smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C(=O)N1Cc1ccc(Cl)cc1	ZINC000409246485	556635834	/nfs/dbraw/zinc/63/58/34/556635834.db2.gz	BWRVMGNZPXWOSU-MKMNVTDBSA-N	-1	0	425.249	4.844	40	5		IJBBRM
Cc1nnc(S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])o1	ZINC000408632106	557422704	/nfs/dbraw/zinc/42/27/04/557422704.db2.gz	XTDSVNHLVLZJPX-GRSHGNNSSA-N	-1	0	436.449	4.507	40	5		IJBBRM
O=C([O-])[C@H](CCc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002243993	569213454	/nfs/dbraw/zinc/21/34/54/569213454.db2.gz	LNECVLOZWPLURT-QHCPKHFHSA-N	-1	0	446.459	4.519	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000408721412	556618184	/nfs/dbraw/zinc/61/81/84/556618184.db2.gz	GVDYQBFNORITTE-NEWJYFPISA-N	-1	0	442.471	4.988	40	5		IJBBRM
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])o1	ZINC000408635018	557423292	/nfs/dbraw/zinc/42/32/92/557423292.db2.gz	WOLFIKVVVXKFKR-ODLFYWEKSA-N	-1	0	437.433	4.958	40	5		IJBBRM
CCOc1ccc(Nc2nc(Nc3cccc(/C=C/C(=O)[O-])c3)nc(C)c2[N+](=O)[O-])cc1	ZINC000016691780	568938162	/nfs/dbraw/zinc/93/81/62/568938162.db2.gz	OQUAAJBLPSYDSL-KPKJPENVSA-N	-1	0	435.440	4.677	40	5		IJBBRM
CCCc1nc(SC(=Cc2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])n[nH]1	ZINC000408631818	557422754	/nfs/dbraw/zinc/42/27/54/557422754.db2.gz	LWWGKJQADZROCM-YVLHZVERSA-N	-1	0	428.470	4.760	40	5		IJBBRM
COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000408633716	557423034	/nfs/dbraw/zinc/42/30/34/557423034.db2.gz	LRQGOBOXFFDEIE-DHDCSXOGSA-N	-1	0	433.829	4.525	40	5		IJBBRM
O=C([O-])/C(=C\c1cc([N+](=O)[O-])ccc1N1CCCCC1)Sc1nc2ccccc2o1	ZINC000408632915	557423068	/nfs/dbraw/zinc/42/30/68/557423068.db2.gz	HLFFXFJNVRMJQD-CPNJWEJPSA-N	-1	0	425.466	4.944	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000408721956	556618189	/nfs/dbraw/zinc/61/81/89/556618189.db2.gz	NGFRFSHYYAFCHH-NEWJYFPISA-N	-1	0	442.471	4.988	40	5		IJBBRM
CC(C)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1	ZINC000408751110	556619987	/nfs/dbraw/zinc/61/99/87/556619987.db2.gz	WNASGRVYYMDQFE-UHFFFAOYSA-N	-1	0	431.495	4.903	40	5		IJBBRM
CC1(C)Cc2oc3ccc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3c2C(=O)C1	ZINC000008766429	569474808	/nfs/dbraw/zinc/47/48/08/569474808.db2.gz	FPBZDWKLEZDOQK-UHFFFAOYSA-N	-1	0	448.884	4.950	40	5		IJBBRM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(-c2csc(-c3ccncc3)n2)cc1	ZINC000225335549	557712068	/nfs/dbraw/zinc/71/20/68/557712068.db2.gz	GWLZWKPQKOMFGB-UHFFFAOYSA-N	-1	0	438.490	4.581	40	5		IJBBRM
O=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1c(Cl)cccc1Cl	ZINC000214834433	568880149	/nfs/dbraw/zinc/88/01/49/568880149.db2.gz	OSWSHNOGZOSSEY-VIZOYTHASA-N	-1	0	425.249	4.844	40	5		IJBBRM
COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000409272430	556636705	/nfs/dbraw/zinc/63/67/05/556636705.db2.gz	YRYNHAJVURHNSJ-UHFFFAOYSA-N	-1	0	434.364	4.620	40	5		IJBBRM
CCn1c(S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408633920	557423072	/nfs/dbraw/zinc/42/30/72/557423072.db2.gz	NJVQFPLLMPHLBV-WJDWOHSUSA-N	-1	0	430.873	4.744	40	5		IJBBRM
COc1cc(CNc2cccc(C(=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408610175	557421624	/nfs/dbraw/zinc/42/16/24/557421624.db2.gz	OBRBJOGKYMGFBT-UHFFFAOYSA-N	-1	0	439.380	4.614	40	5		IJBBRM
O=C([O-])c1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(Cl)cc1Cl	ZINC000020142574	569336099	/nfs/dbraw/zinc/33/60/99/569336099.db2.gz	MWWLWEJLFDOTSY-UHFFFAOYSA-N	-1	0	438.267	4.842	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000408721413	556618204	/nfs/dbraw/zinc/61/82/04/556618204.db2.gz	GVDYQBFNORITTE-UEQSERJNSA-N	-1	0	442.471	4.988	40	5		IJBBRM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21	ZINC000005395375	556788068	/nfs/dbraw/zinc/78/80/68/556788068.db2.gz	BSMLWDXWNTWPJV-UHFFFAOYSA-N	-1	0	442.236	4.764	40	5		IJBBRM
O=c1[nH]c(C=Cc2ccccc2OCc2ccc(Cl)cc2Cl)nc([O-])c1[N+](=O)[O-]	ZINC000409341280	557068728	/nfs/dbraw/zinc/06/87/28/557068728.db2.gz	AVUFWUPFTXWDAD-VURMDHGXSA-N	-1	0	434.235	4.852	40	5		IJBBRM
CCc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2Sc2ccccc2)C(=O)[O-])n[nH]1	ZINC000408632610	557422765	/nfs/dbraw/zinc/42/27/65/557422765.db2.gz	RZOIDSMLIDJTEQ-LFIBNONCSA-N	-1	0	428.495	4.644	40	5		IJBBRM
CCc1nc(SC(=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000408633288	557423025	/nfs/dbraw/zinc/42/30/25/557423025.db2.gz	XOEIRXGCSDRWHV-LFIBNONCSA-N	-1	0	428.495	4.644	40	5		IJBBRM
CC(C)(C)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c([O-])c([N+](=O)[O-])c1	ZINC000016322987	568876886	/nfs/dbraw/zinc/87/68/86/568876886.db2.gz	IYFJJTDVCUSZMT-UHFFFAOYSA-N	-1	0	438.234	4.521	40	5		IJBBRM
O=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1Cl	ZINC000214401050	569284588	/nfs/dbraw/zinc/28/45/88/569284588.db2.gz	FPZSKKGGIMZPBN-GIDUJCDVSA-N	-1	0	425.249	4.844	40	5		IJBBRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000218413388	569457437	/nfs/dbraw/zinc/45/74/37/569457437.db2.gz	JWHMVRBPEKPHEY-UHFFFAOYSA-N	-1	0	445.884	4.610	40	5		IJBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)[nH]1	ZINC000409301056	556637028	/nfs/dbraw/zinc/63/70/28/556637028.db2.gz	CMAQCIHNELQNRA-LREOWRDNSA-N	-1	0	446.828	4.679	40	5		IJBBRM
Cc1c(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)c2ccccc2n1Cc1ccccc1Cl	ZINC000409348699	556637657	/nfs/dbraw/zinc/63/76/57/556637657.db2.gz	OPTCVOJLUUZCRR-ZHACJKMWSA-N	-1	0	436.855	4.931	40	5		IJBBRM
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)c1	ZINC000409408777	556639251	/nfs/dbraw/zinc/63/92/51/556639251.db2.gz	LOLRARSKQOTZKY-UHFFFAOYSA-N	-1	0	445.884	4.610	40	5		IJBBRM
Cc1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)C(=O)[O-])o1	ZINC000408632026	557422797	/nfs/dbraw/zinc/42/27/97/557422797.db2.gz	BZUJTAKLSILHBE-LICLKQGHSA-N	-1	0	429.479	4.964	40	5		IJBBRM
O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ncc([N+](=O)[O-])s1	ZINC000004775814	557101937	/nfs/dbraw/zinc/10/19/37/557101937.db2.gz	XXKVUMXKIICQHG-UHFFFAOYSA-N	-1	0	431.040	4.615	40	5		IJBBRM
CCc1nnc(S/C(=C/c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408632454	557422731	/nfs/dbraw/zinc/42/27/31/557422731.db2.gz	QFCVMYUVLFAEOE-LFIBNONCSA-N	-1	0	429.479	4.909	40	5		IJBBRM
CCCc1nc(SC(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)[O-])n[nH]1	ZINC000408631845	557422791	/nfs/dbraw/zinc/42/27/91/557422791.db2.gz	MEWDVOULYLHKEH-DHDCSXOGSA-N	-1	0	434.861	4.797	40	5		IJBBRM
CCCc1nc(SC(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)[O-])n[nH]1	ZINC000408630528	557424165	/nfs/dbraw/zinc/42/41/65/557424165.db2.gz	BBTGDOKECNAUPJ-DHDCSXOGSA-N	-1	0	434.861	4.797	40	5		IJBBRM
COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000223651548	568876165	/nfs/dbraw/zinc/87/61/65/568876165.db2.gz	KPABAUWLZOFNOI-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1Cl	ZINC000409327217	556637285	/nfs/dbraw/zinc/63/72/85/556637285.db2.gz	RKKINTAKWDIVMM-CLFYSBASSA-N	-1	0	443.843	4.598	40	5		IJBBRM
Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1	ZINC000013948071	556976207	/nfs/dbraw/zinc/97/62/07/556976207.db2.gz	KLRLNBSHFXCAKN-UHFFFAOYSA-N	-1	0	425.491	4.981	40	5		IJBBRM
O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000002585863	557830896	/nfs/dbraw/zinc/83/08/96/557830896.db2.gz	ODIITDVCGARGIW-QFIPXVFZSA-N	-1	0	432.432	4.649	40	5		IJBBRM
COc1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000223651370	568876270	/nfs/dbraw/zinc/87/62/70/568876270.db2.gz	CAJKMOMTMHIWCY-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
CCc1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C(=O)[O-])o1	ZINC000408632757	557422995	/nfs/dbraw/zinc/42/29/95/557422995.db2.gz	SGGFZWQHAAXAFD-LFIBNONCSA-N	-1	0	429.479	4.909	40	5		IJBBRM
COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000223651040	568876288	/nfs/dbraw/zinc/87/62/88/568876288.db2.gz	PCQOROAEOWWOQM-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
CC(C)(C)c1ccc(C(=O)c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000022528279	519023551	/nfs/dbraw/zinc/02/35/51/519023551.db2.gz	OSHJDTSADHMXEY-UHFFFAOYSA-N	-1	0	438.505	4.924	40	5		IJBBRM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1	ZINC000020457106	527377429	/nfs/dbraw/zinc/37/74/29/527377429.db2.gz	HDQHAZYADAUSFJ-UHFFFAOYSA-N	-1	0	429.841	4.857	40	5		IJBBRM
CCCc1nc(SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])n[nH]1	ZINC000408631918	557422708	/nfs/dbraw/zinc/42/27/08/557422708.db2.gz	NEWZGJUBVQJIKI-DHDCSXOGSA-N	-1	0	434.861	4.797	40	5		IJBBRM
O=C1S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000106739316	557531944	/nfs/dbraw/zinc/53/19/44/557531944.db2.gz	GAXPBHIGBXPVPX-AUWJEWJLSA-N	-1	0	425.249	4.844	40	5		IJBBRM
COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1	ZINC000020140573	569335894	/nfs/dbraw/zinc/33/58/94/569335894.db2.gz	ASJBGFKLMLNIBN-UHFFFAOYSA-N	-1	0	430.800	4.776	40	5		IJBBRM
O=c1[nH]c(C=Cc2cn(Cc3ccc(F)cc3Cl)c3ccccc23)nc([O-])c1[N+](=O)[O-]	ZINC000409342296	557070038	/nfs/dbraw/zinc/07/00/38/557070038.db2.gz	BHOFEYJTJRADAG-SOFGYWHQSA-N	-1	0	440.818	4.762	40	5		IJBBRM
COc1ccc(-c2ccc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)[O-])o2)c([N+](=O)[O-])c1	ZINC000408631974	557422808	/nfs/dbraw/zinc/42/28/08/557422808.db2.gz	BXRMEKDNKKECMU-ODLFYWEKSA-N	-1	0	437.433	4.958	40	5		IJBBRM
COc1cc(C(=O)[O-])cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000408636930	557423312	/nfs/dbraw/zinc/42/33/12/557423312.db2.gz	WFSFFFVPZLXCGF-UHFFFAOYSA-N	-1	0	436.136	4.875	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000408721953	556618219	/nfs/dbraw/zinc/61/82/19/556618219.db2.gz	NGFRFSHYYAFCHH-CJRSTVEYSA-N	-1	0	442.471	4.988	40	5		IJBBRM
Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)ccc2C)cc1	ZINC000015790967	568837992	/nfs/dbraw/zinc/83/79/92/568837992.db2.gz	VDQVVJTUIQEQAS-UHFFFAOYSA-N	-1	0	439.493	4.573	40	5		IJBBRM
COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000223643629	568876055	/nfs/dbraw/zinc/87/60/55/568876055.db2.gz	GRRYPHALTIKMTP-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)sc2c1	ZINC000003074376	569439761	/nfs/dbraw/zinc/43/97/61/569439761.db2.gz	UUPMSTILXVGQLT-UHFFFAOYSA-N	-1	0	425.491	4.981	40	5		IJBBRM
CC(C)(C)c1ccc(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c2)cc1	ZINC000022521569	519023582	/nfs/dbraw/zinc/02/35/82/519023582.db2.gz	CGLNMEWXSJCFCO-UHFFFAOYSA-N	-1	0	438.505	4.924	40	5		IJBBRM
Cc1nnc(SC(=Cc2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])[nH]1	ZINC000409189992	556996026	/nfs/dbraw/zinc/99/60/26/556996026.db2.gz	PJTVASOKWGPFFX-JAIQZWGSSA-N	-1	0	449.492	4.551	40	5		IJBBRM
O=C1S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-]	ZINC000106726753	557531924	/nfs/dbraw/zinc/53/19/24/557531924.db2.gz	DCFCZFPMXTXGMD-AUWJEWJLSA-N	-1	0	425.249	4.844	40	5		IJBBRM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3csc(-c4ccncc4)n3)cc2)cc1	ZINC000225335496	569290342	/nfs/dbraw/zinc/29/03/42/569290342.db2.gz	QWZSZGIFROXXPH-UHFFFAOYSA-N	-1	0	438.490	4.581	40	5		IJBBRM
Cc1nnc(SC(=Cc2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])[nH]1	ZINC000409189558	556634019	/nfs/dbraw/zinc/63/40/19/556634019.db2.gz	QJKQSTBYEITIEF-CPSFFCFKSA-N	-1	0	441.252	4.806	40	5		IJBBRM
COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc43)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000014131951	557308986	/nfs/dbraw/zinc/30/89/86/557308986.db2.gz	QWTONWUXEDOQPH-YBFXNURJSA-N	-1	0	436.445	4.699	40	5		IJBBRM
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[O-])o1	ZINC000408630794	557424266	/nfs/dbraw/zinc/42/42/66/557424266.db2.gz	BFEMNWDOZCKSJN-NVNXTCNLSA-N	-1	0	433.829	4.525	40	5		IJBBRM
COc1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000223650686	568875960	/nfs/dbraw/zinc/87/59/60/568875960.db2.gz	MODLCMPMPCOVGW-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4[O-])o3)S2)cc1	ZINC000408783643	556620420	/nfs/dbraw/zinc/62/04/20/556620420.db2.gz	PNGRTMQLCOFRJG-ZRELAVNMSA-N	-1	0	437.477	4.722	40	5		IJBBRM
CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-]	ZINC000409310837	557057463	/nfs/dbraw/zinc/05/74/63/557057463.db2.gz	CCAPERSNYXTILS-HYXAFXHYSA-N	-1	0	437.496	4.833	40	5		IJBBRM
COc1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000223643288	568875994	/nfs/dbraw/zinc/87/59/94/568875994.db2.gz	YOGIBEMHDRDAIO-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3cccc4ccccc43)c3ccccc23)[nH]1	ZINC000033499462	569244296	/nfs/dbraw/zinc/24/42/96/569244296.db2.gz	HWBVPHQVMSYABY-OUKQBFOZSA-N	-1	0	438.443	4.710	40	5		IJBBRM
CC(C)CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1	ZINC000408749372	556619754	/nfs/dbraw/zinc/61/97/54/556619754.db2.gz	GHOKDKGKQCGJOR-UHFFFAOYSA-N	-1	0	431.495	4.903	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000408721411	556618239	/nfs/dbraw/zinc/61/82/39/556618239.db2.gz	GVDYQBFNORITTE-NAVOZUGXSA-N	-1	0	442.471	4.988	40	5		IJBBRM
O=C1S/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)N1CC1CCCCC1	ZINC000409130256	556630968	/nfs/dbraw/zinc/63/09/68/556630968.db2.gz	MHNYYKNSUPNZMQ-RIYZIHGNSA-N	-1	0	441.303	4.680	40	5		IJBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)[nH]1	ZINC000409313032	556636967	/nfs/dbraw/zinc/63/69/67/556636967.db2.gz	AZAUAGXKIQSCIF-BAQGIRSFSA-N	-1	0	434.235	4.852	40	5		IJBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2ccc(Cl)cc2Cl)[nH]1	ZINC000409317096	557060669	/nfs/dbraw/zinc/06/06/69/557060669.db2.gz	NZONNJAZSGYTET-VURMDHGXSA-N	-1	0	434.235	4.852	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000409332723	557065919	/nfs/dbraw/zinc/06/59/19/557065919.db2.gz	LTTSLCACRAVDNU-CDPNLFKUSA-N	-1	0	442.471	4.988	40	5		IJBBRM
O=c1[nH]c(C=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)nc([O-])c1[N+](=O)[O-]	ZINC000409348403	557076492	/nfs/dbraw/zinc/07/64/92/557076492.db2.gz	SJWXSMNZGYODFG-HJWRWDBZSA-N	-1	0	440.818	4.762	40	5		IJBBRM
Cc1nnc(S/C(=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408632032	557422689	/nfs/dbraw/zinc/42/26/89/557422689.db2.gz	COYABJPYCDKKEK-LICLKQGHSA-N	-1	0	429.479	4.964	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000408721954	556618186	/nfs/dbraw/zinc/61/81/86/556618186.db2.gz	NGFRFSHYYAFCHH-NAVOZUGXSA-N	-1	0	442.471	4.988	40	5		IJBBRM
O=C1S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)N1CC1CCCCC1	ZINC000409136741	556969987	/nfs/dbraw/zinc/96/99/87/556969987.db2.gz	VBPAYOFGWPNGRD-VGOFMYFVSA-N	-1	0	441.303	4.680	40	5		IJBBRM
CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1[O-]	ZINC000106685591	557531390	/nfs/dbraw/zinc/53/13/90/557531390.db2.gz	AAOZHKFZFYCDOZ-PXNMLYILSA-N	-1	0	434.857	4.589	40	5		IJBBRM
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1	ZINC000032118653	569460247	/nfs/dbraw/zinc/46/02/47/569460247.db2.gz	SDKBKMDPDPIGSO-DUXPYHPUSA-N	-1	0	446.699	4.787	40	5		IJBBRM
Cc1c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1Cl	ZINC000409324518	557066971	/nfs/dbraw/zinc/06/69/71/557066971.db2.gz	UPURIXUNYBNGRG-ZHACJKMWSA-N	-1	0	436.855	4.931	40	5		IJBBRM
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])o1	ZINC000408633894	557423031	/nfs/dbraw/zinc/42/30/31/557423031.db2.gz	MWUXMPXCJILTSR-ODLFYWEKSA-N	-1	0	437.433	4.958	40	5		IJBBRM
CCc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)C(=O)[O-])n[nH]1	ZINC000408633301	557423040	/nfs/dbraw/zinc/42/30/40/557423040.db2.gz	XPTCHIJJUGUUFE-GZTJUZNOSA-N	-1	0	442.522	4.953	40	5		IJBBRM
COc1cccc(Nc2nc(Nc3ccc(Cl)c(C(=O)[O-])c3)nc(C)c2[N+](=O)[O-])c1	ZINC000008780900	562964168	/nfs/dbraw/zinc/96/41/68/562964168.db2.gz	JDBVTZYXEOUFIL-UHFFFAOYSA-N	-1	0	429.820	4.541	40	5		IJBBRM
COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000223643714	568875985	/nfs/dbraw/zinc/87/59/85/568875985.db2.gz	NJVNRSSCZDPFMD-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(Cl)cc1Cl	ZINC000020142770	569335997	/nfs/dbraw/zinc/33/59/97/569335997.db2.gz	AFQCUKBNRWAWDS-UHFFFAOYSA-N	-1	0	438.267	4.842	40	5		IJBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1	ZINC000409337253	557072829	/nfs/dbraw/zinc/07/28/29/557072829.db2.gz	XMZVFHUDKIVKJS-UITAMQMPSA-N	-1	0	443.843	4.598	40	5		IJBBRM
COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000223651633	568876236	/nfs/dbraw/zinc/87/62/36/568876236.db2.gz	SNWNPBGNTODRCB-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000409332726	556636881	/nfs/dbraw/zinc/63/68/81/556636881.db2.gz	LTTSLCACRAVDNU-UWXQAFAOSA-N	-1	0	442.471	4.988	40	5		IJBBRM
CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4[O-])o3)S2)cc1	ZINC000408783641	556855345	/nfs/dbraw/zinc/85/53/45/556855345.db2.gz	PNGRTMQLCOFRJG-AFHVAHMMSA-N	-1	0	437.477	4.722	40	5		IJBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccc(F)cc3Cl)c3ccccc23)[nH]1	ZINC000409310899	557057569	/nfs/dbraw/zinc/05/75/69/557057569.db2.gz	CMMSRRYAWXDDNN-SOFGYWHQSA-N	-1	0	440.818	4.762	40	5		IJBBRM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)cc1	ZINC000408544700	557415785	/nfs/dbraw/zinc/41/57/85/557415785.db2.gz	ISTKACHOQITSPL-UHFFFAOYSA-N	-1	0	445.884	4.610	40	5		IJBBRM
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000408543427	557416167	/nfs/dbraw/zinc/41/61/67/557416167.db2.gz	DHUQAGLEWBDVRE-UHFFFAOYSA-N	-1	0	445.884	4.610	40	5		IJBBRM
O=C([O-])c1ccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C4=O)cc1	ZINC000409000653	556627388	/nfs/dbraw/zinc/62/73/88/556627388.db2.gz	URLPMZDLGNVNRN-UHFFFAOYSA-N	-1	0	438.395	4.914	40	5		IJBBRM
Cc1nnc(SC(=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C(=O)[O-])[nH]1	ZINC000409190175	556991153	/nfs/dbraw/zinc/99/11/53/556991153.db2.gz	LZLJXVBBXMFFJD-LICLKQGHSA-N	-1	0	428.495	4.699	40	5		IJBBRM
CCc1nc(SC(=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000408633484	557423059	/nfs/dbraw/zinc/42/30/59/557423059.db2.gz	YYMLUZBSEYVBQM-GZTJUZNOSA-N	-1	0	442.522	4.953	40	5		IJBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)[nH]1	ZINC000409337403	557072767	/nfs/dbraw/zinc/07/27/67/557072767.db2.gz	YEZGYKRLKLPHSI-DAXSKMNVSA-N	-1	0	434.235	4.852	40	5		IJBBRM
CCCc1nc(SC(=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)[O-])n[nH]1	ZINC000408632145	557422736	/nfs/dbraw/zinc/42/27/36/557422736.db2.gz	NURPYRUNVRSBQE-DHDCSXOGSA-N	-1	0	434.861	4.797	40	5		IJBBRM
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408634252	557423317	/nfs/dbraw/zinc/42/33/17/557423317.db2.gz	STXNWACQDWHQAU-NVNXTCNLSA-N	-1	0	433.829	4.525	40	5		IJBBRM
O=C([O-])c1cccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C4=O)c1	ZINC000408994929	556626799	/nfs/dbraw/zinc/62/67/99/556626799.db2.gz	HZLZKJSTKVKTBL-UHFFFAOYSA-N	-1	0	438.395	4.914	40	5		IJBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)[nH]1	ZINC000098035282	557032334	/nfs/dbraw/zinc/03/23/34/557032334.db2.gz	LDMFCUACZCHJEM-KHPPLWFESA-N	-1	0	449.850	4.527	40	5		IJBBRM
COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408631041	557422414	/nfs/dbraw/zinc/42/24/14/557422414.db2.gz	BRYAYCOANQUFLR-LZYBPNLTSA-N	-1	0	447.856	4.833	40	5		IJBBRM
COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000020145318	569336008	/nfs/dbraw/zinc/33/60/08/569336008.db2.gz	NKULSLFCVFCHJJ-VQHVLOKHSA-N	-1	0	442.811	4.867	40	5		IJBBRM
Cc1cc(Cl)c([O-])c(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(N)[nH]c(=S)nc3n2)c1	ZINC000104311997	557454482	/nfs/dbraw/zinc/45/44/82/557454482.db2.gz	NWUPQDLJCSUAKH-UHFFFAOYSA-N	-1	0	439.884	4.805	40	5		IJBBRM
CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000106682623	557531411	/nfs/dbraw/zinc/53/14/11/557531411.db2.gz	KVSANUIQUBANAZ-SXGWCWSVSA-N	-1	0	434.857	4.589	40	5		IJBBRM
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1sc2cc(Cl)ccc2c1Cl	ZINC000035999673	568942009	/nfs/dbraw/zinc/94/20/09/568942009.db2.gz	BFVNKCZBKNCONH-UHFFFAOYSA-N	-1	0	442.305	4.949	40	5		IJBBRM
COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(C)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000408630557	557424247	/nfs/dbraw/zinc/42/42/47/557424247.db2.gz	BSBJAMIFALSRMU-LZYBPNLTSA-N	-1	0	446.872	4.568	40	5		IJBBRM
CC(C)(C)c1ccc(C(=O)c2cccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)cc1	ZINC000044901091	557540125	/nfs/dbraw/zinc/54/01/25/557540125.db2.gz	VKNYNRFFKHDVRI-UHFFFAOYSA-N	-1	0	438.505	4.924	40	5		IJBBRM
COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000223650964	568876042	/nfs/dbraw/zinc/87/60/42/568876042.db2.gz	IQZDFIDGFBEHCR-UHFFFAOYSA-N	-1	0	434.857	4.850	40	5		IJBBRM
COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2cc([N+](=O)[O-])ccc2[O-])nc1-c1ccccc1	ZINC000009010233	569292973	/nfs/dbraw/zinc/29/29/73/569292973.db2.gz	COQFELPCKZEHCG-UHFFFAOYSA-N	-1	0	432.392	4.941	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000408721958	556149712	/nfs/dbraw/zinc/14/97/12/556149712.db2.gz	NGFRFSHYYAFCHH-UEQSERJNSA-N	-1	0	442.471	4.988	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000408721410	556618209	/nfs/dbraw/zinc/61/82/09/556618209.db2.gz	GVDYQBFNORITTE-CJRSTVEYSA-N	-1	0	442.471	4.988	40	5		IJBBRM
Cc1nnc(SC(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)C(=O)[O-])[nH]1	ZINC000409191476	556633640	/nfs/dbraw/zinc/63/36/40/556633640.db2.gz	IHQLBHMBSVJDAV-LICLKQGHSA-N	-1	0	428.495	4.699	40	5		IJBBRM
O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000409332729	557065786	/nfs/dbraw/zinc/06/57/86/557065786.db2.gz	LTTSLCACRAVDNU-WNXIRNOKSA-N	-1	0	442.471	4.988	40	5		IJBBRM
CCn1c(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408630802	557424216	/nfs/dbraw/zinc/42/42/16/557424216.db2.gz	BFPQCJBJZPWLAJ-WJDWOHSUSA-N	-1	0	430.873	4.744	40	5		IJBBRM