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](Cc1ccc(O)c(O)c1)NS(=O)(=O)c1ccc(I)cc1	ZINC000016429112	526306182	/nfs/dbraw/zinc/30/61/82/526306182.db2.gz	FXDMVHWUHPZISC-LBPRGKRZSA-N	-1	0	463.249	1.677	40	10		JDCBRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3S(=O)(=O)[O-]	ZINC000005812243	554494732	/nfs/dbraw/zinc/49/47/32/554494732.db2.gz	ZKBYWMRIHIDIJE-LAJNKCICSA-N	-1	0	462.432	1.077	40	10		JDCBRM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O	ZINC000033657682	569629901	/nfs/dbraw/zinc/62/99/01/569629901.db2.gz	VGSCWJXWGZSRHG-QPEQYQDCSA-N	-1	0	493.257	1.625	40	10		JDCBRM
COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1	ZINC000103920078	569839292	/nfs/dbraw/zinc/83/92/92/569839292.db2.gz	VHSXZGQRZWAUCG-UNOMPAQXSA-N	-1	0	473.467	1.894	40	10		JDCBRM
NC(=O)COc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-]	ZINC000107931225	569857972	/nfs/dbraw/zinc/85/79/72/569857972.db2.gz	YXGSKGXCVXVBJI-QPEQYQDCSA-N	-1	0	461.228	1.683	40	10		JDCBRM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000408845206	570054328	/nfs/dbraw/zinc/05/43/28/570054328.db2.gz	LOKWKICQGAPXLL-YBEGLDIGSA-N	-1	0	466.406	1.827	40	10		JDCBRM
CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000408908341	570071594	/nfs/dbraw/zinc/07/15/94/570071594.db2.gz	BUEQZBDMCQRPRE-RUDMXATFSA-N	-1	0	490.275	1.410	40	10		JDCBRM
COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000408946459	570083540	/nfs/dbraw/zinc/08/35/40/570083540.db2.gz	AHIHYNQTHQCOQX-VGOFMYFVSA-N	-1	0	454.391	1.642	40	10		JDCBRM
C[C@]1(O)CC2(CC[NH+](Cc3cc(CC(=O)[O-])ccc3O)CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257205777	570109600	/nfs/dbraw/zinc/10/96/00/570109600.db2.gz	BANJTBALGLKYQB-AVRDEDQJSA-N	-1	0	459.499	1.029	40	10		JDCBRM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409209694	570168996	/nfs/dbraw/zinc/16/89/96/570168996.db2.gz	HFXPEIUXMCLSIV-RGEXLXHISA-N	-1	0	479.489	1.989	40	10		JDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(N)=O	ZINC000409222219	570174904	/nfs/dbraw/zinc/17/49/04/570174904.db2.gz	CAVLQSDSHGMGNA-MHWRWJLKSA-N	-1	0	467.434	1.402	40	10		JDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c(OC)c1	ZINC000409222708	570175031	/nfs/dbraw/zinc/17/50/31/570175031.db2.gz	DDANXDSTFQDCSA-CPNJWEJPSA-N	-1	0	495.488	1.608	40	10		JDCBRM
NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O	ZINC000409223381	570175248	/nfs/dbraw/zinc/17/52/48/570175248.db2.gz	FELZCVVFDFGVLV-RIYZIHGNSA-N	-1	0	460.240	1.685	40	10		JDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(N)=O	ZINC000409224542	570175535	/nfs/dbraw/zinc/17/55/35/570175535.db2.gz	KXPYNHVOARYGHZ-OVCLIPMQSA-N	-1	0	454.395	1.524	40	10		JDCBRM
O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1)N1CCOCC1	ZINC000409229317	570177138	/nfs/dbraw/zinc/17/71/38/570177138.db2.gz	NBOHDOIAOVKQDC-WOJGMQOQSA-N	-1	0	479.445	1.319	40	10		JDCBRM
O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1)N1CCOCC1	ZINC000409244015	570183223	/nfs/dbraw/zinc/18/32/23/570183223.db2.gz	WJFWBBAJEFNPOF-XDHOZWIPSA-N	-1	0	453.426	1.730	40	10		JDCBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)cc1C	ZINC000408527227	570186315	/nfs/dbraw/zinc/18/63/15/570186315.db2.gz	FMVIAAZAYVWFFG-GXDHUFHOSA-N	-1	0	464.438	1.981	40	10		JDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1	ZINC000408534083	570189350	/nfs/dbraw/zinc/18/93/50/570189350.db2.gz	UTOFKNVCNJDLBW-QGOAFFKASA-N	-1	0	458.496	1.914	40	10		JDCBRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3S(=O)(=O)[O-]	ZINC000005812239	554494754	/nfs/dbraw/zinc/49/47/54/554494754.db2.gz	ZKBYWMRIHIDIJE-XUSGNXJCSA-N	-1	0	462.432	1.077	40	10		JDCBRM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C2=O)cc1OC	ZINC000008870140	554764693	/nfs/dbraw/zinc/76/46/93/554764693.db2.gz	KPMLJELHHPVJES-XBUHWIKASA-N	-1	0	481.552	1.130	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1	ZINC000059488775	569605627	/nfs/dbraw/zinc/60/56/27/569605627.db2.gz	XXBIYHNDKDDXBO-UHFFFAOYSA-N	-1	0	466.410	1.579	40	10		JDCBRM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)N1CCOCC1	ZINC000033660070	569629972	/nfs/dbraw/zinc/62/99/72/569629972.db2.gz	LJIFJZMYOSBXFT-PDGQHHTCSA-N	-1	0	467.478	1.403	40	10		JDCBRM
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	ZINC000107758150	569857272	/nfs/dbraw/zinc/85/72/72/569857272.db2.gz	ZXCZYOZAZPPBBT-PDGQHHTCSA-N	-1	0	496.476	1.693	40	10		JDCBRM
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000408832470	570052778	/nfs/dbraw/zinc/05/27/78/570052778.db2.gz	WXZNJBARSDZTON-UHFFFAOYSA-N	-1	0	474.207	1.197	40	10		JDCBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(N)=O)c(OC)c3)C2=O)cc1	ZINC000409219850	570173983	/nfs/dbraw/zinc/17/39/83/570173983.db2.gz	QWBLNUXETPUQPZ-VGOFMYFVSA-N	-1	0	487.852	1.666	40	10		JDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000409222322	570174856	/nfs/dbraw/zinc/17/48/56/570174856.db2.gz	BUUJXDSTLISJFJ-VGOFMYFVSA-N	-1	0	459.842	1.975	40	10		JDCBRM
O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1)N1CCOCC1	ZINC000409229391	570177121	/nfs/dbraw/zinc/17/71/21/570177121.db2.gz	OLJQALSGZJYPJC-XMHGGMMESA-N	-1	0	451.504	1.756	40	10		JDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1	ZINC000409243077	570182871	/nfs/dbraw/zinc/18/28/71/570182871.db2.gz	VGLJALNBMJQIAK-XSFVSMFZSA-N	-1	0	465.462	1.599	40	10		JDCBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCOCC3)n(C)c(=O)n4C)C2=O)c1	ZINC000408528232	570186730	/nfs/dbraw/zinc/18/67/30/570186730.db2.gz	HEIYFRNODTZGFG-SAPNQHFASA-N	-1	0	490.520	1.601	40	10		JDCBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCOCC2)C1=O	ZINC000408538694	570191158	/nfs/dbraw/zinc/19/11/58/570191158.db2.gz	PEUVCDHNZBKBKC-WYMLVPIESA-N	-1	0	462.466	1.992	40	10		JDCBRM
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)c1ccc(I)cc1	ZINC000016429109	527648498	/nfs/dbraw/zinc/64/84/98/527648498.db2.gz	FXDMVHWUHPZISC-GFCCVEGCSA-N	-1	0	463.249	1.677	40	10		JDCBRM
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C2=O)cc1OC	ZINC000008870168	554764689	/nfs/dbraw/zinc/76/46/89/554764689.db2.gz	NVCRRBJMVJANQT-XDUBLRSXSA-N	-1	0	495.579	1.520	40	10		JDCBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000013616838	555536856	/nfs/dbraw/zinc/53/68/56/555536856.db2.gz	ISUUCKRLNWRIQW-UHFFFAOYSA-N	-1	0	454.395	1.679	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C(=O)N1	ZINC000059488822	569605556	/nfs/dbraw/zinc/60/55/56/569605556.db2.gz	TXUHZCGMWUZBLX-UHFFFAOYSA-N	-1	0	479.449	1.395	40	10		JDCBRM
O=C(COc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1	ZINC000033706558	569631194	/nfs/dbraw/zinc/63/11/94/569631194.db2.gz	KDPVQDIIJIQCBS-BOPFTXTBSA-N	-1	0	486.868	1.947	40	10		JDCBRM
Cc1c(NC=C2C(=O)NN=C2c2c([O-])c3ccccc3n(C)c2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100271259	569756617	/nfs/dbraw/zinc/75/66/17/569756617.db2.gz	LVEGWQMOOCDTIN-LGMDPLHJSA-N	-1	0	470.489	1.872	40	10		JDCBRM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	ZINC000107607243	569856704	/nfs/dbraw/zinc/85/67/04/569856704.db2.gz	WFBJTUWUFSLOJQ-BOPFTXTBSA-N	-1	0	482.449	1.302	40	10		JDCBRM
CN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C(=O)NC1=S	ZINC000408914919	570074799	/nfs/dbraw/zinc/07/47/99/570074799.db2.gz	RSCGIGJWHZRJBR-FARCUNLSSA-N	-1	0	478.118	1.932	40	10		JDCBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000408926652	570078620	/nfs/dbraw/zinc/07/86/20/570078620.db2.gz	XHRNALIUHPRDQN-UHFFFAOYSA-N	-1	0	493.881	1.824	40	10		JDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000409224059	570175444	/nfs/dbraw/zinc/17/54/44/570175444.db2.gz	IRJDQUUTTBGUMV-AWNIVKPZSA-N	-1	0	474.813	1.787	40	10		JDCBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1	ZINC000409224561	570175565	/nfs/dbraw/zinc/17/55/65/570175565.db2.gz	LCKZNVPGZWUWPQ-OQLLNIDSSA-N	-1	0	453.407	1.012	40	10		JDCBRM
O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1)N1CCOCC1	ZINC000409242565	570182588	/nfs/dbraw/zinc/18/25/88/570182588.db2.gz	OQXFHGJDHQODCT-GHRIWEEISA-N	-1	0	453.426	1.730	40	10		JDCBRM
Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)c1	ZINC000408526218	570185807	/nfs/dbraw/zinc/18/58/07/570185807.db2.gz	BBPWGESZXOZKRF-JLHYYAGUSA-N	-1	0	464.438	1.981	40	10		JDCBRM
CN(C)c1cc2c(cc1NC=C1C(=O)[N-]C(=O)N(CCc3ccccc3)C1=O)n(C)c(=O)n2C	ZINC000408532923	570188830	/nfs/dbraw/zinc/18/88/30/570188830.db2.gz	NAEQVNASVVQULP-JQIJEIRASA-N	-1	0	462.510	1.560	40	10		JDCBRM
Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408534304	570189376	/nfs/dbraw/zinc/18/93/76/570189376.db2.gz	QFQIVNQYKYSNTC-WYMLVPIESA-N	-1	0	464.438	1.402	40	10		JDCBRM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])C2=O)cc1OC	ZINC000008870141	554764683	/nfs/dbraw/zinc/76/46/83/554764683.db2.gz	KPMLJELHHPVJES-JXCQQFQQSA-N	-1	0	481.552	1.130	40	10		JDCBRM
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c([O-])c(I)c1	ZINC000408737469	570030825	/nfs/dbraw/zinc/03/08/25/570030825.db2.gz	BDFINJSFCJUPQS-UHFFFAOYSA-N	-1	0	453.055	1.674	40	10		JDCBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408753478	570034929	/nfs/dbraw/zinc/03/49/29/570034929.db2.gz	MYFHUDFXNINNGZ-UHFFFAOYSA-N	-1	0	461.408	1.511	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1	ZINC000408754777	570035252	/nfs/dbraw/zinc/03/52/52/570035252.db2.gz	IJKOAVGQORMKRL-UHFFFAOYSA-N	-1	0	496.251	1.874	40	10		JDCBRM
CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409208172	570168142	/nfs/dbraw/zinc/16/81/42/570168142.db2.gz	BPDCKJLEMIAHIA-XMHGGMMESA-N	-1	0	451.479	1.784	40	10		JDCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br	ZINC000409222103	570174841	/nfs/dbraw/zinc/17/48/41/570174841.db2.gz	BBGJOPJDXXFTJF-NTUHNPAUSA-N	-1	0	489.238	1.888	40	10		JDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(N)=O	ZINC000409222993	570175107	/nfs/dbraw/zinc/17/51/07/570175107.db2.gz	FTVUEWFLNPZNGB-OQLLNIDSSA-N	-1	0	454.395	1.524	40	10		JDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(Br)c3)C2=O)cc1	ZINC000409223152	570175155	/nfs/dbraw/zinc/17/51/55/570175155.db2.gz	HGLKLTWBMYJXMB-RIYZIHGNSA-N	-1	0	474.267	1.988	40	10		JDCBRM
CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1	ZINC000409228203	570176561	/nfs/dbraw/zinc/17/65/61/570176561.db2.gz	VWPHNAXIBBDNDK-KGENOOAVSA-N	-1	0	479.489	1.989	40	10		JDCBRM
COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)[N-]C2=S)cc1	ZINC000409231194	570177757	/nfs/dbraw/zinc/17/77/57/570177757.db2.gz	IHURFPMFYOMDDH-XSFVSMFZSA-N	-1	0	481.530	1.764	40	10		JDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCOCC3)C2=O)cc1	ZINC000408535397	570190095	/nfs/dbraw/zinc/19/00/95/570190095.db2.gz	SOEFNXTXYZJMHM-QINSGFPZSA-N	-1	0	478.465	1.693	40	10		JDCBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O	ZINC000408536291	570190331	/nfs/dbraw/zinc/19/03/31/570190331.db2.gz	VUHOJFRFQBHHMA-ZHACJKMWSA-N	-1	0	466.410	1.373	40	10		JDCBRM
CN1C(=O)C(=Cc2ccc(OCC(=O)[O-])c(I)c2)C(=O)N(C)C1=S	ZINC000059139487	195392692	/nfs/dbraw/zinc/39/26/92/195392692.db2.gz	ZXZYOTNYEPMOPC-UHFFFAOYSA-N	-1	0	460.249	1.353	40	10		JDCBRM
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])C2=O)cc1OC	ZINC000008870169	520849035	/nfs/dbraw/zinc/84/90/35/520849035.db2.gz	NVCRRBJMVJANQT-KWWJGWKXSA-N	-1	0	495.579	1.520	40	10		JDCBRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3S(=O)(=O)[O-]	ZINC000005812241	554494764	/nfs/dbraw/zinc/49/47/64/554494764.db2.gz	ZKBYWMRIHIDIJE-QKVFXAPYSA-N	-1	0	462.432	1.077	40	10		JDCBRM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C2=O)cc1	ZINC000008870111	554764596	/nfs/dbraw/zinc/76/45/96/554764596.db2.gz	RWTNFRHORGQIAV-LFGHMXSPSA-N	-1	0	451.526	1.121	40	10		JDCBRM
C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)[O-])c(O)c2C3=O)C[C@@H](O)[C@@H]1O	ZINC000014439436	555814547	/nfs/dbraw/zinc/81/45/47/555814547.db2.gz	LKLNNJGYAYDANM-VRSSYPSJSA-N	-1	0	486.473	1.213	40	10	biogenic,in-vitro	JDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(N)=O	ZINC000015224371	555886161	/nfs/dbraw/zinc/88/61/61/555886161.db2.gz	QIGSQDKZAJAAQN-RIYZIHGNSA-N	-1	0	474.267	1.988	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc4c(c3)OCO4)CC2)C(=O)N1	ZINC000059488777	569605583	/nfs/dbraw/zinc/60/55/83/569605583.db2.gz	STEGLYMTKDEBBF-UHFFFAOYSA-N	-1	0	465.422	1.400	40	10		JDCBRM
CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCC(=O)[O-])cc3)C2=N)S1	ZINC000041085283	569836966	/nfs/dbraw/zinc/83/69/66/569836966.db2.gz	OAKRCZZUVKYRHI-GVMLJBEOSA-N	-1	0	450.498	1.797	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1	ZINC000408767689	570038249	/nfs/dbraw/zinc/03/82/49/570038249.db2.gz	ZZUWLJPMMDDVCZ-UHFFFAOYSA-N	-1	0	496.251	1.874	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(=O)N1	ZINC000409184256	570160422	/nfs/dbraw/zinc/16/04/22/570160422.db2.gz	VRBJACQJJRWHMM-UHFFFAOYSA-N	-1	0	454.258	1.270	40	10		JDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1OCC(N)=O	ZINC000409219683	570173954	/nfs/dbraw/zinc/17/39/54/570173954.db2.gz	OZLWRZSHHVHTKU-AWNIVKPZSA-N	-1	0	490.266	1.694	40	10		JDCBRM
NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000409223688	570175272	/nfs/dbraw/zinc/17/52/72/570175272.db2.gz	HPJPVORXNZOUJJ-VGOFMYFVSA-N	-1	0	489.238	1.888	40	10		JDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(N)=O	ZINC000409224118	570175397	/nfs/dbraw/zinc/17/53/97/570175397.db2.gz	KNYYGHMADNSFES-NTUHNPAUSA-N	-1	0	474.267	1.988	40	10		JDCBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(Cl)c3)C2=O)cc1	ZINC000409225936	570175952	/nfs/dbraw/zinc/17/59/52/570175952.db2.gz	UALZQFSOLOKQPD-RIYZIHGNSA-N	-1	0	457.826	1.657	40	10		JDCBRM
O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1)N1CCOCC1	ZINC000409243654	570183121	/nfs/dbraw/zinc/18/31/21/570183121.db2.gz	ZKAOHNVZLAZUJK-GHRIWEEISA-N	-1	0	469.494	1.895	40	10		JDCBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCOCC3)C2=O)c1	ZINC000408526324	570185949	/nfs/dbraw/zinc/18/59/49/570185949.db2.gz	AYNUGCOMTRVRIJ-NTCAYCPXSA-N	-1	0	462.466	1.992	40	10		JDCBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)cc1	ZINC000408527847	570186493	/nfs/dbraw/zinc/18/64/93/570186493.db2.gz	GOXISJYPTIBKHU-RAXLEYEMSA-N	-1	0	450.411	1.672	40	10		JDCBRM
NS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1	ZINC000408552379	570195546	/nfs/dbraw/zinc/19/55/46/570195546.db2.gz	SLLGDYZJNVZWRL-WQLSENKSSA-N	-1	0	454.892	1.870	40	10		JDCBRM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])C2=O)cc1	ZINC000008870112	554764590	/nfs/dbraw/zinc/76/45/90/554764590.db2.gz	RWTNFRHORGQIAV-PCRWRXJSSA-N	-1	0	451.526	1.121	40	10		JDCBRM
CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC=C1C(=O)[N-]C(=O)NC1=O	ZINC000059490008	569605966	/nfs/dbraw/zinc/60/59/66/569605966.db2.gz	QSDDSWFWFDVTMY-UHFFFAOYSA-N	-1	0	482.519	1.064	40	10		JDCBRM
CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(OCC(=O)N2CCOCC2)c1	ZINC000033482525	569626795	/nfs/dbraw/zinc/62/67/95/569626795.db2.gz	KQDINXSMOQDFAI-ZHZULCJRSA-N	-1	0	450.495	1.452	40	10		JDCBRM
O=C(COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O)N1CCOCC1	ZINC000033654317	569629753	/nfs/dbraw/zinc/62/97/53/569629753.db2.gz	LUSJFMFBKHESSP-AQTBWJFISA-N	-1	0	452.423	1.294	40	10		JDCBRM
O=C(COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-])N1CCOCC1	ZINC000034705054	569649483	/nfs/dbraw/zinc/64/94/83/569649483.db2.gz	BVTBZIWVSMESLT-ATVHPVEESA-N	-1	0	452.423	1.294	40	10		JDCBRM
NC(=O)COc1c(Br)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000108974241	569860084	/nfs/dbraw/zinc/86/00/84/569860084.db2.gz	VVTMJYKIKUJZMP-SDQBBNPISA-N	-1	0	461.228	1.683	40	10		JDCBRM
COc1c(I)cc(I)cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000408718196	570025945	/nfs/dbraw/zinc/02/59/45/570025945.db2.gz	PJZZRBXYDRHFQP-UHFFFAOYSA-N	-1	0	498.014	1.654	40	10		JDCBRM
CNc1c(I)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1I	ZINC000408742062	570032595	/nfs/dbraw/zinc/03/25/95/570032595.db2.gz	PATOHJUKIXMVFP-UHFFFAOYSA-N	-1	0	497.030	1.687	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2cc(Br)ccc2OS(=O)(=O)c2ccccc2)C(=O)N1	ZINC000408879566	570062489	/nfs/dbraw/zinc/06/24/89/570062489.db2.gz	FHELPHMASLPADD-UHFFFAOYSA-N	-1	0	451.254	1.966	40	10		JDCBRM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000408948892	570083729	/nfs/dbraw/zinc/08/37/29/570083729.db2.gz	HIKVKRSEMMSKNX-OQLLNIDSSA-N	-1	0	466.406	1.827	40	10		JDCBRM
COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(I)c1OCC(=O)[O-]	ZINC000409080098	570121377	/nfs/dbraw/zinc/12/13/77/570121377.db2.gz	HTGSDPSDITUTFS-VZUCSPMQSA-N	-1	0	476.248	1.870	40	10		JDCBRM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409200833	570165291	/nfs/dbraw/zinc/16/52/91/570165291.db2.gz	JLGLZZIUIYTQQU-AQTBWJFISA-N	-1	0	465.462	1.599	40	10		JDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000409223811	570175441	/nfs/dbraw/zinc/17/54/41/570175441.db2.gz	IFVSIQAMBPBWIJ-WLRTZDKTSA-N	-1	0	474.813	1.787	40	10		JDCBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3OCC(N)=O)C2=O)cc1	ZINC000409225134	570175726	/nfs/dbraw/zinc/17/57/26/570175726.db2.gz	OUDACVWZTMVDOG-OQLLNIDSSA-N	-1	0	457.826	1.657	40	10		JDCBRM
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000409234889	570179282	/nfs/dbraw/zinc/17/92/82/570179282.db2.gz	AFECFGQECPOGMS-LICLKQGHSA-N	-1	0	451.435	1.927	40	10		JDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1	ZINC000409242000	570182397	/nfs/dbraw/zinc/18/23/97/570182397.db2.gz	TXVKYHAOJXXLGH-RCCKNPSSSA-N	-1	0	479.489	1.989	40	10		JDCBRM
Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(C)C3=O)c(N3CCN(c4ccccc4)CC3)cc2n(C)c1=O	ZINC000408526289	570185959	/nfs/dbraw/zinc/18/59/59/570185959.db2.gz	BMDYUCJRTVOZMV-BMRADRMJSA-N	-1	0	489.536	1.208	40	10		JDCBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCOCC3)C2=O)cc1	ZINC000408528674	570186762	/nfs/dbraw/zinc/18/67/62/570186762.db2.gz	IANDANWKKIFSLS-QINSGFPZSA-N	-1	0	462.466	1.992	40	10		JDCBRM
CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O	ZINC000408533039	570188787	/nfs/dbraw/zinc/18/87/87/570188787.db2.gz	NXAIWLADYKMQRU-ACCUITESSA-N	-1	0	464.438	1.926	40	10		JDCBRM
CN1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCN(c3ccccc3)CC2)C1=O	ZINC000408534164	570189366	/nfs/dbraw/zinc/18/93/66/570189366.db2.gz	VCVFGSXUVZLKCZ-FYWRMAATSA-N	-1	0	461.482	1.599	40	10		JDCBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)c1	ZINC000408536992	570190661	/nfs/dbraw/zinc/19/06/61/570190661.db2.gz	YSKLPSVCLHBRJH-JLHYYAGUSA-N	-1	0	450.411	1.672	40	10		JDCBRM
Cn1c(=O)c2ccccc2nc1Sc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-]	ZINC000059488553	569605469	/nfs/dbraw/zinc/60/54/69/569605469.db2.gz	YLYZPZGPILWYKE-UHFFFAOYSA-N	-1	0	451.420	1.742	40	10		JDCBRM
NC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I	ZINC000034702970	569649279	/nfs/dbraw/zinc/64/92/79/569649279.db2.gz	HXWHPUXRWXSIAN-JYRVWZFOSA-N	-1	0	463.231	1.617	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2cc(Br)ccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1	ZINC000408757043	570035726	/nfs/dbraw/zinc/03/57/26/570035726.db2.gz	WCMATJWAEJSRBG-UHFFFAOYSA-N	-1	0	496.251	1.874	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1	ZINC000408765872	570037874	/nfs/dbraw/zinc/03/78/74/570037874.db2.gz	RDUAZFINGDTOIY-UHFFFAOYSA-N	-1	0	496.251	1.874	40	10		JDCBRM
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000408914943	570074914	/nfs/dbraw/zinc/07/49/14/570074914.db2.gz	SDPGTIFYKAOEBS-FPYGCLRLSA-N	-1	0	476.248	1.020	40	10		JDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(N)=O	ZINC000408954657	570084714	/nfs/dbraw/zinc/08/47/14/570084714.db2.gz	SFNJDVVWQGJKPP-VGOFMYFVSA-N	-1	0	453.407	1.345	40	10		JDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(N)=O)c(OC)c3)C2=O)cc1	ZINC000409219221	570173823	/nfs/dbraw/zinc/17/38/23/570173823.db2.gz	OMIFSJFGZLSRAZ-VGOFMYFVSA-N	-1	0	459.842	1.888	40	10		JDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(N)=O)C2=O)cc1	ZINC000409222349	570174812	/nfs/dbraw/zinc/17/48/12/570174812.db2.gz	BXCHSIUQJYSRLI-OQLLNIDSSA-N	-1	0	474.267	1.988	40	10		JDCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1Br	ZINC000409225439	570175785	/nfs/dbraw/zinc/17/57/85/570175785.db2.gz	PTBAKVZCIDRCBL-NTUHNPAUSA-N	-1	0	460.240	1.685	40	10		JDCBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N(C)C)n(C)c(=O)n3C)C1=O	ZINC000408532619	570188624	/nfs/dbraw/zinc/18/86/24/570188624.db2.gz	QOMZUKHFHADFRZ-OUKQBFOZSA-N	-1	0	464.482	1.530	40	10		JDCBRM
NC(=N[N+](=O)[O-])NC=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O	ZINC000408534413	570189470	/nfs/dbraw/zinc/18/94/70/570189470.db2.gz	QVNFCELOVFVLRB-GZTJUZNOSA-N	-1	0	452.471	1.927	40	10		JDCBRM
Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O	ZINC000003954314	194367318	/nfs/dbraw/zinc/36/73/18/194367318.db2.gz	LHSBZAWDPSTOEY-UHFFFAOYSA-N	-1	0	473.488	1.682	40	10	in-vitro	JDCBRM
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000059139833	195392831	/nfs/dbraw/zinc/39/28/31/195392831.db2.gz	ICXWRWFEAQVZQH-UHFFFAOYSA-N	-1	0	457.302	1.910	40	10		JDCBRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3S(=O)(=O)[O-]	ZINC000005812237	554494706	/nfs/dbraw/zinc/49/47/06/554494706.db2.gz	ZKBYWMRIHIDIJE-GTJPDFRWSA-N	-1	0	462.432	1.077	40	10		JDCBRM
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)c2ccccc21	ZINC000008821643	554710244	/nfs/dbraw/zinc/71/02/44/554710244.db2.gz	ADSYCTBTPDIXIL-ZCXUNETKSA-N	-1	0	453.501	1.963	40	10		JDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)cc1	ZINC000008711805	569596085	/nfs/dbraw/zinc/59/60/85/569596085.db2.gz	ZFSQIEQOSGNUSJ-UYRXBGFRSA-N	-1	0	495.488	1.608	40	10		JDCBRM
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1	ZINC000059488604	569605405	/nfs/dbraw/zinc/60/54/05/569605405.db2.gz	WAPGIYWCAOYOLD-UHFFFAOYSA-N	-1	0	479.449	1.395	40	10		JDCBRM
O=C(COc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-])N1CCOCC1	ZINC000034721163	569652426	/nfs/dbraw/zinc/65/24/26/569652426.db2.gz	VKXMSIOLEGGJRB-YBEGLDIGSA-N	-1	0	486.868	1.947	40	10		JDCBRM
CCOc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000040937796	569834711	/nfs/dbraw/zinc/83/47/11/569834711.db2.gz	ADMQQEYTNPRURR-SFQUDFHCSA-N	-1	0	480.564	1.999	40	10		JDCBRM
COc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000040937758	569834762	/nfs/dbraw/zinc/83/47/62/569834762.db2.gz	VGCARDXVFRZHDJ-LFIBNONCSA-N	-1	0	466.537	1.609	40	10		JDCBRM
O=C(COc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cccc1[N+](=O)[O-])N1CCOCC1	ZINC000107570429	569856548	/nfs/dbraw/zinc/85/65/48/569856548.db2.gz	VLJBYMVEVUJJSZ-LGMDPLHJSA-N	-1	0	452.423	1.294	40	10		JDCBRM
COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000207893303	569874820	/nfs/dbraw/zinc/87/48/20/569874820.db2.gz	NJNWRBKLXAIZNK-OQLLNIDSSA-N	-1	0	452.510	1.219	40	10		JDCBRM
COc1cccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1OCC(=O)N1CCOCC1	ZINC000409119918	570135408	/nfs/dbraw/zinc/13/54/08/570135408.db2.gz	UIRGKEQPGZLQGA-RVDMUPIBSA-N	-1	0	466.537	1.609	40	10		JDCBRM
O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c2ccccc21)N1CCOCC1	ZINC000409204278	570166722	/nfs/dbraw/zinc/16/67/22/570166722.db2.gz	FELLKDILBMFHJW-UYRXBGFRSA-N	-1	0	450.495	1.905	40	10		JDCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br	ZINC000409226925	570176174	/nfs/dbraw/zinc/17/61/74/570176174.db2.gz	WMAPJVJSQKUZCU-AWNIVKPZSA-N	-1	0	489.238	1.888	40	10		JDCBRM
NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000409227906	570176425	/nfs/dbraw/zinc/17/64/25/570176425.db2.gz	XDYMJMHIELSICN-RIYZIHGNSA-N	-1	0	489.238	1.888	40	10		JDCBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O	ZINC000408526568	570186147	/nfs/dbraw/zinc/18/61/47/570186147.db2.gz	BNIXOFKQJSJKGA-ZRDIBKRKSA-N	-1	0	450.411	1.672	40	10		JDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N(C)C)n(C)c(=O)n4C)C2=O)cc1	ZINC000408529253	570187120	/nfs/dbraw/zinc/18/71/20/570187120.db2.gz	HHTLOLQFJMRVLQ-DTQAZKPQSA-N	-1	0	478.509	1.921	40	10		JDCBRM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)s1	ZINC000408530968	570187794	/nfs/dbraw/zinc/18/77/94/570187794.db2.gz	NBRFVUCQMBDGDQ-UHFFFAOYSA-N	-1	0	450.502	1.248	40	10		JDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)cc1	ZINC000408533627	570189041	/nfs/dbraw/zinc/18/90/41/570189041.db2.gz	OQHFKRSKFDAYJM-SDNWHVSQSA-N	-1	0	480.437	1.763	40	10		JDCBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)c(C)c1	ZINC000408534906	570189592	/nfs/dbraw/zinc/18/95/92/570189592.db2.gz	RRHLAWMBZFICNS-JLHYYAGUSA-N	-1	0	464.438	1.981	40	10		JDCBRM