smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c1[O-]	ZINC000409229113	557015569	/nfs/dbraw/zinc/01/55/69/557015569.db2.gz	JYTCHRHNTLQTMX-GIDUJCDVSA-N	-1	0	447.400	3.123	40	5		IGBBRM
Cc1cc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1Br	ZINC000224780470	569186267	/nfs/dbraw/zinc/18/62/67/569186267.db2.gz	KKZHQDWWLODCTJ-UHFFFAOYSA-N	-1	0	443.275	3.254	40	5		IGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccccc1	ZINC000033793947	569246997	/nfs/dbraw/zinc/24/69/97/569246997.db2.gz	UHDWHZLEHADOEE-VQHVLOKHSA-N	-1	0	425.397	3.021	40	5		IGBBRM
O=C([O-])Cc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1	ZINC000020153220	569336109	/nfs/dbraw/zinc/33/61/09/569336109.db2.gz	ZOFXLGYGINLKPJ-UHFFFAOYSA-N	-1	0	442.497	3.339	40	5		IGBBRM
O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1	ZINC000009056376	555507770	/nfs/dbraw/zinc/50/77/70/555507770.db2.gz	CLKZAOJOJYRCTB-YRSZXAOTSA-N	-1	0	440.411	3.170	40	5		IGBBRM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)n1	ZINC000013883103	556748029	/nfs/dbraw/zinc/74/80/29/556748029.db2.gz	QIBSXJMHCIZXDQ-UHFFFAOYSA-N	-1	0	441.469	3.363	40	5		IGBBRM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000013882994	556748217	/nfs/dbraw/zinc/74/82/17/556748217.db2.gz	SRPDAXSCOPYMRU-UHFFFAOYSA-N	-1	0	433.833	3.091	40	5		IGBBRM
O=c1[nH][n-]c(-c2ccc([N+](=O)[O-])cc2)c1-n1nc(-c2ccccc2)c2ccccc2c1=O	ZINC000102916286	557411967	/nfs/dbraw/zinc/41/19/67/557411967.db2.gz	XUWPFLFLMRZOLL-NRFANRHFSA-N	-1	0	425.404	3.047	40	5		IGBBRM
CC(C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O	ZINC000409016741	556627417	/nfs/dbraw/zinc/62/74/17/556627417.db2.gz	HYJDNEPYCDIHHW-ONNFQVAWSA-N	-1	0	434.211	3.350	40	5		IGBBRM
O=C([O-])C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	ZINC000013635413	556704755	/nfs/dbraw/zinc/70/47/55/556704755.db2.gz	CWMWBHQDFXSEDL-IYZJKTGWSA-N	-1	0	440.411	3.230	40	5		IGBBRM
COc1ccc(C(=O)N2CCN([C@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]	ZINC000408610724	557421653	/nfs/dbraw/zinc/42/16/53/557421653.db2.gz	RWEGURDCFWWYFY-GOSISDBHSA-N	-1	0	445.447	3.106	40	5		IGBBRM
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000106710799	557531646	/nfs/dbraw/zinc/53/16/46/557531646.db2.gz	GQJZXSKMVZQFAP-YBEGLDIGSA-N	-1	0	443.437	3.374	40	5		IGBBRM
Cc1c(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])cccc1[N+](=O)[O-]	ZINC000016250144	568874901	/nfs/dbraw/zinc/87/49/01/568874901.db2.gz	JXYJAACBOZGBDS-UHFFFAOYSA-N	-1	0	438.259	3.491	40	5		IGBBRM
Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000017095859	569172708	/nfs/dbraw/zinc/17/27/08/569172708.db2.gz	GOEIIMOICIDDKY-UHFFFAOYSA-N	-1	0	428.499	3.045	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000409132205	556631128	/nfs/dbraw/zinc/63/11/28/556631128.db2.gz	NMIQIHGRHSWYED-RQZCQDPDSA-N	-1	0	444.421	3.303	40	5		IGBBRM
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3[O-])C2=O)cc1	ZINC000409105584	556958519	/nfs/dbraw/zinc/95/85/19/556958519.db2.gz	ISMSIOQSPXZPIG-MHWRWJLKSA-N	-1	0	443.437	3.374	40	5		IGBBRM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1	ZINC000033400942	557808066	/nfs/dbraw/zinc/80/80/66/557808066.db2.gz	UXANMEMITBNACN-UHFFFAOYSA-N	-1	0	433.467	3.196	40	5		IGBBRM
O=C([O-])CN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000225031231	569213753	/nfs/dbraw/zinc/21/37/53/569213753.db2.gz	VAZJQXVJTQWIEZ-UHFFFAOYSA-N	-1	0	442.449	3.454	40	5		IGBBRM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000113890124	569297060	/nfs/dbraw/zinc/29/70/60/569297060.db2.gz	ZTJITQMKGABLNR-UHFFFAOYSA-N	-1	0	435.241	3.190	40	5		IGBBRM
COc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])cc1Br	ZINC000012498111	569304479	/nfs/dbraw/zinc/30/44/79/569304479.db2.gz	BAYBELWXBVJSJI-UHFFFAOYSA-N	-1	0	426.248	3.198	40	5		IGBBRM
O=C([O-])Cc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1	ZINC000020153061	569336237	/nfs/dbraw/zinc/33/62/37/569336237.db2.gz	SCLLZVNLGBMZOC-UHFFFAOYSA-N	-1	0	442.497	3.339	40	5		IGBBRM
COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1	ZINC000020153339	569336239	/nfs/dbraw/zinc/33/62/39/569336239.db2.gz	KAPOPJYJINHLSD-UHFFFAOYSA-N	-1	0	444.469	3.029	40	5		IGBBRM
COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OCc1ccccc1[N+](=O)[O-]	ZINC000035108811	555779043	/nfs/dbraw/zinc/77/90/43/555779043.db2.gz	LFOFYBGSRMMCQZ-SOFGYWHQSA-N	-1	0	440.368	3.050	40	5		IGBBRM
Cc1cc2c(nc3s/c(=C\c4cc([N+](=O)[O-])cc(Br)c4[O-])c(=O)n23)c(C)c1	ZINC000408721031	556618222	/nfs/dbraw/zinc/61/82/22/556618222.db2.gz	IHGWJZDVAOAADT-NSIKDUERSA-N	-1	0	446.282	3.450	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409248843	556635853	/nfs/dbraw/zinc/63/58/53/556635853.db2.gz	RPJUNYHZYLRSOF-VIZOYTHASA-N	-1	0	447.400	3.123	40	5		IGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000409322258	556637319	/nfs/dbraw/zinc/63/73/19/556637319.db2.gz	IRLPSFQXDOXZGD-ALCCZGGFSA-N	-1	0	440.368	3.462	40	5		IGBBRM
O=C([O-])C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	ZINC000013635421	556704778	/nfs/dbraw/zinc/70/47/78/556704778.db2.gz	CWMWBHQDFXSEDL-YRSZXAOTSA-N	-1	0	440.411	3.230	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000409125599	556965170	/nfs/dbraw/zinc/96/51/70/556965170.db2.gz	DDCVWECONPRPJY-CAOOACKPSA-N	-1	0	444.421	3.303	40	5		IGBBRM
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O	ZINC000205785279	557095182	/nfs/dbraw/zinc/09/51/82/557095182.db2.gz	WGOCLZCXTSDKJZ-NYYWCZLTSA-N	-1	0	445.247	3.051	40	5		IGBBRM
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc(I)cc1	ZINC000014270318	557429736	/nfs/dbraw/zinc/42/97/36/557429736.db2.gz	FMJKOGQLRCHFCF-UHFFFAOYSA-N	-1	0	443.222	3.032	40	5		IGBBRM
O=C([O-])c1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1O	ZINC000020153224	569336359	/nfs/dbraw/zinc/33/63/59/569336359.db2.gz	MCEZTWFMBGUFJM-UHFFFAOYSA-N	-1	0	444.469	3.116	40	5		IGBBRM
COc1cc(/C=C2/NC(=O)[N-]C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1	ZINC000408916941	556888618	/nfs/dbraw/zinc/88/86/18/556888618.db2.gz	JDQGQSTVMRXIOF-MKMNVTDBSA-N	-1	0	448.229	3.125	40	5		IGBBRM
O=c1[nH][n-]c(-c2ccc([N+](=O)[O-])cc2)c1-n1nc(-c2ccccc2)c2ccccc2c1=O	ZINC000102916283	557411954	/nfs/dbraw/zinc/41/19/54/557411954.db2.gz	XUWPFLFLMRZOLL-OAQYLSRUSA-N	-1	0	425.404	3.047	40	5		IGBBRM
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)s1	ZINC000224362306	568923429	/nfs/dbraw/zinc/92/34/29/568923429.db2.gz	NZKHOMXRYYPCOU-UHFFFAOYSA-N	-1	0	433.471	3.116	40	5		IGBBRM
O=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1	ZINC000002030872	568936621	/nfs/dbraw/zinc/93/66/21/568936621.db2.gz	VFICUBKLHKCNNO-UHFFFAOYSA-N	-1	0	441.421	3.346	40	5		IGBBRM
CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000109047027	569253531	/nfs/dbraw/zinc/25/35/31/569253531.db2.gz	IVZBGPLSASOWTN-OVCLIPMQSA-N	-1	0	448.409	3.315	40	5		IGBBRM
Cc1cc(C(=O)[O-])ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1	ZINC000020153347	569336310	/nfs/dbraw/zinc/33/63/10/569336310.db2.gz	BITIFBLHZCZFSX-UHFFFAOYSA-N	-1	0	428.470	3.328	40	5		IGBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccs1	ZINC000059109355	569459004	/nfs/dbraw/zinc/45/90/04/569459004.db2.gz	WNRNPEASNUBJOD-FNORWQNLSA-N	-1	0	429.410	3.234	40	5		IGBBRM
CCOc1ccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])cc(OC)c3[O-])N(C)C2=S)cc1	ZINC000409030899	556926992	/nfs/dbraw/zinc/92/69/92/556926992.db2.gz	FQIZVMWTGUMYOH-YBEGLDIGSA-N	-1	0	429.454	3.312	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409154470	556979137	/nfs/dbraw/zinc/97/91/37/556979137.db2.gz	OOYKHFWOALQPLM-CXUHLZMHSA-N	-1	0	443.437	3.292	40	5		IGBBRM
Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Br	ZINC000016347687	568877507	/nfs/dbraw/zinc/87/75/07/568877507.db2.gz	UZZVEUVFWVWAQU-UHFFFAOYSA-N	-1	0	438.259	3.491	40	5		IGBBRM
Cc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000016347835	568877546	/nfs/dbraw/zinc/87/75/46/568877546.db2.gz	MMBQIWQJJWRZBU-UHFFFAOYSA-N	-1	0	438.259	3.491	40	5		IGBBRM
Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000017095861	569173053	/nfs/dbraw/zinc/17/30/53/569173053.db2.gz	IEQNZKVYLGRAMQ-UHFFFAOYSA-N	-1	0	428.499	3.045	40	5		IGBBRM
Cc1cc(N(CC(=O)[O-])S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1Br	ZINC000225083685	569215602	/nfs/dbraw/zinc/21/56/02/569215602.db2.gz	SKPXFRYMANAYNB-UHFFFAOYSA-N	-1	0	443.275	3.254	40	5		IGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1	ZINC000033631395	569245031	/nfs/dbraw/zinc/24/50/31/569245031.db2.gz	KFWBXQPYKMWGPN-KRXBUXKQSA-N	-1	0	443.799	3.435	40	5		IGBBRM
O=C(NCc1ccccc1)c1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000020106824	569333842	/nfs/dbraw/zinc/33/38/42/569333842.db2.gz	YRVUDMHNSXGSJW-UHFFFAOYSA-N	-1	0	425.466	3.467	40	5		IGBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc(C)cc1	ZINC000035362089	556083944	/nfs/dbraw/zinc/08/39/44/556083944.db2.gz	LGVUGMKPWIVNQN-UXBLZVDNSA-N	-1	0	437.408	3.480	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409153032	556631400	/nfs/dbraw/zinc/63/14/00/556631400.db2.gz	KPMCDPCEZOXSEI-CXUHLZMHSA-N	-1	0	443.437	3.292	40	5		IGBBRM
Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1	ZINC000409174103	556633087	/nfs/dbraw/zinc/63/30/87/556633087.db2.gz	LHFQPIVLARUXEA-UHFFFAOYSA-N	-1	0	449.876	3.392	40	5		IGBBRM
Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)[O-])o1)c1c(C)[nH][nH]c1=O	ZINC000409046406	556930811	/nfs/dbraw/zinc/93/08/11/556930811.db2.gz	KLJAQUZJCPETFA-UHFFFAOYSA-N	-1	0	439.384	3.207	40	5		IGBBRM
Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)C2=O)c1	ZINC000409234364	557025585	/nfs/dbraw/zinc/02/55/85/557025585.db2.gz	VXGOWPYGNPCVCF-VGOFMYFVSA-N	-1	0	432.230	3.464	40	5		IGBBRM
Cc1cc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000016283160	568875432	/nfs/dbraw/zinc/87/54/32/568875432.db2.gz	BSHUXROFBAVIHU-UHFFFAOYSA-N	-1	0	438.259	3.491	40	5		IGBBRM
O=C([O-])c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1O	ZINC000020153222	526376899	/nfs/dbraw/zinc/37/68/99/526376899.db2.gz	WIFLTILKJWSEQB-UHFFFAOYSA-N	-1	0	444.469	3.116	40	5		IGBBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C1=O	ZINC000408594629	555961158	/nfs/dbraw/zinc/96/11/58/555961158.db2.gz	ULMTXKKLFXMNBH-QDEBKDIKSA-N	-1	0	426.168	3.139	40	5		IGBBRM
O=[N+]([O-])c1ccc([N-]c2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1	ZINC000100505038	557411413	/nfs/dbraw/zinc/41/14/13/557411413.db2.gz	SBJRIKVHHNYYDR-UHFFFAOYSA-N	-1	0	425.111	3.454	40	5		IGBBRM
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1cccc(I)c1	ZINC000035999671	568941988	/nfs/dbraw/zinc/94/19/88/568941988.db2.gz	KSEIJNVEYJTVKD-UHFFFAOYSA-N	-1	0	443.222	3.032	40	5		IGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccc(C)cc1	ZINC000034688203	569247222	/nfs/dbraw/zinc/24/72/22/569247222.db2.gz	IQLGOGHLJWYWQE-WEVVVXLNSA-N	-1	0	439.424	3.329	40	5		IGBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccccc3[N+](=O)[O-])c3ccccc23)[nH]1	ZINC000108113739	569252333	/nfs/dbraw/zinc/25/23/33/569252333.db2.gz	MMZPRUVJFRLVMI-MDZDMXLPSA-N	-1	0	433.380	3.053	40	5		IGBBRM
Cc1[nH]c2[n-]n(-c3nc4ccccc4s3)c(=O)c2c(=O)c1Cc1cccc([N+](=O)[O-])c1	ZINC000010152748	569299450	/nfs/dbraw/zinc/29/94/50/569299450.db2.gz	IKGKXFOHXGIUPM-UHFFFAOYSA-N	-1	0	433.449	3.424	40	5		IGBBRM
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1ccccc1I	ZINC000012495549	569304503	/nfs/dbraw/zinc/30/45/03/569304503.db2.gz	VVNVXOBYSVSEBB-UHFFFAOYSA-N	-1	0	443.222	3.032	40	5		IGBBRM
CN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccs2)[C@]1(O)C(F)(F)F	ZINC000004009105	569458023	/nfs/dbraw/zinc/45/80/23/569458023.db2.gz	VBOPKTYHIIMLBP-XEZPLFJOSA-N	-1	0	429.376	3.102	40	5		IGBBRM
Cc1cc(C(=O)[O-])ccc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000020153168	524193091	/nfs/dbraw/zinc/19/30/91/524193091.db2.gz	PYCDJFQZFVSLRB-UHFFFAOYSA-N	-1	0	428.470	3.328	40	5		IGBBRM
O=C([O-])c1cc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1O	ZINC000020153065	526352724	/nfs/dbraw/zinc/35/27/24/526352724.db2.gz	HMNUQPNWIMQXRU-UHFFFAOYSA-N	-1	0	444.469	3.116	40	5		IGBBRM
O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1	ZINC000008783345	556846417	/nfs/dbraw/zinc/84/64/17/556846417.db2.gz	CLKZAOJOJYRCTB-HRZAVBMWSA-N	-1	0	440.411	3.170	40	5		IGBBRM
CCOC(=O)COc1c(Cl)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1Cl	ZINC000409349260	557077138	/nfs/dbraw/zinc/07/71/38/557077138.db2.gz	VFXMXMOPBNTJHU-ONEGZZNKSA-N	-1	0	430.200	3.215	40	5		IGBBRM
COc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])cc(Cl)c2[O-])cc(OC)c1OC	ZINC000015320075	568755303	/nfs/dbraw/zinc/75/53/03/568755303.db2.gz	ONHBLNDPORZXJI-UHFFFAOYSA-N	-1	0	441.849	3.106	40	5		IGBBRM
O=C([O-])c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1	ZINC000015675734	526365733	/nfs/dbraw/zinc/36/57/33/526365733.db2.gz	BMNMQOJMLNEOMO-IBGZPJMESA-N	-1	0	446.423	3.366	40	5	biogenic,in-vitro	IGBBRM
O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1	ZINC000017095796	526377276	/nfs/dbraw/zinc/37/72/76/526377276.db2.gz	JUFPXMFNCFTZIU-UHFFFAOYSA-N	-1	0	428.470	3.410	40	5		IGBBRM
COC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1	ZINC000408750496	556619775	/nfs/dbraw/zinc/61/97/75/556619775.db2.gz	NVGFPHFRCCWKSM-UHFFFAOYSA-N	-1	0	447.450	3.420	40	5		IGBBRM
CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000071980426	557333686	/nfs/dbraw/zinc/33/36/86/557333686.db2.gz	KKEUDHBKUNTJNE-WGAFOPHPSA-N	-1	0	435.433	3.361	40	5		IGBBRM
Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000017095800	569172477	/nfs/dbraw/zinc/17/24/77/569172477.db2.gz	VQNJFCZFZJWVDF-UHFFFAOYSA-N	-1	0	428.470	3.328	40	5		IGBBRM
O=C([O-])c1cccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1	ZINC000017095795	569172487	/nfs/dbraw/zinc/17/24/87/569172487.db2.gz	XPVVPBLFFZWINH-UHFFFAOYSA-N	-1	0	428.470	3.410	40	5		IGBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)cc1Cl	ZINC000224970628	569204762	/nfs/dbraw/zinc/20/47/62/569204762.db2.gz	IHEUCIITDURASN-UHFFFAOYSA-N	-1	0	435.241	3.190	40	5		IGBBRM
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3C)s2)c1	ZINC000225861284	569409370	/nfs/dbraw/zinc/40/93/70/569409370.db2.gz	NBRDOLGWHDUVBH-UHFFFAOYSA-N	-1	0	433.471	3.116	40	5		IGBBRM
Cc1cccc(CN2C(=O)N/C(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])C2=O)c1	ZINC000409224740	557013487	/nfs/dbraw/zinc/01/34/87/557013487.db2.gz	IWGLBSONQZBAAR-VIZOYTHASA-N	-1	0	432.230	3.464	40	5		IGBBRM
Cc1ccc(CN2C(=O)N/C(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])C2=O)cc1	ZINC000409246130	557027664	/nfs/dbraw/zinc/02/76/64/557027664.db2.gz	FJNOGTIWJVJBPE-VIZOYTHASA-N	-1	0	432.230	3.464	40	5		IGBBRM
CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000014269258	557428241	/nfs/dbraw/zinc/42/82/41/557428241.db2.gz	ZXGVTLTUQYXSFP-UHFFFAOYSA-N	-1	0	442.526	3.299	40	5		IGBBRM
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	ZINC000014270321	557429650	/nfs/dbraw/zinc/42/96/50/557429650.db2.gz	FORWURGJJFWUKT-UHFFFAOYSA-N	-1	0	445.457	3.326	40	5		IGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1Cl	ZINC000107675875	569250828	/nfs/dbraw/zinc/25/08/28/569250828.db2.gz	WEZYZVSIVBMLGO-SOFGYWHQSA-N	-1	0	443.799	3.023	40	5		IGBBRM
Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cccc([N+](=O)[O-])c1C	ZINC000008831545	569290975	/nfs/dbraw/zinc/29/09/75/569290975.db2.gz	CCXAPCGQGYMYSF-UHFFFAOYSA-N	-1	0	442.526	3.354	40	5		IGBBRM
O=C1OC(c2ccccc2)=N/C1=C\c1cc(I)c([O-])c([N+](=O)[O-])c1	ZINC000059484433	569461605	/nfs/dbraw/zinc/46/16/05/569461605.db2.gz	RUJUNFLSXDJPJP-GHXNOFRVSA-N	-1	0	436.161	3.250	40	5		IGBBRM
O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O)N1CCCCC1	ZINC000409382412	556639020	/nfs/dbraw/zinc/63/90/20/556639020.db2.gz	LXEZXDKYWHPZJO-QPEQYQDCSA-N	-1	0	425.850	3.003	40	5		IGBBRM
O=C([O-])C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	ZINC000013635417	556704704	/nfs/dbraw/zinc/70/47/04/556704704.db2.gz	CWMWBHQDFXSEDL-CCQQUTMYSA-N	-1	0	440.411	3.230	40	5		IGBBRM
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1	ZINC000409050754	556932802	/nfs/dbraw/zinc/93/28/02/556932802.db2.gz	ZJFYPJBIOFHTCQ-VGOFMYFVSA-N	-1	0	448.229	3.125	40	5		IGBBRM
O=C([O-])c1ccccc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	ZINC000017095790	569172403	/nfs/dbraw/zinc/17/24/03/569172403.db2.gz	NUHKGICVFUGZPF-UHFFFAOYSA-N	-1	0	428.470	3.410	40	5		IGBBRM
O=C([O-])CN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000225035646	569213522	/nfs/dbraw/zinc/21/35/22/569213522.db2.gz	JWYYMOJDHMFYCE-UHFFFAOYSA-N	-1	0	449.666	3.291	40	5		IGBBRM
COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000020142681	569335829	/nfs/dbraw/zinc/33/58/29/569335829.db2.gz	PGPUVUQMWVUKKH-UHFFFAOYSA-N	-1	0	435.820	3.044	40	5		IGBBRM
Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1	ZINC000020153337	569336347	/nfs/dbraw/zinc/33/63/47/569336347.db2.gz	LEDVPDOQWVGJKD-UHFFFAOYSA-N	-1	0	428.470	3.328	40	5		IGBBRM
CN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccs2)[C@]1(O)C(F)(F)F	ZINC000004162496	569460595	/nfs/dbraw/zinc/46/05/95/569460595.db2.gz	MDFXIAAFEUNZRD-WWGRRREGSA-N	-1	0	429.376	3.102	40	5		IGBBRM
CCOc1cc(/C=C2\SC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O	ZINC000408758375	556634954	/nfs/dbraw/zinc/63/49/54/556634954.db2.gz	JGIIOIBKWSCNLL-YBEGLDIGSA-N	-1	0	429.410	3.080	40	5		IGBBRM
COc1cc(/C=C2/NC(=O)[N-]C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1	ZINC000408919198	556891449	/nfs/dbraw/zinc/89/14/49/556891449.db2.gz	UQXGMDFEZZYNGV-MKMNVTDBSA-N	-1	0	448.229	3.125	40	5		IGBBRM
O=C([O-])CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O	ZINC000409143125	556975494	/nfs/dbraw/zinc/97/54/94/556975494.db2.gz	NGANQUQOBBWAKK-VIZOYTHASA-N	-1	0	445.365	3.416	40	5		IGBBRM
CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000014269251	557332743	/nfs/dbraw/zinc/33/27/43/557332743.db2.gz	JTOMDPIFSGNDKM-UHFFFAOYSA-N	-1	0	442.526	3.299	40	5		IGBBRM
O=C([O-])CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(Br)cc1	ZINC000113889239	569297092	/nfs/dbraw/zinc/29/70/92/569297092.db2.gz	WPRHUPNKRMOYEY-UHFFFAOYSA-N	-1	0	449.666	3.291	40	5		IGBBRM
CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1	ZINC000409168921	556983216	/nfs/dbraw/zinc/98/32/16/556983216.db2.gz	NQRQDYIKOUOJRS-UHFFFAOYSA-N	-1	0	429.458	3.318	40	5		IGBBRM
O=C([O-])/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc2c(cc1Br)OCO2	ZINC000001668094	562924406	/nfs/dbraw/zinc/92/44/06/562924406.db2.gz	QOSHXRLIRSUBGX-LAFDYMOFSA-N	-1	0	436.170	3.440	40	5		IGBBRM
O=C(Nc1nnc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)s1)c1ccccc1	ZINC000222875767	568736299	/nfs/dbraw/zinc/73/62/99/568736299.db2.gz	BKIMRORJYVYPJD-UHFFFAOYSA-N	-1	0	439.862	3.153	40	5		IGBBRM
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@@H]2C1	ZINC000016956649	569167170	/nfs/dbraw/zinc/16/71/70/569167170.db2.gz	DNKZQXNZKRSEHO-FAHJTYSBSA-N	-1	0	434.452	3.230	40	5		IGBBRM
O=C(CN1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1F	ZINC000108931458	569253158	/nfs/dbraw/zinc/25/31/58/569253158.db2.gz	KTUAMFPOSDWIKE-GIDUJCDVSA-N	-1	0	435.364	3.254	40	5		IGBBRM
O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1O	ZINC000020153063	526377374	/nfs/dbraw/zinc/37/73/74/526377374.db2.gz	NEXGYNLQGGYLJS-UHFFFAOYSA-N	-1	0	444.469	3.116	40	5		IGBBRM
CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000071980425	557333693	/nfs/dbraw/zinc/33/36/93/557333693.db2.gz	KKEUDHBKUNTJNE-FOCKTWCOSA-N	-1	0	435.433	3.361	40	5		IGBBRM
Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000014271450	557430779	/nfs/dbraw/zinc/43/07/79/557430779.db2.gz	VHPFMXVILPQPMD-UHFFFAOYSA-N	-1	0	442.526	3.354	40	5		IGBBRM
O=C([N-]n1c(=O)c2ccccc2nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000016493510	568915236	/nfs/dbraw/zinc/91/52/36/568915236.db2.gz	ILNUNJIXBCRGRQ-UHFFFAOYSA-N	-1	0	431.364	3.264	40	5		IGBBRM
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3C)s2)cc1	ZINC000225077151	569214283	/nfs/dbraw/zinc/21/42/83/569214283.db2.gz	DMQAUEKCLILYPH-UHFFFAOYSA-N	-1	0	433.471	3.116	40	5		IGBBRM
Cc1cc2nc3s/c(=C\c4cc([N+](=O)[O-])cc(Br)c4[O-])c(=O)n3c2cc1C	ZINC000408721163	556618244	/nfs/dbraw/zinc/61/82/44/556618244.db2.gz	LSOPWNKBGSORLT-UUASQNMZSA-N	-1	0	446.282	3.450	40	5		IGBBRM
COC(=O)CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1	ZINC000408749826	556619721	/nfs/dbraw/zinc/61/97/21/556619721.db2.gz	JCQOJSVFNCBCGN-UHFFFAOYSA-N	-1	0	447.450	3.420	40	5		IGBBRM
Cc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c(C)n1S(=O)(=O)c1ccccc1	ZINC000013585975	556699357	/nfs/dbraw/zinc/69/93/57/556699357.db2.gz	MEBLRNPTIPEOCR-UHFFFAOYSA-N	-1	0	435.483	3.051	40	5		IGBBRM
O=C1N/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1	ZINC000409015504	556920667	/nfs/dbraw/zinc/92/06/67/556920667.db2.gz	SIKAEDIJZDXIAQ-AWNIVKPZSA-N	-1	0	436.193	3.295	40	5		IGBBRM
Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2F)cc1[N+](=O)[O-]	ZINC000224786321	569186901	/nfs/dbraw/zinc/18/69/01/569186901.db2.gz	SGGJQGJFLAJCNA-UHFFFAOYSA-N	-1	0	447.238	3.085	40	5		IGBBRM
O=C([O-])CN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000225010400	569212418	/nfs/dbraw/zinc/21/24/18/569212418.db2.gz	BJPXRQKIDYHNRA-UHFFFAOYSA-N	-1	0	449.666	3.291	40	5		IGBBRM
CN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccs2)[C@]1(O)C(F)(F)F	ZINC000004009104	569457980	/nfs/dbraw/zinc/45/79/80/569457980.db2.gz	VBOPKTYHIIMLBP-WWGRRREGSA-N	-1	0	429.376	3.102	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408919662	556623598	/nfs/dbraw/zinc/62/35/98/556623598.db2.gz	ZWJPJVZIUWHPDM-OVCLIPMQSA-N	-1	0	431.382	3.454	40	5		IGBBRM
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1	ZINC000409094928	556950358	/nfs/dbraw/zinc/95/03/58/556950358.db2.gz	AKJHMXLZNPYEES-LICLKQGHSA-N	-1	0	443.437	3.374	40	5		IGBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2C)c(Cl)c1Cl	ZINC000224627317	569176154	/nfs/dbraw/zinc/17/61/54/569176154.db2.gz	PCVCOLYWDWNZJM-UHFFFAOYSA-N	-1	0	449.268	3.499	40	5		IGBBRM
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1	ZINC000009056375	569293140	/nfs/dbraw/zinc/29/31/40/569293140.db2.gz	CLKZAOJOJYRCTB-CCQQUTMYSA-N	-1	0	440.411	3.170	40	5		IGBBRM
COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000009064799	569293388	/nfs/dbraw/zinc/29/33/88/569293388.db2.gz	SXMXDTNHFMNFBA-UHFFFAOYSA-N	-1	0	444.469	3.029	40	5		IGBBRM
O=C([O-])c1ccc(CNC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1	ZINC000020153218	569336215	/nfs/dbraw/zinc/33/62/15/569336215.db2.gz	IFXVLEFERWXPRV-UHFFFAOYSA-N	-1	0	442.497	3.088	40	5		IGBBRM
CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)N(C)C2=S)cc1	ZINC000409038110	556927614	/nfs/dbraw/zinc/92/76/14/556927614.db2.gz	ZNTZQNBKCOQELJ-YBEGLDIGSA-N	-1	0	429.454	3.312	40	5		IGBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NCc1cccnc1	ZINC000014396839	557336921	/nfs/dbraw/zinc/33/69/21/557336921.db2.gz	ZJPHIFHERFTVDG-UHFFFAOYSA-N	-1	0	426.454	3.029	40	5		IGBBRM
COc1ccc(C(=O)N2CCN([C@@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]	ZINC000408610726	557421635	/nfs/dbraw/zinc/42/16/35/557421635.db2.gz	RWEGURDCFWWYFY-SFHVURJKSA-N	-1	0	445.447	3.106	40	5		IGBBRM
Cc1[nH]c2[n-]n(-c3nc4ccccc4s3)c(=O)c2c(=O)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000014607079	557447610	/nfs/dbraw/zinc/44/76/10/557447610.db2.gz	UDZHGIGMUFTIQH-UHFFFAOYSA-N	-1	0	433.449	3.424	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC(=O)[O-]	ZINC000215001159	569213728	/nfs/dbraw/zinc/21/37/28/569213728.db2.gz	COCXEWIIEUPKJU-RQZCQDPDSA-N	-1	0	444.421	3.303	40	5		IGBBRM
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3C)s2)c1	ZINC000225426542	569299783	/nfs/dbraw/zinc/29/97/83/569299783.db2.gz	WEYSTBPEXVSDTL-UHFFFAOYSA-N	-1	0	433.471	3.116	40	5		IGBBRM
O=C([O-])c1ccc(CNC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1	ZINC000020153060	526368029	/nfs/dbraw/zinc/36/80/29/526368029.db2.gz	BPDBXKPZKOOYSF-UHFFFAOYSA-N	-1	0	442.497	3.088	40	5		IGBBRM
O=C([O-])C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	ZINC000013635425	556704758	/nfs/dbraw/zinc/70/47/58/556704758.db2.gz	CWMWBHQDFXSEDL-HRZAVBMWSA-N	-1	0	440.411	3.230	40	5		IGBBRM
COc1ccc(C(=O)N2CCN([C@@H](CCC(=O)[O-])c3ccc(C)cc3)CC2)cc1[N+](=O)[O-]	ZINC000408608950	557421639	/nfs/dbraw/zinc/42/16/39/557421639.db2.gz	NGGDPKXRNMPZCM-IBGZPJMESA-N	-1	0	441.484	3.276	40	5		IGBBRM
COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)c1OCC(=O)[O-]	ZINC000215028356	569213855	/nfs/dbraw/zinc/21/38/55/569213855.db2.gz	TUMNYAWWEQHDEE-CXUHLZMHSA-N	-1	0	444.421	3.303	40	5		IGBBRM
COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000020142878	569336125	/nfs/dbraw/zinc/33/61/25/569336125.db2.gz	NZNXGKPWVVLEFP-UHFFFAOYSA-N	-1	0	435.820	3.044	40	5		IGBBRM
CN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccs2)[C@]1(O)C(F)(F)F	ZINC000004162498	569460584	/nfs/dbraw/zinc/46/05/84/569460584.db2.gz	MDFXIAAFEUNZRD-XEZPLFJOSA-N	-1	0	429.376	3.102	40	5		IGBBRM
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@@H]2C1	ZINC000009123005	132305012	/nfs/dbraw/zinc/30/50/12/132305012.db2.gz	DNKZQXNZKRSEHO-FKHUDQKESA-N	-1	0	434.452	3.025	40	5		IGBBRM
Cc1c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1C(=O)[O-]	ZINC000017095803	525867064	/nfs/dbraw/zinc/86/70/64/525867064.db2.gz	FAFSGUZDHBRAOB-UHFFFAOYSA-N	-1	0	428.470	3.328	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000409136231	556631420	/nfs/dbraw/zinc/63/14/20/556631420.db2.gz	RXCLDAGHDJTRIJ-RQZCQDPDSA-N	-1	0	444.421	3.303	40	5		IGBBRM
O=C([O-])c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1	ZINC000020153212	569336234	/nfs/dbraw/zinc/33/62/34/569336234.db2.gz	LNGBPFIBZRFXSX-UHFFFAOYSA-N	-1	0	428.470	3.410	40	5		IGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000409326204	556637228	/nfs/dbraw/zinc/63/72/28/556637228.db2.gz	IDUPHLDJLZVCML-FPLPWBNLSA-N	-1	0	440.368	3.462	40	5		IGBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409322719	556637425	/nfs/dbraw/zinc/63/74/25/556637425.db2.gz	LOEOEWVZXHLRPZ-ZZXKWVIFSA-N	-1	0	441.356	3.461	40	5		IGBBRM
CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1cccc([N+](=O)[O-])c1	ZINC000409141426	556972653	/nfs/dbraw/zinc/97/26/53/556972653.db2.gz	HXOAOJIDCLIUCZ-UHFFFAOYSA-N	-1	0	427.442	3.302	40	5		IGBBRM
CCCCOC(=O)c1ccc(-n2c3ccc([N+](=O)[O-])cc3cc3c(=O)[n-]c(=O)nc2-3)cc1	ZINC000059497777	557826362	/nfs/dbraw/zinc/82/63/62/557826362.db2.gz	MQRSPQDJIGHQHF-UHFFFAOYSA-N	-1	0	434.408	3.044	40	5		IGBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c(Cl)c1Cl	ZINC000224626301	569175852	/nfs/dbraw/zinc/17/58/52/569175852.db2.gz	OYMFPSDMMZMIGY-UHFFFAOYSA-N	-1	0	435.241	3.190	40	5		IGBBRM
O=C([O-])CN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000224757176	569185229	/nfs/dbraw/zinc/18/52/29/569185229.db2.gz	VTBVBAQADSKQPK-UHFFFAOYSA-N	-1	0	449.666	3.291	40	5		IGBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccccc1	ZINC000034689896	555506905	/nfs/dbraw/zinc/50/69/05/555506905.db2.gz	IHXZEUWBIHVEBE-CSKARUKUSA-N	-1	0	439.424	3.411	40	5		IGBBRM
O=C([O-])c1ccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1	ZINC000409236552	556635837	/nfs/dbraw/zinc/63/58/37/556635837.db2.gz	RXEZNOYERKSDQV-UNOMPAQXSA-N	-1	0	432.392	3.177	40	5		IGBBRM
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O	ZINC000409241763	556636018	/nfs/dbraw/zinc/63/60/18/556636018.db2.gz	YLTIUZVDTCNQLV-OVCLIPMQSA-N	-1	0	444.831	3.048	40	5		IGBBRM
O=C([O-])CN1C(=O)N/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc32)C1=O	ZINC000408587986	557420256	/nfs/dbraw/zinc/42/02/56/557420256.db2.gz	AUNJBWPCFONZML-YBFXNURJSA-N	-1	0	447.403	3.304	40	5		IGBBRM
O=C(Nc1nnc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)s1)c1ccccc1Cl	ZINC000222715216	568658620	/nfs/dbraw/zinc/65/86/20/568658620.db2.gz	BHYRUXADCROJMD-UHFFFAOYSA-N	-1	0	439.862	3.153	40	5		IGBBRM
O=C(Nc1nnc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)s1)c1ccc(Cl)cc1	ZINC000225188397	569272073	/nfs/dbraw/zinc/27/20/73/569272073.db2.gz	XFWAOUPEIMMELF-UHFFFAOYSA-N	-1	0	439.862	3.153	40	5		IGBBRM
Cc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc(C(=O)[O-])c1O	ZINC000020153354	569336248	/nfs/dbraw/zinc/33/62/48/569336248.db2.gz	LQYVHWDTOWBYBB-UHFFFAOYSA-N	-1	0	444.469	3.034	40	5		IGBBRM
COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1[O-]	ZINC000408881128	556622667	/nfs/dbraw/zinc/62/26/67/556622667.db2.gz	JRIZJFIOAKRDAG-CHHVJCJISA-N	-1	0	447.400	3.123	40	5		IGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1Oc1ncccc1[N+](=O)[O-]	ZINC000409320520	556636992	/nfs/dbraw/zinc/63/69/92/556636992.db2.gz	QGNBVVIONQBYNJ-GQCTYLIASA-N	-1	0	427.329	3.071	40	5		IGBBRM
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1	ZINC000408963819	556901981	/nfs/dbraw/zinc/90/19/81/556901981.db2.gz	PLPTZZFOAVKYCQ-YVLHZVERSA-N	-1	0	443.437	3.374	40	5		IGBBRM
COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OCc1ccc(Cl)cc1	ZINC000108283420	569253059	/nfs/dbraw/zinc/25/30/59/569253059.db2.gz	FQRAYAUETWTPIJ-XBXARRHUSA-N	-1	0	429.816	3.383	40	5		IGBBRM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1	ZINC000225838173	569409319	/nfs/dbraw/zinc/40/93/19/569409319.db2.gz	JCDAQHKWEGKIET-UHFFFAOYSA-N	-1	0	433.471	3.116	40	5		IGBBRM
CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1cccc([N+](=O)[O-])c1	ZINC000409137400	556631412	/nfs/dbraw/zinc/63/14/12/556631412.db2.gz	WGIPGPXHVZBHAD-UHFFFAOYSA-N	-1	0	427.442	3.302	40	5		IGBBRM
CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1-c1cccc([N+](=O)[O-])c1	ZINC000409140418	556971909	/nfs/dbraw/zinc/97/19/09/556971909.db2.gz	DLPBKLXUCRWPBP-UHFFFAOYSA-N	-1	0	444.429	3.218	40	5		IGBBRM
O=C([O-])CN1C(=O)N/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc32)C1=O	ZINC000408593099	557421977	/nfs/dbraw/zinc/42/19/77/557421977.db2.gz	PBDUZMPWSNPTBM-YBFXNURJSA-N	-1	0	447.403	3.304	40	5		IGBBRM
COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000014784334	557438375	/nfs/dbraw/zinc/43/83/75/557438375.db2.gz	LZSRFIKAJMIKKJ-UHFFFAOYSA-N	-1	0	426.248	3.198	40	5		IGBBRM
O=C([O-])CN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000224753029	569185176	/nfs/dbraw/zinc/18/51/76/569185176.db2.gz	OGUQCQBDZRFIJI-UHFFFAOYSA-N	-1	0	442.449	3.454	40	5		IGBBRM
O=C(NCCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000028776521	569420494	/nfs/dbraw/zinc/42/04/94/569420494.db2.gz	WOPKZBBXKCMVNF-UHFFFAOYSA-N	-1	0	425.466	3.368	40	5		IGBBRM
COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1[O-]	ZINC000408917973	556891191	/nfs/dbraw/zinc/89/11/91/556891191.db2.gz	DJSGSOSIQDXXJZ-VIZOYTHASA-N	-1	0	431.382	3.454	40	5		IGBBRM
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409112505	556958082	/nfs/dbraw/zinc/95/80/82/556958082.db2.gz	DKSZICKMBMKADC-VZUCSPMQSA-N	-1	0	445.247	3.051	40	5		IGBBRM
O=C([O-])c1cccc(NC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)c1	ZINC000409196889	556994710	/nfs/dbraw/zinc/99/47/10/556994710.db2.gz	ZWCPDWUDIJODSX-UHFFFAOYSA-N	-1	0	431.360	3.346	40	5		IGBBRM
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3C)s2)cc1	ZINC000225722794	569407444	/nfs/dbraw/zinc/40/74/44/569407444.db2.gz	FZDHWMHWHJJSAG-UHFFFAOYSA-N	-1	0	433.471	3.116	40	5		IGBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1	ZINC000408693176	556615703	/nfs/dbraw/zinc/61/57/03/556615703.db2.gz	JWNRYJQZJMTCLX-UHFFFAOYSA-N	-1	0	449.485	3.039	40	5		IGBBRM
O=C(CN1C(=O)SC(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000409356444	556638190	/nfs/dbraw/zinc/63/81/90/556638190.db2.gz	GOFBYRCALYGQAP-LZYBPNLTSA-N	-1	0	429.366	3.128	40	5		IGBBRM
CCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O	ZINC000409231674	557023173	/nfs/dbraw/zinc/02/31/73/557023173.db2.gz	FIAAOALRKAHDSX-BJMVGYQFSA-N	-1	0	434.211	3.351	40	5		IGBBRM
COc1cc(C(=O)[O-])cc(I)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000408632912	557423044	/nfs/dbraw/zinc/42/30/44/557423044.db2.gz	DKLCNVYPXNVABN-UHFFFAOYSA-N	-1	0	429.166	3.485	40	5		IGBBRM
Cc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Br)cccc1C(=O)[O-]	ZINC000017101878	569173901	/nfs/dbraw/zinc/17/39/01/569173901.db2.gz	FTPNDJHDDNSRID-UHFFFAOYSA-N	-1	0	438.259	3.491	40	5		IGBBRM
O=C([O-])CN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000225006718	569212395	/nfs/dbraw/zinc/21/23/95/569212395.db2.gz	YPXRCBYWOHKHSX-UHFFFAOYSA-N	-1	0	442.449	3.454	40	5		IGBBRM
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1	ZINC000009056373	569293081	/nfs/dbraw/zinc/29/30/81/569293081.db2.gz	CLKZAOJOJYRCTB-IYZJKTGWSA-N	-1	0	440.411	3.170	40	5		IGBBRM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)n1	ZINC000013883109	556748426	/nfs/dbraw/zinc/74/84/26/556748426.db2.gz	PRALWHOSCNLRML-UHFFFAOYSA-N	-1	0	441.469	3.363	40	5		IGBBRM
O=C1N/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F	ZINC000409074311	556946967	/nfs/dbraw/zinc/94/69/67/556946967.db2.gz	SZPSJHSMOFGXIG-AWNIVKPZSA-N	-1	0	436.193	3.295	40	5		IGBBRM
CCOC(=O)c1c(C)c(C(C)=O)sc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000409112676	556958061	/nfs/dbraw/zinc/95/80/61/556958061.db2.gz	FSHVKRRFFGWPQK-UHFFFAOYSA-N	-1	0	426.472	3.453	40	5		IGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409316590	557060365	/nfs/dbraw/zinc/06/03/65/557060365.db2.gz	ZPPOYUWVUPCRTP-DJWKRKHSSA-N	-1	0	427.329	3.071	40	5		IGBBRM
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000001103006	568658960	/nfs/dbraw/zinc/65/89/60/568658960.db2.gz	AWYHJIKSTAXYKF-VGOFMYFVSA-N	-1	0	448.229	3.125	40	5		IGBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)[nH]1	ZINC000033741177	569246481	/nfs/dbraw/zinc/24/64/81/569246481.db2.gz	QSYGYZKZGIHDFW-XVNBXDOJSA-N	-1	0	428.332	3.180	40	5		IGBBRM
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000215027561	569213829	/nfs/dbraw/zinc/21/38/29/569213829.db2.gz	RRLMLBNLLFDNFR-OVCLIPMQSA-N	-1	0	431.382	3.454	40	5		IGBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)[O-])c1ccc(Br)cc1F	ZINC000225088885	569215594	/nfs/dbraw/zinc/21/55/94/569215594.db2.gz	KJRFPVPBMZLUMS-UHFFFAOYSA-N	-1	0	447.238	3.085	40	5		IGBBRM
Cc1cc2c(nc3s/c(=C\c4cc(Br)cc([N+](=O)[O-])c4[O-])c(=O)n23)c(C)c1	ZINC000408721628	556618311	/nfs/dbraw/zinc/61/83/11/556618311.db2.gz	VRKOQDGTSOVNCQ-NSIKDUERSA-N	-1	0	446.282	3.450	40	5		IGBBRM
O=C([O-])c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1	ZINC000409092043	556630238	/nfs/dbraw/zinc/63/02/38/556630238.db2.gz	XECAVXYTKOMDHK-UNOMPAQXSA-N	-1	0	432.392	3.177	40	5		IGBBRM
COc1ccc(C(=O)N2CCN([C@H](CCC(=O)[O-])c3ccc(C)cc3)CC2)cc1[N+](=O)[O-]	ZINC000408608953	557421616	/nfs/dbraw/zinc/42/16/16/557421616.db2.gz	NGGDPKXRNMPZCM-LJQANCHMSA-N	-1	0	441.484	3.276	40	5		IGBBRM
O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1	ZINC000016429243	568900432	/nfs/dbraw/zinc/90/04/32/568900432.db2.gz	CUFFXMISNJFOGE-UHFFFAOYSA-N	-1	0	444.252	3.492	40	5		IGBBRM
Cc1cc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc(C(=O)[O-])c1O	ZINC000020153178	569336317	/nfs/dbraw/zinc/33/63/17/569336317.db2.gz	RCMIOFAOUUIMAM-UHFFFAOYSA-N	-1	0	444.469	3.034	40	5		IGBBRM
O=C([O-])c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1	ZINC000020153196	526391900	/nfs/dbraw/zinc/39/19/00/526391900.db2.gz	LSEXHFKOPUIFOQ-UHFFFAOYSA-N	-1	0	428.470	3.410	40	5		IGBBRM
O=C1N/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)N1Cc1ccccc1F	ZINC000409106131	556630559	/nfs/dbraw/zinc/63/05/59/556630559.db2.gz	MEPKHNCBABKYOV-MKMNVTDBSA-N	-1	0	436.193	3.295	40	5		IGBBRM
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408884654	556877703	/nfs/dbraw/zinc/87/77/03/556877703.db2.gz	YRSLTMIQJMQUNP-NVNXTCNLSA-N	-1	0	447.400	3.123	40	5		IGBBRM
O=C([O-])/C(=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc2c(cc1Br)OCO2	ZINC000001668093	562924367	/nfs/dbraw/zinc/92/43/67/562924367.db2.gz	QOSHXRLIRSUBGX-BCTAIJSYSA-N	-1	0	436.170	3.440	40	5		IGBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc([N+](=O)[O-])c2C)c(Cl)c1Cl	ZINC000224627571	569176133	/nfs/dbraw/zinc/17/61/33/569176133.db2.gz	ZHIJQDGLEFIRCW-UHFFFAOYSA-N	-1	0	449.268	3.499	40	5		IGBBRM
Cc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cccc1C(=O)[O-]	ZINC000020153343	569336247	/nfs/dbraw/zinc/33/62/47/569336247.db2.gz	MOBHURKOUYCODL-UHFFFAOYSA-N	-1	0	428.470	3.328	40	5		IGBBRM
O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)COc1ccccc1[N+](=O)[O-]	ZINC000016450519	526345839	/nfs/dbraw/zinc/34/58/39/526345839.db2.gz	NCOPYMUCEVGRQA-UHFFFAOYSA-N	-1	0	444.252	3.492	40	5		IGBBRM
Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409253446	556636405	/nfs/dbraw/zinc/63/64/05/556636405.db2.gz	UPJBJSSWWDXJLA-VGOFMYFVSA-N	-1	0	432.230	3.464	40	5		IGBBRM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1	ZINC000013957127	556975816	/nfs/dbraw/zinc/97/58/16/556975816.db2.gz	PSZRTPWDDAWUOH-UHFFFAOYSA-N	-1	0	447.860	3.400	40	5		IGBBRM
COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OCc1ccc([N+](=O)[O-])cc1	ZINC000034887609	569247939	/nfs/dbraw/zinc/24/79/39/569247939.db2.gz	QXNOXFSOEJDNIA-XBXARRHUSA-N	-1	0	440.368	3.050	40	5		IGBBRM