smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1	ZINC000012492119	524590544	/nfs/dbraw/zinc/59/05/44/524590544.db2.gz	IJJWVYNSERGHQU-UHFFFAOYSA-N	0	1	461.887	3.708	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018155767	556295528	/nfs/dbraw/zinc/29/55/28/556295528.db2.gz	CEFWHDCPWNQIKV-VABKMULXSA-N	0	1	475.457	3.663	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@H]4CCCC[C@@H]4C)c(=O)c3cc2c1=O	ZINC000040399096	569826168	/nfs/dbraw/zinc/82/61/68/569826168.db2.gz	QLZRBOBXSHNIEJ-XOBRGWDASA-N	0	1	461.522	3.660	40	5		JHBBMN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)cc1	ZINC000408705819	570024823	/nfs/dbraw/zinc/02/48/23/570024823.db2.gz	OCPALKYSBWLMFU-UHFFFAOYSA-N	0	1	461.521	3.813	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@@H]4CCC[C@@H](C)[C@H]4C)c(=O)c3cc2c1=O	ZINC000253563003	570103685	/nfs/dbraw/zinc/10/36/85/570103685.db2.gz	DXYGBDQZALLMAL-VTJXTGGHSA-N	0	1	475.549	3.906	40	5		JHBBMN
CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000409042706	570107854	/nfs/dbraw/zinc/10/78/54/570107854.db2.gz	OGZUBEGIYWBFOF-OVCLIPMQSA-N	0	1	462.256	3.515	40	5		JHBBMN
O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc([N+](=O)[O-])cc1	ZINC000408541955	570191773	/nfs/dbraw/zinc/19/17/73/570191773.db2.gz	GBKMUXBQPINMOC-UHFFFAOYSA-N	0	1	450.274	3.579	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018190137	556300578	/nfs/dbraw/zinc/30/05/78/556300578.db2.gz	FDRVSJNOHWSSMY-VJBWXMMDSA-N	0	1	493.447	3.802	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102748660	569820458	/nfs/dbraw/zinc/82/04/58/569820458.db2.gz	CEFWHDCPWNQIKV-XPWALMASSA-N	0	1	475.457	3.663	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018156868	556295916	/nfs/dbraw/zinc/29/59/16/556295916.db2.gz	IIKLQEGSDUZIGC-HJOGWXRNSA-N	0	1	489.484	3.972	40	5		JHBBMN
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)cc1	ZINC000408705357	570024527	/nfs/dbraw/zinc/02/45/27/570024527.db2.gz	CXHOBRSEHUZIME-UHFFFAOYSA-N	0	1	491.547	3.904	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409227481	570176350	/nfs/dbraw/zinc/17/63/50/570176350.db2.gz	ZCTPVWCDGWOJFQ-GIDUJCDVSA-N	0	1	481.845	3.777	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101127278	569783893	/nfs/dbraw/zinc/78/38/93/569783893.db2.gz	CEFWHDCPWNQIKV-VJBWXMMDSA-N	0	1	475.457	3.663	40	5		JHBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000408927354	570078868	/nfs/dbraw/zinc/07/88/68/570078868.db2.gz	ZVEZWOYJYSLSAG-UHFFFAOYSA-N	0	1	457.464	3.665	40	5		JHBBMN
Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000409180752	570158956	/nfs/dbraw/zinc/15/89/56/570158956.db2.gz	VDORIXDYTKGDOJ-UHFFFAOYSA-N	0	1	461.521	3.813	40	5		JHBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)c1	ZINC000408573937	570205278	/nfs/dbraw/zinc/20/52/78/570205278.db2.gz	FWRYPTNUCPBPPM-UHFFFAOYSA-N	0	1	471.491	3.974	40	5		JHBBMN
O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc([N+](=O)[O-])cc1	ZINC000032116403	556423266	/nfs/dbraw/zinc/42/32/66/556423266.db2.gz	QBYXHBVDUSGYOS-UHFFFAOYSA-N	0	1	475.118	3.952	40	5		JHBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(-c5cc(Cl)cc(Cl)c5)c(=O)c4cc3c2=O)n1	ZINC000040399139	569826091	/nfs/dbraw/zinc/82/60/91/569826091.db2.gz	NMPLBOGQMAVVAB-UHFFFAOYSA-N	0	1	453.289	3.677	40	5		JHBBMN
CCc1nc(-n2ccc3nc4ccn(-c5cc(Cl)cc(Cl)c5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399139	569826092	/nfs/dbraw/zinc/82/60/92/569826092.db2.gz	NMPLBOGQMAVVAB-UHFFFAOYSA-N	0	1	453.289	3.677	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000409159000	570151420	/nfs/dbraw/zinc/15/14/20/570151420.db2.gz	UQPDLCROQJMOAA-CXUHLZMHSA-N	0	1	457.464	3.601	40	5		JHBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000409175850	570156776	/nfs/dbraw/zinc/15/67/76/570156776.db2.gz	VUBXYVGZPAUWMU-YVLHZVERSA-N	0	1	471.491	3.991	40	5		JHBBMN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1	ZINC000409184474	570160343	/nfs/dbraw/zinc/16/03/43/570160343.db2.gz	YHSVDPUTMMTEJW-UHFFFAOYSA-N	0	1	455.492	3.894	40	5		JHBBMN
CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1	ZINC000108109962	569858640	/nfs/dbraw/zinc/85/86/40/569858640.db2.gz	JWZZKVNKBSGAAB-UHFFFAOYSA-N	0	1	465.535	3.733	40	5		JHBBMN
O=C(Nc1nnc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1)c1ccccc1Cl	ZINC000225535231	570003447	/nfs/dbraw/zinc/00/34/47/570003447.db2.gz	XVAAKOQJQCYEKI-UHFFFAOYSA-N	0	1	474.307	3.806	40	5		JHBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409161696	570152251	/nfs/dbraw/zinc/15/22/51/570152251.db2.gz	AJFPFFMKAGGUPX-YVLHZVERSA-N	0	1	457.464	3.683	40	5		JHBBMN
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1	ZINC000019927830	522979870	/nfs/dbraw/zinc/97/98/70/522979870.db2.gz	IZSNUVYDQSWFJI-UHFFFAOYSA-N	0	1	464.301	3.882	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@@H]4CCCC[C@@H]4C)c(=O)c3cc2c1=O	ZINC000040399095	569826147	/nfs/dbraw/zinc/82/61/47/569826147.db2.gz	QLZRBOBXSHNIEJ-VBKZILBWSA-N	0	1	461.522	3.660	40	5		JHBBMN
Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1	ZINC000408915296	570075039	/nfs/dbraw/zinc/07/50/39/570075039.db2.gz	ZEUMLPSUDAOYPQ-UHFFFAOYSA-N	0	1	461.521	3.813	40	5		JHBBMN
Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000408705868	570024789	/nfs/dbraw/zinc/02/47/89/570024789.db2.gz	PBHKOTQYLQCEMD-UHFFFAOYSA-N	0	1	461.521	3.813	40	5		JHBBMN
O=C(C1[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC(=O)N[C@@]1(O)c1ccccc1)C(F)(F)F	ZINC000227032362	570039706	/nfs/dbraw/zinc/03/97/06/570039706.db2.gz	BUHIPWQUUOSWCH-WAOWUJCRSA-N	0	1	475.379	3.802	40	5		JHBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409174227	570156203	/nfs/dbraw/zinc/15/62/03/570156203.db2.gz	UCVIWXRWOKNDAQ-YVLHZVERSA-N	0	1	457.464	3.683	40	5		JHBBMN
CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-]	ZINC000408731457	570029267	/nfs/dbraw/zinc/02/92/67/570029267.db2.gz	MTAWDSHHUPHTKS-OAQYLSRUSA-N	0	1	471.535	3.928	40	5		JHBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)c1	ZINC000408906111	570070712	/nfs/dbraw/zinc/07/07/12/570070712.db2.gz	CKKSBDJBSTYSML-UHFFFAOYSA-N	0	1	471.491	3.974	40	5		JHBBMN
O=C(C1[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC(=O)N[C@]1(O)c1ccccc1)C(F)(F)F	ZINC000254306757	570105547	/nfs/dbraw/zinc/10/55/47/570105547.db2.gz	BUHIPWQUUOSWCH-UEXGIBASSA-N	0	1	475.379	3.802	40	5		JHBBMN
CC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1	ZINC000015676040	555936062	/nfs/dbraw/zinc/93/60/62/555936062.db2.gz	VNPAFKZQVNJLHR-FQEVSTJZSA-N	0	1	473.449	3.902	40	5	biogenic,in-vitro	JHBBMN
COc1cc([C@H]2c3c(O)n(-c4cccc(F)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018208481	556310120	/nfs/dbraw/zinc/31/01/20/556310120.db2.gz	URRNKCCGLYISGN-VJBWXMMDSA-N	0	1	493.447	3.802	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4cccc(F)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018208483	556310202	/nfs/dbraw/zinc/31/02/02/556310202.db2.gz	URRNKCCGLYISGN-VABKMULXSA-N	0	1	493.447	3.802	40	5		JHBBMN
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1	ZINC000057315893	569597398	/nfs/dbraw/zinc/59/73/98/569597398.db2.gz	NKHMDSSOTUNNTF-UHFFFAOYSA-N	0	1	464.478	3.646	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101151151	569784692	/nfs/dbraw/zinc/78/46/92/569784692.db2.gz	LVEVNSILPXFQHJ-HJOGWXRNSA-N	0	1	489.484	3.972	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409156014	570150570	/nfs/dbraw/zinc/15/05/70/570150570.db2.gz	KADVDWBRROQUGQ-LZYBPNLTSA-N	0	1	475.504	3.706	40	5		JHBBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c1O	ZINC000409246478	570184451	/nfs/dbraw/zinc/18/44/51/570184451.db2.gz	BVAKCZIZGRWMQM-FRKPEAEDSA-N	0	1	461.427	3.513	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc([N+](=O)[O-])c1O	ZINC000205658062	569874046	/nfs/dbraw/zinc/87/40/46/569874046.db2.gz	CJGRXEYEJHMUEL-AYSLTRBKSA-N	0	1	464.839	3.928	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409183865	570160332	/nfs/dbraw/zinc/16/03/32/570160332.db2.gz	VVEFZWJEESZUKV-FRKPEAEDSA-N	0	1	477.882	3.946	40	5		JHBBMN
CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1	ZINC000008831736	554723657	/nfs/dbraw/zinc/72/36/57/554723657.db2.gz	XCHBNQYKZCGMBP-UHFFFAOYSA-N	0	1	465.535	3.733	40	5		JHBBMN
O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000022707357	555943955	/nfs/dbraw/zinc/94/39/55/555943955.db2.gz	JEYXGIDMIQPRSL-UHFFFAOYSA-N	0	1	471.322	3.571	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102738666	569818922	/nfs/dbraw/zinc/81/89/22/569818922.db2.gz	IIKLQEGSDUZIGC-TZRRMPRUSA-N	0	1	489.484	3.972	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000017824876	522967766	/nfs/dbraw/zinc/96/77/66/522967766.db2.gz	LVEVNSILPXFQHJ-SGNDLWITSA-N	0	1	489.484	3.972	40	5		JHBBMN
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1SC2=NC(=O)SC2[C@H]2c3ccccc3OC(=O)[C@@H]12	ZINC000035053014	569674026	/nfs/dbraw/zinc/67/40/26/569674026.db2.gz	QUNSVPWAELURHX-RRFJBIMHSA-N	0	1	455.473	3.537	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@H]4CCCC[C@H]4C)c(=O)c3cc2c1=O	ZINC000040399098	569826119	/nfs/dbraw/zinc/82/61/19/569826119.db2.gz	QLZRBOBXSHNIEJ-VLIAUNLRSA-N	0	1	461.522	3.660	40	5		JHBBMN
Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c1	ZINC000408702108	570022265	/nfs/dbraw/zinc/02/22/65/570022265.db2.gz	CEHITCNQUBFEGF-UHFFFAOYSA-N	0	1	461.521	3.813	40	5		JHBBMN
O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000408544996	570192697	/nfs/dbraw/zinc/19/26/97/570192697.db2.gz	LCRPASOCYMQNNU-UHFFFAOYSA-N	0	1	468.264	3.718	40	5		JHBBMN
CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1	ZINC000014271832	555767934	/nfs/dbraw/zinc/76/79/34/555767934.db2.gz	RXPNLSLYZFVZJZ-UHFFFAOYSA-N	0	1	465.535	3.733	40	5		JHBBMN
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(OCC)c3O)C2=O)cc1	ZINC000409108519	570131264	/nfs/dbraw/zinc/13/12/64/570131264.db2.gz	UWEUTLSQNDSKTM-VCHYOVAHSA-N	0	1	487.490	3.773	40	5		JHBBMN
CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409180792	570159131	/nfs/dbraw/zinc/15/91/31/570159131.db2.gz	RPZHMQPNPFXRRG-LICLKQGHSA-N	0	1	457.464	3.546	40	5		JHBBMN
COc1cc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409220230	570174016	/nfs/dbraw/zinc/17/40/16/570174016.db2.gz	ZRHJPLIDDCJNGX-LZYBPNLTSA-N	0	1	493.291	3.991	40	5		JHBBMN
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1	ZINC000035087776	569674795	/nfs/dbraw/zinc/67/47/95/569674795.db2.gz	PWZCJCDTESYCRL-UHFFFAOYSA-N	0	1	461.521	3.813	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(C4CCCCCC4)c(=O)c3cc2c1=O	ZINC000040399099	569826172	/nfs/dbraw/zinc/82/61/72/569826172.db2.gz	RALCZHLLRLGLMR-UHFFFAOYSA-N	0	1	461.522	3.804	40	5		JHBBMN
O=C(Nc1nnc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1)c1ccc(Cl)cc1	ZINC000224667244	569952852	/nfs/dbraw/zinc/95/28/52/569952852.db2.gz	LAVOZLAXPLZRLL-UHFFFAOYSA-N	0	1	474.307	3.806	40	5		JHBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	ZINC000408702970	570023011	/nfs/dbraw/zinc/02/30/11/570023011.db2.gz	LDQROWAEHFWBFP-UHFFFAOYSA-N	0	1	465.484	3.644	40	5		JHBBMN
CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1	ZINC000409038787	570107030	/nfs/dbraw/zinc/10/70/30/570107030.db2.gz	BECQQAOPPLSXNB-VIZOYTHASA-N	0	1	462.256	3.515	40	5		JHBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000409154450	570150094	/nfs/dbraw/zinc/15/00/94/570150094.db2.gz	OLVUTMGZXSVRKP-YVLHZVERSA-N	0	1	457.464	3.683	40	5		JHBBMN
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2cccc(Br)c2)n[nH]1	ZINC000009010162	554863845	/nfs/dbraw/zinc/86/38/45/554863845.db2.gz	WDUOIDSLQZFPRO-UHFFFAOYSA-N	0	1	464.301	3.882	40	5		JHBBMN
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1	ZINC000009242723	555017423	/nfs/dbraw/zinc/01/74/23/555017423.db2.gz	VIIUZRFDNPKPBJ-CUKRAGERSA-N	0	1	468.897	3.679	40	5		JHBBMN
CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1	ZINC000016681632	556151177	/nfs/dbraw/zinc/15/11/77/556151177.db2.gz	ZHDYAKUQFDMJNV-UHFFFAOYSA-N	0	1	460.918	3.819	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102750898	569820817	/nfs/dbraw/zinc/82/08/17/569820817.db2.gz	FDRVSJNOHWSSMY-XPWALMASSA-N	0	1	493.447	3.802	40	5		JHBBMN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1	ZINC000014223882	555734715	/nfs/dbraw/zinc/73/47/15/555734715.db2.gz	CMXLQWORSXUGJH-UHFFFAOYSA-N	0	1	467.912	3.850	40	5		JHBBMN
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)cc1	ZINC000408705523	570024665	/nfs/dbraw/zinc/02/46/65/570024665.db2.gz	HRXGACUSENUEAZ-UHFFFAOYSA-N	0	1	477.520	3.513	40	5		JHBBMN
CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1	ZINC000409045538	570108581	/nfs/dbraw/zinc/10/85/81/570108581.db2.gz	ZBPICAQDEKDLFH-VIZOYTHASA-N	0	1	462.256	3.515	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409165595	570153166	/nfs/dbraw/zinc/15/31/66/570153166.db2.gz	ABCRMZYALCNDED-OVCLIPMQSA-N	0	1	463.855	3.637	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409165529	570153200	/nfs/dbraw/zinc/15/32/00/570153200.db2.gz	ZDQKKFQQZDCAQT-VIZOYTHASA-N	0	1	463.855	3.637	40	5		JHBBMN
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000026780000	556262183	/nfs/dbraw/zinc/26/21/83/556262183.db2.gz	MJBMMQNNDXDLSF-UHFFFAOYSA-N	0	1	487.450	3.956	40	5		JHBBMN
COc1ccc(C(=O)[C@H]2[C@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@H]3C=CC=NN32)cc1	ZINC000034257278	569639867	/nfs/dbraw/zinc/63/98/67/569639867.db2.gz	PKBKFBIRMARUGK-UAFMIMERSA-N	0	1	456.296	3.678	40	5		JHBBMN
CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1	ZINC000035145502	569675823	/nfs/dbraw/zinc/67/58/23/569675823.db2.gz	DSINESHXAVXWEK-UHFFFAOYSA-N	0	1	465.535	3.733	40	5		JHBBMN
O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	ZINC000020457061	527024957	/nfs/dbraw/zinc/02/49/57/527024957.db2.gz	ZWBUNMIOMVZOCL-UHFFFAOYSA-N	0	1	458.521	3.663	40	5		JHBBMN
COc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c([N+](=O)[O-])c1	ZINC000019927829	555542863	/nfs/dbraw/zinc/54/28/63/555542863.db2.gz	TXOIFEHMBUNFST-UHFFFAOYSA-N	0	1	464.301	3.882	40	5		JHBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409176895	570157307	/nfs/dbraw/zinc/15/73/07/570157307.db2.gz	AEZQDASPJSVJPN-WQRHYEAKSA-N	0	1	471.491	3.937	40	5		JHBBMN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1	ZINC000035330743	569680954	/nfs/dbraw/zinc/68/09/54/569680954.db2.gz	DAPNDSYSBWANDN-UHFFFAOYSA-N	0	1	467.912	3.850	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@@H]4CCCC[C@H]4C)c(=O)c3cc2c1=O	ZINC000040399097	569826151	/nfs/dbraw/zinc/82/61/51/569826151.db2.gz	QLZRBOBXSHNIEJ-JLTOFOAXSA-N	0	1	461.522	3.660	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(Cc4ccccc4Cl)c(=O)c3cc2c1=O	ZINC000040399115	569826176	/nfs/dbraw/zinc/82/61/76/569826176.db2.gz	LHMNDLLAMZAIIT-UHFFFAOYSA-N	0	1	489.919	3.611	40	5		JHBBMN
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000107753258	569857267	/nfs/dbraw/zinc/85/72/67/569857267.db2.gz	YYKKNSRBFIQYFT-UHFFFAOYSA-N	0	1	461.521	3.813	40	5		JHBBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O	ZINC000408932164	570080448	/nfs/dbraw/zinc/08/04/48/570080448.db2.gz	BIPGXHIQDIRWGL-MFOYZWKCSA-N	0	1	457.464	3.683	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409161025	570152014	/nfs/dbraw/zinc/15/20/14/570152014.db2.gz	SNTUHJOLTRTOMZ-RQZCQDPDSA-N	0	1	457.464	3.601	40	5		JHBBMN
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1	ZINC000408545228	570192826	/nfs/dbraw/zinc/19/28/26/570192826.db2.gz	ZTCPGGTZSFQJRF-UHFFFAOYSA-N	0	1	464.301	3.887	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018156866	556295785	/nfs/dbraw/zinc/29/57/85/556295785.db2.gz	IIKLQEGSDUZIGC-SGNDLWITSA-N	0	1	489.484	3.972	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101098107	569782425	/nfs/dbraw/zinc/78/24/25/569782425.db2.gz	HTCXICINKGOFAI-HJOGWXRNSA-N	0	1	489.484	3.972	40	5		JHBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1	ZINC000408923027	570077648	/nfs/dbraw/zinc/07/76/48/570077648.db2.gz	DRQWLCSMNKOUOZ-UHFFFAOYSA-N	0	1	471.491	3.974	40	5		JHBBMN
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409239198	570181159	/nfs/dbraw/zinc/18/11/59/570181159.db2.gz	GWPBVLYMBQZANH-LZYBPNLTSA-N	0	1	461.427	3.513	40	5		JHBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc([N+](=O)[O-])c1O	ZINC000108991492	569860237	/nfs/dbraw/zinc/86/02/37/569860237.db2.gz	VTEVTXABQQBINC-APSNUPSMSA-N	0	1	479.417	3.652	40	5		JHBBMN
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)c(OC)c1	ZINC000408566830	570203882	/nfs/dbraw/zinc/20/38/82/570203882.db2.gz	PEYYVOOYYPMHTA-UHFFFAOYSA-N	0	1	471.491	3.974	40	5		JHBBMN
O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000009064933	554884477	/nfs/dbraw/zinc/88/44/77/554884477.db2.gz	MVZXDUSXRXCMEN-UHFFFAOYSA-N	0	1	471.322	3.571	40	5		JHBBMN
COc1cccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000017919355	556271645	/nfs/dbraw/zinc/27/16/45/556271645.db2.gz	LYPNGYSKAYHGLJ-FSSWDIPSSA-N	0	1	463.421	3.794	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018086211	556285439	/nfs/dbraw/zinc/28/54/39/556285439.db2.gz	HTCXICINKGOFAI-SGNDLWITSA-N	0	1	489.484	3.972	40	5		JHBBMN
Cc1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)cc1[N+](=O)[O-]	ZINC000408545128	570192689	/nfs/dbraw/zinc/19/26/89/570192689.db2.gz	YVOODISOMCBOFK-UHFFFAOYSA-N	0	1	464.301	3.887	40	5		JHBBMN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1	ZINC000022520070	523844362	/nfs/dbraw/zinc/84/43/62/523844362.db2.gz	LVORXDMZBFVFNV-UHFFFAOYSA-N	0	1	491.547	3.655	40	5		JHBBMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)n1	ZINC000022526699	524590712	/nfs/dbraw/zinc/59/07/12/524590712.db2.gz	KYNJADLUQXEINY-UHFFFAOYSA-N	0	1	487.563	3.674	40	5		JHBBMN
COc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1	ZINC000015676032	555936025	/nfs/dbraw/zinc/93/60/25/555936025.db2.gz	JRKOVWZWIUCTOT-IBGZPJMESA-N	0	1	461.438	3.708	40	5	biogenic,in-vitro	JHBBMN
COc1cc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102753760	569821117	/nfs/dbraw/zinc/82/11/17/569821117.db2.gz	LVEVNSILPXFQHJ-TZRRMPRUSA-N	0	1	489.484	3.972	40	5		JHBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000409180367	570158929	/nfs/dbraw/zinc/15/89/29/570158929.db2.gz	RRTOEJDGXUMACW-ZDLGFXPLSA-N	0	1	471.491	3.991	40	5		JHBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)c1	ZINC000409182273	570159726	/nfs/dbraw/zinc/15/97/26/570159726.db2.gz	JOPIXJOUGKGQRE-UHFFFAOYSA-N	0	1	471.491	3.594	40	5		JHBBMN
COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c1O	ZINC000409228360	570176556	/nfs/dbraw/zinc/17/65/56/570176556.db2.gz	XUVFLNBEKOJHQN-VIZOYTHASA-N	0	1	463.855	3.637	40	5		JHBBMN
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)c(OC)c1	ZINC000408563117	570202129	/nfs/dbraw/zinc/20/21/29/570202129.db2.gz	ITWLOSQWJIIGCQ-UHFFFAOYSA-N	0	1	471.491	3.974	40	5		JHBBMN
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1	ZINC000021595762	195318209	/nfs/dbraw/zinc/31/82/09/195318209.db2.gz	FPMDMNOPGLGVAZ-UHFFFAOYSA-N	0	1	464.478	3.646	40	5		JHBBMN
COc1cccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000101112592	569783219	/nfs/dbraw/zinc/78/32/19/569783219.db2.gz	LYPNGYSKAYHGLJ-FKBYEOEOSA-N	0	1	463.421	3.794	40	5		JHBBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1O	ZINC000408877662	570061787	/nfs/dbraw/zinc/06/17/87/570061787.db2.gz	XJOOCJCXLBRWLL-PXNMLYILSA-N	0	1	461.427	3.513	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@@H]4CCC[C@H](C)[C@H]4C)c(=O)c3cc2c1=O	ZINC000253563002	570103649	/nfs/dbraw/zinc/10/36/49/570103649.db2.gz	DXYGBDQZALLMAL-PDSXEYIOSA-N	0	1	475.549	3.906	40	5		JHBBMN
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OCC)c(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409093995	570125859	/nfs/dbraw/zinc/12/58/59/570125859.db2.gz	CKSHSUNHCJWLPF-WOJGMQOQSA-N	0	1	487.490	3.773	40	5		JHBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409164308	570152838	/nfs/dbraw/zinc/15/28/38/570152838.db2.gz	GMPGDHXCAHDRQM-ZDLGFXPLSA-N	0	1	471.491	3.991	40	5		JHBBMN
O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	ZINC000020493039	527025010	/nfs/dbraw/zinc/02/50/10/527025010.db2.gz	UZOHLBHVHIZSNK-UHFFFAOYSA-N	0	1	458.521	3.663	40	5		JHBBMN
O=C(C1[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC(=O)N[C@]1(O)c1ccccc1)C(F)(F)F	ZINC000017467088	556261486	/nfs/dbraw/zinc/26/14/86/556261486.db2.gz	BUHIPWQUUOSWCH-OPYAIIAOSA-N	0	1	475.379	3.802	40	5		JHBBMN
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1SC2=NC(=O)SC2[C@@H]2c3ccccc3OC(=O)[C@@H]12	ZINC000035053016	569674038	/nfs/dbraw/zinc/67/40/38/569674038.db2.gz	QUNSVPWAELURHX-RBSFLKMASA-N	0	1	455.473	3.537	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4cccc(F)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102766022	569822845	/nfs/dbraw/zinc/82/28/45/569822845.db2.gz	URRNKCCGLYISGN-XPWALMASSA-N	0	1	493.447	3.802	40	5		JHBBMN
COc1ccc(C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@H]3C=CC=NN32)cc1	ZINC000009043381	554869784	/nfs/dbraw/zinc/86/97/84/554869784.db2.gz	PKBKFBIRMARUGK-IYWMVGAKSA-N	0	1	456.296	3.678	40	5		JHBBMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1	ZINC000013882993	555640637	/nfs/dbraw/zinc/64/06/37/555640637.db2.gz	LFIAWEUUQMGZTF-UHFFFAOYSA-N	0	1	461.887	3.708	40	5		JHBBMN
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000033873945	569636884	/nfs/dbraw/zinc/63/68/84/569636884.db2.gz	GZPHIFFZZCPQKR-UHFFFAOYSA-N	0	1	461.521	3.813	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@@H]4CCC[C@@H](C)[C@@H]4C)c(=O)c3cc2c1=O	ZINC000040399102	569826262	/nfs/dbraw/zinc/82/62/62/569826262.db2.gz	DXYGBDQZALLMAL-LRAJWGHMSA-N	0	1	475.549	3.906	40	5		JHBBMN
O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2nc[nH]c2CN1Cc1ccc([N+](=O)[O-])cc1	ZINC000015676367	555937328	/nfs/dbraw/zinc/93/73/28/555937328.db2.gz	HADGPARURTVOAZ-FQEVSTJZSA-N	0	1	459.428	3.580	40	5	biogenic,in-vitro	JHBBMN
O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc([N+](=O)[O-])c1	ZINC000032116597	556424456	/nfs/dbraw/zinc/42/44/56/556424456.db2.gz	NEJICIXJVAPVBM-UHFFFAOYSA-N	0	1	475.118	3.952	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@H]4CCC[C@H](C)[C@@H]4C)c(=O)c3cc2c1=O	ZINC000040399101	569826104	/nfs/dbraw/zinc/82/61/04/569826104.db2.gz	DXYGBDQZALLMAL-GXZWQRSESA-N	0	1	475.549	3.906	40	5		JHBBMN
COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1	ZINC000020051093	555620099	/nfs/dbraw/zinc/62/00/99/555620099.db2.gz	CBNOOOJNCPMKDJ-UHFFFAOYSA-N	0	1	464.301	3.882	40	5		JHBBMN
O=C(C1[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC(=O)N[C@@]1(O)c1ccccc1)C(F)(F)F	ZINC000017467085	556261410	/nfs/dbraw/zinc/26/14/10/556261410.db2.gz	BUHIPWQUUOSWCH-DBXWQHBBSA-N	0	1	475.379	3.802	40	5		JHBBMN
COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018190139	556300781	/nfs/dbraw/zinc/30/07/81/556300781.db2.gz	FDRVSJNOHWSSMY-VABKMULXSA-N	0	1	493.447	3.802	40	5		JHBBMN
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1	ZINC000057315668	569597120	/nfs/dbraw/zinc/59/71/20/569597120.db2.gz	JFLAOFOQSCHNTQ-UHFFFAOYSA-N	0	1	495.580	3.622	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@H]4CCC[C@@H](C)[C@@H]4C)c(=O)c3cc2c1=O	ZINC000040399103	569826064	/nfs/dbraw/zinc/82/60/64/569826064.db2.gz	DXYGBDQZALLMAL-WIEQDCTASA-N	0	1	475.549	3.906	40	5		JHBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn([C@@H]4CCC[C@H](C)[C@@H]4C)c(=O)c3cc2c1=O	ZINC000040399100	569826249	/nfs/dbraw/zinc/82/62/49/569826249.db2.gz	DXYGBDQZALLMAL-VFCRVFHLSA-N	0	1	475.549	3.906	40	5		JHBBMN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000408922811	570077610	/nfs/dbraw/zinc/07/76/10/570077610.db2.gz	SNELKVMVZLWFPY-UHFFFAOYSA-N	0	1	486.462	3.873	40	5		JHBBMN
CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1	ZINC000409054464	570111092	/nfs/dbraw/zinc/11/10/92/570111092.db2.gz	GINKPMBQGKRDPF-OVCLIPMQSA-N	0	1	462.256	3.515	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000409180879	570159123	/nfs/dbraw/zinc/15/91/23/570159123.db2.gz	WWNGRJHEYFUAIR-RQZCQDPDSA-N	0	1	457.464	3.601	40	5		JHBBMN
COc1cccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000102743873	569819429	/nfs/dbraw/zinc/81/94/29/569819429.db2.gz	LYPNGYSKAYHGLJ-BHIFYINESA-N	0	1	463.421	3.794	40	5		JHBBMN
CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-]	ZINC000408731456	570029234	/nfs/dbraw/zinc/02/92/34/570029234.db2.gz	MTAWDSHHUPHTKS-NRFANRHFSA-N	0	1	471.535	3.928	40	5		JHBBMN
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O	ZINC000409238149	570180749	/nfs/dbraw/zinc/18/07/49/570180749.db2.gz	VYTAIAVJKFCTNQ-OVCLIPMQSA-N	0	1	463.855	3.637	40	5		JHBBMN