smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CCCN12	ZINC000408563479	534804100	/nfs/dbraw/zinc/80/41/00/534804100.db2.gz	AMANCJFSTSBGHW-MLYOOKFZSA-N	0	2	394.387	2.649	40	5		GFBBLN
O=C1OCc2cc(-c3ccc(C=Cc4[nH]c(=O)[nH]c(=O)c4[N+](=O)[O-])o3)ccc21	ZINC000006226604	204171066	/nfs/dbraw/zinc/17/10/66/204171066.db2.gz	GGAAPZGQHCRMAW-GORDUTHDSA-N	0	2	381.300	2.897	40	5		GFBBLN
COc1ccc(C(=O)OC(C)C)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000223651794	206005063	/nfs/dbraw/zinc/00/50/63/206005063.db2.gz	KRLGCTREOOXPBN-UHFFFAOYSA-N	0	2	394.405	2.969	40	5		GFBBLN
Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc2oc(=O)n(C)c2cc1Cl	ZINC000223349354	570224415	/nfs/dbraw/zinc/22/44/15/570224415.db2.gz	INPCLPRQUVWOIY-UHFFFAOYSA-N	0	2	397.796	2.802	40	5		GFBBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Br)c([N+](=O)[O-])c2)[nH]1	ZINC000005670476	204145345	/nfs/dbraw/zinc/14/53/45/204145345.db2.gz	AHYFOXOHYKIWLH-DUXPYHPUSA-N	0	2	383.114	2.637	40	5		GFBBLN
Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl	ZINC000152650763	551437590	/nfs/dbraw/zinc/43/75/90/551437590.db2.gz	DWYALEWAUUKXKA-UHFFFAOYSA-N	0	2	383.769	2.792	40	5		GFBBLN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1O	ZINC000005673205	551098260	/nfs/dbraw/zinc/09/82/60/551098260.db2.gz	JEWFYMJJYIFAGK-ONEGZZNKSA-N	0	2	398.169	2.833	40	5		GFBBLN
CCCOc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000006324350	551098805	/nfs/dbraw/zinc/09/88/05/551098805.db2.gz	VQMMGHWKYGJOMN-HWKANZROSA-N	0	2	396.197	2.693	40	5		GFBBLN
Cc1cc([N+](=O)[O-])nn1Cc1nnc(Nc2ccn(Cc3ccccc3)n2)s1	ZINC000002730841	209116439	/nfs/dbraw/zinc/11/64/39/209116439.db2.gz	OMVGDKDFOSEPBB-UHFFFAOYSA-N	0	2	396.436	2.988	40	5		GFBBLN
CCN1CCC[C@@]2(CN(Cc3ccc(O)c([N+](=O)[O-])c3)CC(F)(F)C2)C1=O	ZINC000306135816	209104140	/nfs/dbraw/zinc/10/41/40/209104140.db2.gz	PBVJTKWNJOORRT-QGZVFWFLSA-N	0	2	383.395	2.770	40	5		GFBBLN
CCn1c(=O)oc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c(Cl)cc21	ZINC000223365467	570228833	/nfs/dbraw/zinc/22/88/33/570228833.db2.gz	UIBXTADLTHJDTF-UHFFFAOYSA-N	0	2	397.796	2.977	40	5		GFBBLN
Cc1c(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cccc1[N+](=O)[O-]	ZINC000408627814	533773620	/nfs/dbraw/zinc/77/36/20/533773620.db2.gz	NZAWTYLYLNTEJI-UHFFFAOYSA-N	0	2	376.350	2.644	40	5		GFBBLN
CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	ZINC000408568196	528600788	/nfs/dbraw/zinc/60/07/88/528600788.db2.gz	SHRGXUQIEZXQDK-UQIDSAAFSA-N	0	2	397.431	2.616	40	5		GFBBLN
COc1ccc(C(=O)OC(C)C)cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000223651192	570323027	/nfs/dbraw/zinc/32/30/27/570323027.db2.gz	QQOWDDGNYPXPRQ-UHFFFAOYSA-N	0	2	394.405	2.969	40	5		GFBBLN
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O	ZINC000409102434	534226881	/nfs/dbraw/zinc/22/68/81/534226881.db2.gz	ZPHHMPOTLGPAHE-KIUQOZPWSA-N	0	2	386.769	2.552	40	5		GFBBLN
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	ZINC000408565142	533147846	/nfs/dbraw/zinc/14/78/46/533147846.db2.gz	HWMXLZLCAJFGRS-OEPMTFCVSA-N	0	2	387.823	2.871	40	5		GFBBLN
COc1ccccc1/C=C1\SC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000408997752	533952863	/nfs/dbraw/zinc/95/28/63/533952863.db2.gz	SQRLVSKBMBQQND-GDNBJRDFSA-N	0	2	399.384	2.985	40	5		GFBBLN
CCOC(=O)c1ccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)cc1	ZINC000033247717	570855719	/nfs/dbraw/zinc/85/57/19/570855719.db2.gz	WEGONPJZDJQZCN-CLFYSBASSA-N	0	2	397.343	2.991	40	5		GFBBLN
CCn1c2cc(NS(=O)(=O)c3ccccc3)c([N+](=O)[O-])cc2n(CC)c1=O	ZINC000408536933	231055488	/nfs/dbraw/zinc/05/54/88/231055488.db2.gz	YIRCDOFNGVORKT-UHFFFAOYSA-N	0	2	390.421	2.552	40	5		GFBBLN
O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN12	ZINC000408563477	534803803	/nfs/dbraw/zinc/80/38/03/534803803.db2.gz	AMANCJFSTSBGHW-GNBUJSLZSA-N	0	2	394.387	2.649	40	5		GFBBLN
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O	ZINC000409102445	533199470	/nfs/dbraw/zinc/19/94/70/533199470.db2.gz	ZPHHMPOTLGPAHE-ONUAPLEPSA-N	0	2	386.769	2.552	40	5		GFBBLN
CCOc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000033461907	551133674	/nfs/dbraw/zinc/13/36/74/551133674.db2.gz	CDBAABWTAILRGD-HYXAFXHYSA-N	0	2	382.170	2.715	40	5		GFBBLN
COc1cc(-c2ccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)o2)cc([N+](=O)[O-])c1OC	ZINC000408984728	533453428	/nfs/dbraw/zinc/45/34/28/533453428.db2.gz	JJZNIOHPPZAHNQ-PSLIRLAXSA-N	0	2	380.378	2.660	40	5		GFBBLN
CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	ZINC000408568203	528601164	/nfs/dbraw/zinc/60/11/64/528601164.db2.gz	SHRGXUQIEZXQDK-ZKYUUJBMSA-N	0	2	397.431	2.616	40	5		GFBBLN
CC1=NC(=S)N[C@H](c2ccc(O)c([N+](=O)[O-])c2)C1C(=O)OCc1ccccc1	ZINC000036231183	570576804	/nfs/dbraw/zinc/57/68/04/570576804.db2.gz	ZHFAOFLXMFEJOW-QGZVFWFLSA-N	0	2	399.428	2.837	40	5		GFBBLN
O=[N+]([O-])c1c(I)cc(O)cc1I	ZINC000090560687	212060854	/nfs/dbraw/zinc/06/08/54/212060854.db2.gz	CLDJFXCAIWYRQM-UHFFFAOYSA-N	0	2	390.902	2.510	40	5		GFBBLN
Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl	ZINC000223330102	553056236	/nfs/dbraw/zinc/05/62/36/553056236.db2.gz	YBUJEVFPHQCIBT-UHFFFAOYSA-N	0	2	383.769	2.792	40	5		GFBBLN
COc1cc(-c2ccc([C@H]3[NH2+][C@H](C(=O)[O-])CS3)o2)cc([N+](=O)[O-])c1OC	ZINC000408984731	533453653	/nfs/dbraw/zinc/45/36/53/533453653.db2.gz	JJZNIOHPPZAHNQ-VFZGTOFNSA-N	0	2	380.378	2.660	40	5		GFBBLN
O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CCCN12	ZINC000408563481	534803828	/nfs/dbraw/zinc/80/38/28/534803828.db2.gz	AMANCJFSTSBGHW-RMJJICAUSA-N	0	2	394.387	2.649	40	5		GFBBLN
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O	ZINC000408917072	528807085	/nfs/dbraw/zinc/80/70/85/528807085.db2.gz	LYISQWOJSZKKGA-ONNFQVAWSA-N	0	2	386.769	2.553	40	5		GFBBLN
Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1	ZINC000036612646	570749967	/nfs/dbraw/zinc/74/99/67/570749967.db2.gz	UMAPJTCMBOZTGT-KRWDZBQOSA-N	0	2	382.376	2.875	40	5		GFBBLN
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	ZINC000408565143	533147958	/nfs/dbraw/zinc/14/79/58/533147958.db2.gz	HWMXLZLCAJFGRS-OYYNGEPBSA-N	0	2	387.823	2.871	40	5		GFBBLN
CCn1c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2sc1=O	ZINC000225091999	553058430	/nfs/dbraw/zinc/05/84/30/553058430.db2.gz	BDODFUZTKLLWTQ-UHFFFAOYSA-N	0	2	379.419	2.792	40	5		GFBBLN
O=C(NN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000408767133	231112891	/nfs/dbraw/zinc/11/28/91/231112891.db2.gz	VZJDXEZHUTZWCN-ZROIWOOFSA-N	0	2	385.357	2.682	40	5		GFBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccncc1	ZINC000409311494	533481476	/nfs/dbraw/zinc/48/14/76/533481476.db2.gz	GPZZUNXIFSDVRY-RQOWECAXSA-N	0	2	396.359	2.949	40	5		GFBBLN
O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1	ZINC000106710634	231018264	/nfs/dbraw/zinc/01/82/64/231018264.db2.gz	UYBSYDZVHGLBHO-DHDCSXOGSA-N	0	2	399.384	2.975	40	5		GFBBLN
COc1cccc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1	ZINC000408765053	533387923	/nfs/dbraw/zinc/38/79/23/533387923.db2.gz	ZCMONFJOLWEBPX-GDNBJRDFSA-N	0	2	399.384	2.985	40	5		GFBBLN
CS(=O)(=O)[C@@H](CCC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1	ZINC000001582520	570322774	/nfs/dbraw/zinc/32/27/74/570322774.db2.gz	CAKWIWWSCJEFQO-KRWDZBQOSA-N	0	2	375.402	2.854	40	5		GFBBLN
COc1cc(-c2ccc([C@@H]3[NH2+][C@H](C(=O)[O-])CS3)o2)cc([N+](=O)[O-])c1OC	ZINC000408984726	533453836	/nfs/dbraw/zinc/45/38/36/533453836.db2.gz	JJZNIOHPPZAHNQ-BJOHPYRUSA-N	0	2	380.378	2.660	40	5		GFBBLN
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	ZINC000408565141	533147011	/nfs/dbraw/zinc/14/70/11/533147011.db2.gz	HWMXLZLCAJFGRS-KHDYIWLOSA-N	0	2	387.823	2.871	40	5		GFBBLN
CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	ZINC000408568189	528601504	/nfs/dbraw/zinc/60/15/04/528601504.db2.gz	SHRGXUQIEZXQDK-JBYOLUDKSA-N	0	2	397.431	2.616	40	5		GFBBLN
Cc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-]	ZINC000408628405	231089060	/nfs/dbraw/zinc/08/90/60/231089060.db2.gz	SOULHZPEJBMGGP-UHFFFAOYSA-N	0	2	376.350	2.644	40	5		GFBBLN
COc1cc(-c2ccc([C@@H]3[NH2+][C@@H](C(=O)[O-])CS3)o2)cc([N+](=O)[O-])c1OC	ZINC000408984730	533454260	/nfs/dbraw/zinc/45/42/60/533454260.db2.gz	JJZNIOHPPZAHNQ-RFAUZJTJSA-N	0	2	380.378	2.660	40	5		GFBBLN
CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)c(Cl)cc21	ZINC000223366663	570228711	/nfs/dbraw/zinc/22/87/11/570228711.db2.gz	CLALRPFWLMODPB-UHFFFAOYSA-N	0	2	397.796	2.977	40	5		GFBBLN
CCN1CCC[C@]2(CN(Cc3ccc(O)c([N+](=O)[O-])c3)CC(F)(F)C2)C1=O	ZINC000306135815	212051099	/nfs/dbraw/zinc/05/10/99/212051099.db2.gz	PBVJTKWNJOORRT-KRWDZBQOSA-N	0	2	383.395	2.770	40	5		GFBBLN
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	ZINC000408565144	533147863	/nfs/dbraw/zinc/14/78/63/533147863.db2.gz	HWMXLZLCAJFGRS-WILYLXEWSA-N	0	2	387.823	2.871	40	5		GFBBLN
Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc2oc(=O)n(C)c2cc1Cl	ZINC000223348711	570224569	/nfs/dbraw/zinc/22/45/69/570224569.db2.gz	LXEZKULLVYCESH-UHFFFAOYSA-N	0	2	397.796	2.802	40	5		GFBBLN
O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN12	ZINC000408563483	534804067	/nfs/dbraw/zinc/80/40/67/534804067.db2.gz	AMANCJFSTSBGHW-XFKSJGNHSA-N	0	2	394.387	2.649	40	5		GFBBLN
Cc1[nH]c2nn(-c3ccc(F)cc3)c(=O)c-2c(O)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000017080524	570926604	/nfs/dbraw/zinc/92/66/04/570926604.db2.gz	RPXJBTOQRWMNOR-UHFFFAOYSA-N	0	2	394.362	2.954	40	5		GFBBLN
Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1	ZINC000036612645	210154448	/nfs/dbraw/zinc/15/44/48/210154448.db2.gz	UMAPJTCMBOZTGT-QGZVFWFLSA-N	0	2	382.376	2.875	40	5		GFBBLN
CC1=NC(=S)N[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C1C(=O)OCc1ccccc1	ZINC000036231181	570576794	/nfs/dbraw/zinc/57/67/94/570576794.db2.gz	ZHFAOFLXMFEJOW-KRWDZBQOSA-N	0	2	399.428	2.837	40	5		GFBBLN
COc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C(C)=O)cc1OC	ZINC000223251315	570986222	/nfs/dbraw/zinc/98/62/22/570986222.db2.gz	KRRMTPIPLDPLDN-UHFFFAOYSA-N	0	2	380.378	2.615	40	5		GFBBLN
COc1ccc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	ZINC000408751905	231111623	/nfs/dbraw/zinc/11/16/23/231111623.db2.gz	DPONZYLIVCJVQQ-GDNBJRDFSA-N	0	2	399.384	2.985	40	5		GFBBLN
COc1ccc(-c2nnc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)s2)cc1	ZINC000224867255	570993185	/nfs/dbraw/zinc/99/31/85/570993185.db2.gz	JIBNAZBKZNGTGW-UHFFFAOYSA-N	0	2	392.418	2.923	40	5		GFBBLN
CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	ZINC000408568192	528601693	/nfs/dbraw/zinc/60/16/93/528601693.db2.gz	SHRGXUQIEZXQDK-ONTRVFCTSA-N	0	2	397.431	2.616	40	5		GFBBLN
CCn1c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2n(CC)c1=O	ZINC000408537192	231054643	/nfs/dbraw/zinc/05/46/43/231054643.db2.gz	COHJLJIIAZZMGZ-UHFFFAOYSA-N	0	2	390.421	2.552	40	5		GFBBLN
O=C(CN1C(=O)S/C(=C\c2ccco2)C1=O)Nc1cc([N+](=O)[O-])ccc1O	ZINC000016921173	221373818	/nfs/dbraw/zinc/37/38/18/221373818.db2.gz	NKFHRFGNMISIIN-QPEQYQDCSA-N	0	2	389.345	2.568	40	5		GFBBLN
O=C(NN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1Cl	ZINC000007881738	551102088	/nfs/dbraw/zinc/10/20/88/551102088.db2.gz	YBCJFOXDZJLHHA-UHFFFAOYSA-N	0	2	380.143	2.843	40	5		GFBBLN