenic,in-vitro	JHABHL
CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(OC)c3)cc2)cc1	ZINC000408681773	570012699	/nfs/dbraw/zinc/01/26/99/570012699.db2.gz	SQKSUHWADQOHJU-UHFFFAOYSA-N	-2	3	480.539	3.835	40	0		JHABHL
Cc1cc(C(F)(F)F)nn1C[C@@H](C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl	ZINC000036614956	524207791	/nfs/dbraw/zinc/20/77/91/524207791.db2.gz	FMWLWIRUWCQEBJ-QMMMGPOBSA-N	-2	3	474.288	3.830	40	0		JHABHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Oc2ccccc2)cc1	ZINC000020456742	527249873	/nfs/dbraw/zinc/24/98/73/527249873.db2.gz	KKGQYNPQTOYBIR-UHFFFAOYSA-N	-2	3	482.543	3.871	40	0		JHABHL
COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)ccc1F	ZINC000408694793	570017324	/nfs/dbraw/zinc/01/73/24/570017324.db2.gz	HWEAXEGNIUEQMG-UHFFFAOYSA-N	-2	3	480.539	3.753	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1F	ZINC000408696185	570018510	/nfs/dbraw/zinc/01/85/10/570018510.db2.gz	XLCWESYRVMTVNH-UHFFFAOYSA-N	-2	3	454.476	3.575	40	0		JHABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1	ZINC000408912760	570073687	/nfs/dbraw/zinc/07/36/87/570073687.db2.gz	RIBSSPOXBYZNLM-UHFFFAOYSA-N	-2	3	462.549	3.614	40	0		JHABHL
O=c1[n-]c(-c2cc(I)cc(I)c2[O-])nc2ccccc12	ZINC000409272665	570189448	/nfs/dbraw/zinc/18/94/48/570189448.db2.gz	RJLMOQJWOVFVPH-UHFFFAOYSA-N	-2	3	490.038	3.917	40	0		JHABHL
Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)c(C)c1	ZINC000408548119	570194047	/nfs/dbraw/zinc/19/40/47/570194047.db2.gz	PLUARIKJWBURBM-UHFFFAOYSA-N	-2	3	473.576	3.728	40	0		JHABHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)cc1	ZINC000014155422	555713746	/nfs/dbraw/zinc/71/37/46/555713746.db2.gz	AFQPMGNRALQRMZ-UHFFFAOYSA-N	-2	3	489.575	3.510	40	0		JHABHL
C[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	ZINC000072320607	560077975	/nfs/dbraw/zinc/07/79/75/560077975.db2.gz	WNQOJADRYQERDA-WTSRSFCXSA-N	-2	3	457.567	3.728	40	0	biogenic,in-vitro	JHABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1	ZINC000216310892	569878257	/nfs/dbraw/zinc/87/82/57/569878257.db2.gz	YRFVITKDROJSFI-UHFFFAOYSA-N	-2	3	474.560	3.524	40	0		JHABHL
CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(F)c3)cc2)cc1	ZINC000408694554	570017014	/nfs/dbraw/zinc/01/70/14/570017014.db2.gz	KFYWASLBOVEVCR-UHFFFAOYSA-N	-2	3	480.539	3.835	40	0		JHABHL