smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]/c(=C\c2c3ccccc3cc3ccccc32)c(=O)[nH]/c1=C\c1c2ccccc2cc2ccccc21	ZINC000016525777	527435159	/nfs/dbraw/zinc/43/51/59/527435159.db2.gz	ZTWMLAIUDTVINX-CDSIFPFTSA-N	0	1	490.562	5.334	40	5		JKBBMN
O=C(c1ccc(Cl)cc1)[C@H]([C@@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1)N1CCCCC1	ZINC000001745097	553985449	/nfs/dbraw/zinc/98/54/49/553985449.db2.gz	VFBMXCBUXZNAED-RPWUZVMVSA-N	0	1	455.986	5.513	40	5		JKBBMN
O=[N+]([O-])c1ccccc1-c1nc2cc(-c3ccc4nc(-c5ccccc5[N+](=O)[O-])[nH]c4c3)ccc2[nH]1	ZINC000006446160	554540519	/nfs/dbraw/zinc/54/05/19/554540519.db2.gz	GPSAUQKAHONWDF-UHFFFAOYSA-N	0	1	476.452	6.257	40	5		JKBBMN
O=[N+]([O-])c1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5[N+](=O)[O-])[nH]c4c3)cc2[nH]1	ZINC000006446160	554540520	/nfs/dbraw/zinc/54/05/20/554540520.db2.gz	GPSAUQKAHONWDF-UHFFFAOYSA-N	0	1	476.452	6.257	40	5		JKBBMN
O=C1c2cc(-c3nc(-c4cccc(O)c4)[nH]c3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21	ZINC000006446764	554540985	/nfs/dbraw/zinc/54/09/85/554540985.db2.gz	QFURABKEHIJJNI-UHFFFAOYSA-N	0	1	459.461	6.236	40	5		JKBBMN
O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	ZINC000019928193	555543295	/nfs/dbraw/zinc/54/32/95/555543295.db2.gz	TYHUGHKHZOFQJK-UHFFFAOYSA-N	0	1	458.714	5.071	40	5		JKBBMN
O=C1C2=C(C(=O)N1c1ccc(Cl)cc1)C(c1ccc([N+](=O)[O-])cc1)Nc1ccccc1S2	ZINC000022572906	555938094	/nfs/dbraw/zinc/93/80/94/555938094.db2.gz	WVYMMABOWVFYNN-HXUWFJFHSA-N	0	1	463.902	5.335	40	5		JKBBMN
CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21	ZINC000016807632	556162417	/nfs/dbraw/zinc/16/24/17/556162417.db2.gz	YDAPZEGSPZUBPT-UHFFFAOYSA-N	0	1	493.541	5.133	40	5		JKBBMN
Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O	ZINC000026787019	556263283	/nfs/dbraw/zinc/26/32/83/556263283.db2.gz	BADSVIYBHIIAQE-UHFFFAOYSA-N	0	1	488.949	5.471	40	5		JKBBMN
Cc1ccc(N=C2C[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl	ZINC000103764526	569837945	/nfs/dbraw/zinc/83/79/45/569837945.db2.gz	KGKGVLITHHMVCX-QHCPKHFHSA-N	0	1	468.340	6.602	40	5		JKBBMN
O=Cc1ccc(Sc2nnc(-c3cc(Br)ccc3O)n2-c2ccccc2)c([N+](=O)[O-])c1	ZINC000408603942	569970130	/nfs/dbraw/zinc/97/01/30/569970130.db2.gz	HTLBUEJCSXMWSC-UHFFFAOYSA-N	0	1	497.330	5.274	40	5		JKBBMN
CC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)c2C1	ZINC000008870272	554764973	/nfs/dbraw/zinc/76/49/73/554764973.db2.gz	PLMOJASCBBUNBP-INIZCTEOSA-N	0	1	478.570	6.446	40	5		JKBBMN
CCc1ccc(N2C(=O)C3=C(C2=O)C(c2cccc([N+](=O)[O-])c2)Nc2ccccc2S3)cc1	ZINC000022564166	555935295	/nfs/dbraw/zinc/93/52/95/555935295.db2.gz	LHVSXOGRYHWSOR-JOCHJYFZSA-N	0	1	457.511	5.244	40	5		JKBBMN
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c(C)c2C	ZINC000016779779	556159547	/nfs/dbraw/zinc/15/95/47/556159547.db2.gz	ZKSQQDYOXDVYPK-UHFFFAOYSA-N	0	1	491.569	5.776	40	5		JKBBMN
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21	ZINC000016807643	556162380	/nfs/dbraw/zinc/16/23/80/556162380.db2.gz	LMARFJRTJYUGPS-UHFFFAOYSA-N	0	1	477.542	5.467	40	5		JKBBMN
Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(C)C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O	ZINC000026786969	556263227	/nfs/dbraw/zinc/26/32/27/556263227.db2.gz	JKMCBRCDWFTBMY-UHFFFAOYSA-N	0	1	488.949	5.471	40	5		JKBBMN
CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1[N+](=O)[O-]	ZINC000032116575	556424257	/nfs/dbraw/zinc/42/42/57/556424257.db2.gz	MWHGEBKEBHZTQF-UHFFFAOYSA-N	0	1	498.289	5.522	40	5		JKBBMN
Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1[N+](=O)[O-]	ZINC000032116644	556424556	/nfs/dbraw/zinc/42/45/56/556424556.db2.gz	AOLIWZMUAYIEAE-UHFFFAOYSA-N	0	1	468.263	5.432	40	5		JKBBMN
O=C1[C@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1	ZINC000102753798	569821094	/nfs/dbraw/zinc/82/10/94/569821094.db2.gz	CFQJURVDZRPFOM-AWCRTANDSA-N	0	1	488.518	6.183	40	5		JKBBMN
CCOc1cc(/C=C2\SC(=O)N(Cc3cccc4ccccc43)C2=O)cc([N+](=O)[O-])c1O	ZINC000106719606	569855040	/nfs/dbraw/zinc/85/50/40/569855040.db2.gz	ZJSTXSPSVNOXQT-NDENLUEZSA-N	0	1	450.472	5.089	40	5		JKBBMN
CCOC(=O)C1=C(C)NC(SCc2ccc([N+](=O)[O-])cc2)=N[C@H]1c1cccc(Br)c1	ZINC000408993274	570094656	/nfs/dbraw/zinc/09/46/56/570094656.db2.gz	WAAARRPYOQUKOD-IBGZPJMESA-N	0	1	490.379	5.128	40	5		JKBBMN
C=C1N=C(SCc2ccc([N+](=O)[O-])cc2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC	ZINC000408993274	570094657	/nfs/dbraw/zinc/09/46/57/570094657.db2.gz	WAAARRPYOQUKOD-IBGZPJMESA-N	0	1	490.379	5.128	40	5		JKBBMN
CCCCCCN(CCCCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000004428569	194390029	/nfs/dbraw/zinc/39/00/29/194390029.db2.gz	FIZUOZHXUSLCGE-UHFFFAOYSA-N	0	1	482.506	8.401	40	5		JKBBMN
CCCCCCN(CCCCCC)[C@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000004803438	520075717	/nfs/dbraw/zinc/07/57/17/520075717.db2.gz	ZFIWQAFBIFLDTN-JOCHJYFZSA-N	0	1	496.533	8.789	40	5		JKBBMN
O=C(c1ccc(Cl)cc1)[C@@H]([C@@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1)N1CCCCC1	ZINC000001745103	553985426	/nfs/dbraw/zinc/98/54/26/553985426.db2.gz	VFBMXCBUXZNAED-DNQXCXABSA-N	0	1	455.986	5.513	40	5		JKBBMN
CC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)c2C1	ZINC000008870271	554764962	/nfs/dbraw/zinc/76/49/62/554764962.db2.gz	PLMOJASCBBUNBP-MRXNPFEDSA-N	0	1	478.570	6.446	40	5		JKBBMN
CCc1ccc(N2C(=O)C3=C(C2=O)C(c2cccc([N+](=O)[O-])c2)Nc2ccccc2S3)cc1	ZINC000022564161	555935338	/nfs/dbraw/zinc/93/53/38/555935338.db2.gz	LHVSXOGRYHWSOR-QFIPXVFZSA-N	0	1	457.511	5.244	40	5		JKBBMN
O=C1C2=C(C(=O)N1c1ccc(Cl)cc1)C(c1ccc([N+](=O)[O-])cc1)Nc1ccccc1S2	ZINC000022572901	555938121	/nfs/dbraw/zinc/93/81/21/555938121.db2.gz	WVYMMABOWVFYNN-FQEVSTJZSA-N	0	1	463.902	5.335	40	5		JKBBMN
CCCCCN(CCCCC)[C@@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000016943228	556181671	/nfs/dbraw/zinc/18/16/71/556181671.db2.gz	ORIJKPVNLCWKRL-FQEVSTJZSA-N	0	1	468.479	8.009	40	5		JKBBMN
CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc([N+](=O)[O-])c1O	ZINC000106700425	569854803	/nfs/dbraw/zinc/85/48/03/569854803.db2.gz	KAZQYOVLSUNJJK-APSNUPSMSA-N	0	1	469.302	5.242	40	5		JKBBMN
O=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1	ZINC000408606849	569971327	/nfs/dbraw/zinc/97/13/27/569971327.db2.gz	RJSXSBKAZVPWGJ-UHFFFAOYSA-N	0	1	497.330	5.274	40	5		JKBBMN
Cc1ccc2nc(Sc3ccc(C=C4SC(=O)N(Cc5cccc([N+](=O)[O-])c5)C4=O)o3)[nH]c2c1	ZINC000408917900	570076012	/nfs/dbraw/zinc/07/60/12/570076012.db2.gz	CMMQGYGFJRIRFZ-YBFXNURJSA-N	0	1	492.538	5.760	40	5		JKBBMN
CCOC(=O)C1=C(C)NC(SCc2ccc([N+](=O)[O-])cc2)=N[C@@H]1c1cccc(Br)c1	ZINC000408993276	570094730	/nfs/dbraw/zinc/09/47/30/570094730.db2.gz	WAAARRPYOQUKOD-LJQANCHMSA-N	0	1	490.379	5.128	40	5		JKBBMN
C=C1N=C(SCc2ccc([N+](=O)[O-])cc2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC	ZINC000408993276	570094732	/nfs/dbraw/zinc/09/47/32/570094732.db2.gz	WAAARRPYOQUKOD-LJQANCHMSA-N	0	1	490.379	5.128	40	5		JKBBMN
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21	ZINC000016779769	556159589	/nfs/dbraw/zinc/15/95/89/556159589.db2.gz	FWNFMLWEEVYUNQ-UHFFFAOYSA-N	0	1	463.515	5.159	40	5		JKBBMN
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21	ZINC000016807621	556162348	/nfs/dbraw/zinc/16/23/48/556162348.db2.gz	ZMJZDYZREUTUDZ-UHFFFAOYSA-N	0	1	463.515	5.159	40	5		JKBBMN
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1	ZINC000032116766	556425114	/nfs/dbraw/zinc/42/51/14/556425114.db2.gz	LRCDKGKHLQDZTH-RUDMXATFSA-N	0	1	480.274	5.523	40	5		JKBBMN
O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1	ZINC000032116802	556425461	/nfs/dbraw/zinc/42/54/61/556425461.db2.gz	OPOTYIWVMBGCSI-UHFFFAOYSA-N	0	1	454.236	5.123	40	5		JKBBMN
Cc1ccc(N=C2C[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl	ZINC000103764522	569837889	/nfs/dbraw/zinc/83/78/89/569837889.db2.gz	KGKGVLITHHMVCX-HSZRJFAPSA-N	0	1	468.340	6.602	40	5		JKBBMN
CCCCCN(CCCCC)[C@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001593475	194128938	/nfs/dbraw/zinc/12/89/38/194128938.db2.gz	ORIJKPVNLCWKRL-HXUWFJFHSA-N	0	1	468.479	8.009	40	5		JKBBMN
CCCCCN(CCCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001729529	194132148	/nfs/dbraw/zinc/13/21/48/194132148.db2.gz	YZMHVVABFHELFO-UHFFFAOYSA-N	0	1	454.452	7.621	40	5		JKBBMN
O=S(=O)(Nc1ncccn1)c1ccc(NCc2c3ccccc3nc3cc(Cl)ccc32)cc1	ZINC000005614304	527258361	/nfs/dbraw/zinc/25/83/61/527258361.db2.gz	FLMBEJGAYROJRM-UHFFFAOYSA-N	0	1	475.961	5.244	40	5		JKBBMN
O=C1c2cc(-c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21	ZINC000006446754	554540916	/nfs/dbraw/zinc/54/09/16/554540916.db2.gz	GVWZVFZRFYQDTA-UHFFFAOYSA-N	0	1	488.459	6.439	40	5		JKBBMN
Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2Cl)c1	ZINC000014153634	555710069	/nfs/dbraw/zinc/71/00/69/555710069.db2.gz	BELHANDDGANEAU-UHFFFAOYSA-N	0	1	473.938	5.227	40	5		JKBBMN
Cc1cc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)ccc1[N+](=O)[O-]	ZINC000032116569	556424232	/nfs/dbraw/zinc/42/42/32/556424232.db2.gz	YZEGZDSYUBAMRX-UHFFFAOYSA-N	0	1	468.263	5.432	40	5		JKBBMN
O=[N+]([O-])c1cc([N+](=O)[O-])c(NN(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000100359560	569757953	/nfs/dbraw/zinc/75/79/53/569757953.db2.gz	XBBSJCPHGTXXHU-UHFFFAOYSA-N	0	1	464.221	5.883	40	5		JKBBMN
CCCCCCN(CCCCCC)[C@@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000008615119	520074286	/nfs/dbraw/zinc/07/42/86/520074286.db2.gz	ZFIWQAFBIFLDTN-QFIPXVFZSA-N	0	1	496.533	8.789	40	5		JKBBMN
COc1ccc(-c2[nH]c(-c3ccc(Br)c([N+](=O)[O-])c3)nc2-c2ccccc2)cc1	ZINC000006240009	523073365	/nfs/dbraw/zinc/07/33/65/523073365.db2.gz	AZLOIIQVWKETRF-UHFFFAOYSA-N	0	1	450.292	6.090	40	5		JKBBMN
O=S(=O)(Nc1nccs1)c1ccc(NCc2c3ccccc3nc3cc(Cl)ccc32)cc1	ZINC000005614310	527258673	/nfs/dbraw/zinc/25/86/73/527258673.db2.gz	SLJHUIGAQAPNKN-UHFFFAOYSA-N	0	1	481.002	5.911	40	5		JKBBMN
O=C(c1ccc(Cl)cc1)[C@H]([C@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1)N1CCCCC1	ZINC000001745093	553985348	/nfs/dbraw/zinc/98/53/48/553985348.db2.gz	VFBMXCBUXZNAED-ZEQRLZLVSA-N	0	1	455.986	5.513	40	5		JKBBMN
O=C(c1ccc(Cl)cc1)[C@@H]([C@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1)N1CCCCC1	ZINC000001745100	553985401	/nfs/dbraw/zinc/98/54/01/553985401.db2.gz	VFBMXCBUXZNAED-BJKOFHAPSA-N	0	1	455.986	5.513	40	5		JKBBMN
Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1	ZINC000008810600	554690943	/nfs/dbraw/zinc/69/09/43/554690943.db2.gz	PBULIXLMJJOIPQ-UHFFFAOYSA-N	0	1	498.319	5.402	40	5		JKBBMN
COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1	ZINC000019929196	555545780	/nfs/dbraw/zinc/54/57/80/555545780.db2.gz	RHEJSQOQOWCOAP-UHFFFAOYSA-N	0	1	488.740	5.080	40	5		JKBBMN
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21	ZINC000016807707	556162429	/nfs/dbraw/zinc/16/24/29/556162429.db2.gz	HPFPYEBEHHBDIW-UHFFFAOYSA-N	0	1	477.542	5.467	40	5		JKBBMN
O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000032116658	556424431	/nfs/dbraw/zinc/42/44/31/556424431.db2.gz	BKQVTKRZXKYKKF-UHFFFAOYSA-N	0	1	488.681	5.777	40	5		JKBBMN
O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000032116683	556424866	/nfs/dbraw/zinc/42/48/66/556424866.db2.gz	DZPHUQGYAHXQQI-UHFFFAOYSA-N	0	1	488.681	5.777	40	5		JKBBMN
O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000032116767	556425170	/nfs/dbraw/zinc/42/51/70/556425170.db2.gz	VBYKLHKLDLTPGO-UHFFFAOYSA-N	0	1	499.233	5.032	40	5		JKBBMN
Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)ccc2Cl)c(C)c1	ZINC000408547688	570193796	/nfs/dbraw/zinc/19/37/96/570193796.db2.gz	LIRVBFYADBWESP-UHFFFAOYSA-N	0	1	473.938	5.227	40	5		JKBBMN
CCc1nnc(SCc2ccc(NC(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)cc2)[nH]1	ZINC000020611430	195185211	/nfs/dbraw/zinc/18/52/11/195185211.db2.gz	IWEKMPQAJWVACK-UHFFFAOYSA-N	0	1	473.967	5.688	40	5		JKBBMN
CCc1n[nH]c(SCc2ccc(NC(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)cc2)n1	ZINC000020611430	195185214	/nfs/dbraw/zinc/18/52/14/195185214.db2.gz	IWEKMPQAJWVACK-UHFFFAOYSA-N	0	1	473.967	5.688	40	5		JKBBMN
O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1F)c1ccc(Cl)cc1Cl	ZINC000008810571	554690987	/nfs/dbraw/zinc/69/09/87/554690987.db2.gz	UYHFAMRWTUZWNF-UHFFFAOYSA-N	0	1	484.292	5.094	40	5		JKBBMN
O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	ZINC000019928760	555544673	/nfs/dbraw/zinc/54/46/73/555544673.db2.gz	SZDMWYDYYVGMIH-UHFFFAOYSA-N	0	1	458.714	5.071	40	5		JKBBMN
O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000020195588	555695671	/nfs/dbraw/zinc/69/56/71/555695671.db2.gz	OIXDXFGONSOLNM-UHFFFAOYSA-N	0	1	458.714	5.071	40	5		JKBBMN
Cc1nnc(SCc2ccc(NC(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)cc2)[nH]1	ZINC000020293595	555762237	/nfs/dbraw/zinc/76/22/37/555762237.db2.gz	ZQYFESPOUXMTRL-UHFFFAOYSA-N	0	1	459.940	5.434	40	5		JKBBMN
Cc1n[nH]c(SCc2ccc(NC(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)cc2)n1	ZINC000020293595	555762241	/nfs/dbraw/zinc/76/22/41/555762241.db2.gz	ZQYFESPOUXMTRL-UHFFFAOYSA-N	0	1	459.940	5.434	40	5		JKBBMN
CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21	ZINC000016779773	556159580	/nfs/dbraw/zinc/15/95/80/556159580.db2.gz	MUJJHXMWKWXRLH-UHFFFAOYSA-N	0	1	493.541	5.133	40	5		JKBBMN
CC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c(C)c2C	ZINC000016807645	556162402	/nfs/dbraw/zinc/16/24/02/556162402.db2.gz	RSRLMIWKLZBEOH-UHFFFAOYSA-N	0	1	491.569	5.776	40	5		JKBBMN
COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1[N+](=O)[O-]	ZINC000032116499	556423876	/nfs/dbraw/zinc/42/38/76/556423876.db2.gz	ZUBFVVNVFYRPMS-UHFFFAOYSA-N	0	1	484.262	5.132	40	5		JKBBMN
O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000032116697	556424852	/nfs/dbraw/zinc/42/48/52/556424852.db2.gz	IBJFJNSBQBGTEG-UHFFFAOYSA-N	0	1	488.681	5.777	40	5		JKBBMN
CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc([N+](=O)[O-])c1O	ZINC000106718029	569855012	/nfs/dbraw/zinc/85/50/12/569855012.db2.gz	COXBYPBRYRDLIJ-PXNMLYILSA-N	0	1	469.302	5.242	40	5		JKBBMN
CCc1nnc(SCc2ccc(NC(=O)c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)cc2)[nH]1	ZINC000020611436	195185114	/nfs/dbraw/zinc/18/51/14/195185114.db2.gz	RRPQOUDWQFGFEK-UHFFFAOYSA-N	0	1	479.518	5.089	40	5		JKBBMN
CCc1n[nH]c(SCc2ccc(NC(=O)c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)cc2)n1	ZINC000020611436	195185118	/nfs/dbraw/zinc/18/51/18/195185118.db2.gz	RRPQOUDWQFGFEK-UHFFFAOYSA-N	0	1	479.518	5.089	40	5		JKBBMN
O=[N+]([O-])c1ccc(-c2nc3c([nH]2)c2cc(I)ccc2c2ccccc32)cc1	ZINC000006446942	554541262	/nfs/dbraw/zinc/54/12/62/554541262.db2.gz	AKXBTPBUZMMQFO-UHFFFAOYSA-N	0	1	465.250	6.049	40	5		JKBBMN
CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21	ZINC000008871939	554767798	/nfs/dbraw/zinc/76/77/98/554767798.db2.gz	BSVHPVHWLGVEDR-UHFFFAOYSA-N	0	1	466.899	5.061	40	5		JKBBMN
CCCc1oc2c(cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OCC	ZINC000008974100	554845457	/nfs/dbraw/zinc/84/54/57/554845457.db2.gz	DEJIPRPWPQLLGT-UHFFFAOYSA-N	0	1	482.514	5.424	40	5		JKBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc2c3c(oc2c2ccccc12)CC[C@@H](C)C3	ZINC000008974207	554845808	/nfs/dbraw/zinc/84/58/08/554845808.db2.gz	JXEQEMMVMRJPBK-CQSZACIVSA-N	0	1	450.516	5.728	40	5		JKBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc2c3c(oc2c2ccccc12)CC[C@H](C)C3	ZINC000008974206	554845822	/nfs/dbraw/zinc/84/58/22/554845822.db2.gz	JXEQEMMVMRJPBK-AWEZNQCLSA-N	0	1	450.516	5.728	40	5		JKBBMN
Cc1c(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cccc1[N+](=O)[O-]	ZINC000032116720	556424873	/nfs/dbraw/zinc/42/48/73/556424873.db2.gz	OJNLIETZPKIOHE-UHFFFAOYSA-N	0	1	468.263	5.432	40	5		JKBBMN
CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000037345760	569783295	/nfs/dbraw/zinc/78/32/95/569783295.db2.gz	RZBHIIWYACRLTI-LZYBPNLTSA-N	0	1	469.302	5.242	40	5		JKBBMN
O=C1[C@@H]2[C@H](c3c4ccccc4cc4ccccc43)N(c3ccccc3)O[C@@H]2C(=O)N1c1ccc(F)cc1	ZINC000102753803	569821105	/nfs/dbraw/zinc/82/11/05/569821105.db2.gz	CFQJURVDZRPFOM-ULNSLHSMSA-N	0	1	488.518	6.183	40	5		JKBBMN
Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)ccc2Cl)cc1C	ZINC000408545685	570192927	/nfs/dbraw/zinc/19/29/27/570192927.db2.gz	MIDBTMSCYKVDON-UHFFFAOYSA-N	0	1	473.938	5.227	40	5		JKBBMN
Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)ccc2Cl)c1	ZINC000408546772	570193518	/nfs/dbraw/zinc/19/35/18/570193518.db2.gz	VNJLRFNJLQMEBZ-UHFFFAOYSA-N	0	1	473.938	5.227	40	5		JKBBMN