smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1	ZINC000408569385	558687172	/nfs/dbraw/zinc/68/71/72/558687172.db2.gz	WHRAPBJTQVEWJJ-POZUXBRTSA-N	0	2	353.378	2.217	40	5		FEBBLN
CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	ZINC000035982925	539985246	/nfs/dbraw/zinc/98/52/46/539985246.db2.gz	ZTKVCEJDJCPJSC-QBIMZIAESA-N	0	2	368.349	2.117	40	5		FEBBLN
CN1C[C@H](c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	ZINC000035982925	539985251	/nfs/dbraw/zinc/98/52/51/539985251.db2.gz	ZTKVCEJDJCPJSC-QBIMZIAESA-N	0	2	368.349	2.117	40	5		FEBBLN
CCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	ZINC000100257452	543025065	/nfs/dbraw/zinc/02/50/65/543025065.db2.gz	MXHNDIYUPDFVRU-HOTGVXAUSA-N	0	2	368.345	2.431	40	5		FEBBLN
Cn1c(=O)sc2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21	ZINC000225037355	548730460	/nfs/dbraw/zinc/73/04/60/548730460.db2.gz	BRMYOXKXZWVDPP-UHFFFAOYSA-N	0	2	365.392	2.309	40	5		FEBBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]1	ZINC000006480175	539428205	/nfs/dbraw/zinc/42/82/05/539428205.db2.gz	FUXYEDJENFNIDU-OWOJBTEDSA-N	0	2	373.108	2.357	40	5		FEBBLN
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000409014754	558690345	/nfs/dbraw/zinc/69/03/45/558690345.db2.gz	YJXXPDBLPZOGGN-LQGZHCLWSA-N	0	2	366.351	2.288	40	5		FEBBLN
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000205734545	571232035	/nfs/dbraw/zinc/23/20/35/571232035.db2.gz	XTLHTVSTPQNUDO-WUXMJOGZSA-N	0	2	366.351	2.288	40	5		FEBBLN
O=C(Oc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1)c1ccco1	ZINC000033644241	539975163	/nfs/dbraw/zinc/97/51/63/539975163.db2.gz	CWAAPTGZSCSOAJ-VOTSOKGWSA-N	0	2	369.289	2.366	40	5		FEBBLN
COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006262393	207134691	/nfs/dbraw/zinc/13/46/91/207134691.db2.gz	UQOCICHRXLBXJN-UHFFFAOYSA-N	0	2	365.367	2.363	40	5		FEBBLN
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000409010073	558690194	/nfs/dbraw/zinc/69/01/94/558690194.db2.gz	JKNWRIJFNRAJEL-OTIXFSKASA-N	0	2	366.351	2.288	40	5		FEBBLN
O=c1nc2n(-c3ccc(N4CCOCC4)cc3)c3ccccc3cc-2c(=O)[nH]1	ZINC000005590249	132304521	/nfs/dbraw/zinc/30/45/21/132304521.db2.gz	QLYOTQGZYKKZLX-UHFFFAOYSA-N	0	2	374.400	2.015	40	5		FEBBLN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000020453721	525469803	/nfs/dbraw/zinc/46/98/03/525469803.db2.gz	UJOQIZRRFULUMT-UHFFFAOYSA-N	0	2	367.339	2.454	40	5		FEBBLN
COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000223430339	548720679	/nfs/dbraw/zinc/72/06/79/548720679.db2.gz	PVBIHZPSLHJZJI-UHFFFAOYSA-N	0	2	354.315	2.321	40	5		FEBBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2c(Cl)ccc([N+](=O)[O-])c2Cl)[nH]1	ZINC000006224366	539424247	/nfs/dbraw/zinc/42/42/47/539424247.db2.gz	DCRSNCORIKOEQT-HNQUOIGGSA-N	0	2	373.108	2.357	40	5		FEBBLN
COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000223651867	548722193	/nfs/dbraw/zinc/72/21/93/548722193.db2.gz	QCBQNSJIQLQHKU-UHFFFAOYSA-N	0	2	366.351	2.191	40	5		FEBBLN
COc1ccccc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	ZINC000408564662	558687252	/nfs/dbraw/zinc/68/72/52/558687252.db2.gz	DIDOSNWHIXOPGX-IRWQIABSSA-N	0	2	353.378	2.217	40	5		FEBBLN
COc1ccccc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-]	ZINC000408564662	558687255	/nfs/dbraw/zinc/68/72/55/558687255.db2.gz	DIDOSNWHIXOPGX-IRWQIABSSA-N	0	2	353.378	2.217	40	5		FEBBLN
COc1ccc(OC)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1	ZINC000005121326	207082024	/nfs/dbraw/zinc/08/20/24/207082024.db2.gz	FKWBXHMXFVCHRE-UHFFFAOYSA-N	0	2	368.367	2.421	40	5		FEBBLN
COc1ccccc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	ZINC000408564661	558687215	/nfs/dbraw/zinc/68/72/15/558687215.db2.gz	DIDOSNWHIXOPGX-BOFPYLFWSA-N	0	2	353.378	2.217	40	5		FEBBLN
COc1ccccc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-]	ZINC000408564661	558687217	/nfs/dbraw/zinc/68/72/17/558687217.db2.gz	DIDOSNWHIXOPGX-BOFPYLFWSA-N	0	2	353.378	2.217	40	5		FEBBLN
COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1	ZINC000063146480	212032063	/nfs/dbraw/zinc/03/20/63/212032063.db2.gz	KJSDATZWWNQFBC-UHFFFAOYSA-N	0	2	354.315	2.321	40	5		FEBBLN
COc1ccccc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	ZINC000408564663	558687183	/nfs/dbraw/zinc/68/71/83/558687183.db2.gz	DIDOSNWHIXOPGX-IXDGSTSKSA-N	0	2	353.378	2.217	40	5		FEBBLN
COc1ccccc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-]	ZINC000408564663	558687184	/nfs/dbraw/zinc/68/71/84/558687184.db2.gz	DIDOSNWHIXOPGX-IXDGSTSKSA-N	0	2	353.378	2.217	40	5		FEBBLN
COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000005631901	539414178	/nfs/dbraw/zinc/41/41/78/539414178.db2.gz	YIFJXKZBBZCZIM-UHFFFAOYSA-N	0	2	365.367	2.363	40	5		FEBBLN
CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	ZINC000408570196	263473351	/nfs/dbraw/zinc/47/33/51/263473351.db2.gz	ZTKVCEJDJCPJSC-SKDZVZGDSA-N	0	2	368.349	2.117	40	5		FEBBLN
CN1C[C@H](c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	ZINC000408570196	263473355	/nfs/dbraw/zinc/47/33/55/263473355.db2.gz	ZTKVCEJDJCPJSC-SKDZVZGDSA-N	0	2	368.349	2.117	40	5		FEBBLN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(C)=O	ZINC000409318745	570749957	/nfs/dbraw/zinc/74/99/57/570749957.db2.gz	XVIINXNPMFUUCN-XQRVVYSFSA-N	0	2	361.310	2.290	40	5		FEBBLN
CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000205730581	571231957	/nfs/dbraw/zinc/23/19/57/571231957.db2.gz	FGRXOSJCTABLAX-WUXMJOGZSA-N	0	2	366.351	2.288	40	5		FEBBLN
COc1c([N+](=O)[O-])cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1[N+](=O)[O-]	ZINC000105394456	543173208	/nfs/dbraw/zinc/17/32/08/543173208.db2.gz	IABBNSVHENKGHN-UHFFFAOYSA-N	0	2	352.215	2.265	40	5		FEBBLN
COc1ccccc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	ZINC000408564664	558687224	/nfs/dbraw/zinc/68/72/24/558687224.db2.gz	DIDOSNWHIXOPGX-SOVGHPHASA-N	0	2	353.378	2.217	40	5		FEBBLN
COc1ccccc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-]	ZINC000408564664	558687229	/nfs/dbraw/zinc/68/72/29/558687229.db2.gz	DIDOSNWHIXOPGX-SOVGHPHASA-N	0	2	353.378	2.217	40	5		FEBBLN
COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000033246714	539972568	/nfs/dbraw/zinc/97/25/68/539972568.db2.gz	POTVOLOHYPSKQW-RQOWECAXSA-N	0	2	368.143	2.325	40	5		FEBBLN
CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])nc1C	ZINC000040945601	540011544	/nfs/dbraw/zinc/01/15/44/540011544.db2.gz	KSPSCCPLJZSGOB-UHFFFAOYSA-N	0	2	371.396	2.337	40	5		FEBBLN
CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	ZINC000206882782	570788815	/nfs/dbraw/zinc/78/88/15/570788815.db2.gz	ZTKVCEJDJCPJSC-RPVQJOFSSA-N	0	2	368.349	2.117	40	5		FEBBLN
CN1C[C@H](c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	ZINC000206882782	570788817	/nfs/dbraw/zinc/78/88/17/570788817.db2.gz	ZTKVCEJDJCPJSC-RPVQJOFSSA-N	0	2	368.349	2.117	40	5		FEBBLN
COC(=O)c1cccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1	ZINC000032143790	539929887	/nfs/dbraw/zinc/92/98/87/539929887.db2.gz	AFKSCRUFYVIZLN-UHFFFAOYSA-N	0	2	366.351	2.191	40	5		FEBBLN
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000409014755	558690308	/nfs/dbraw/zinc/69/03/08/558690308.db2.gz	YJXXPDBLPZOGGN-OTIXFSKASA-N	0	2	366.351	2.288	40	5		FEBBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)[nH]1	ZINC000033770655	539975258	/nfs/dbraw/zinc/97/52/58/539975258.db2.gz	HZCBMHJLZHGDQR-BQYQJAHWSA-N	0	2	369.293	2.253	40	5		FEBBLN
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	ZINC000214034790	571283488	/nfs/dbraw/zinc/28/34/88/571283488.db2.gz	WHRAPBJTQVEWJJ-UCLAIMLFSA-N	0	2	353.378	2.217	40	5		FEBBLN
CCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	ZINC000004379900	204136901	/nfs/dbraw/zinc/13/69/01/204136901.db2.gz	MXHNDIYUPDFVRU-JKSUJKDBSA-N	0	2	368.345	2.431	40	5		FEBBLN
COc1ccc([C@@H]([NH3+])c2nnc(-c3ccc([O-])c([N+](=O)[O-])c3)[nH]2)cc1OC	ZINC000095533899	542982808	/nfs/dbraw/zinc/98/28/08/542982808.db2.gz	XKIAIUKLPQJVAZ-OAHLLOKOSA-N	0	2	371.353	2.151	40	5		FEBBLN
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1[N+](=O)[O-]	ZINC000012495009	263370961	/nfs/dbraw/zinc/37/09/61/263370961.db2.gz	UCYSIVLLNLKGHH-UHFFFAOYSA-N	0	2	362.323	2.335	40	5		FEBBLN
CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000000846825	539334390	/nfs/dbraw/zinc/33/43/90/539334390.db2.gz	YDAYXHJPOGFWQC-UHFFFAOYSA-N	0	2	350.352	2.346	40	5		FEBBLN
O=c1nc2n(-c3cccc(F)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1	ZINC000005613746	539414073	/nfs/dbraw/zinc/41/40/73/539414073.db2.gz	DOGZDQQADMWXLS-UHFFFAOYSA-N	0	2	352.281	2.226	40	5		FEBBLN
O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)cc2o1	ZINC000223330836	548719806	/nfs/dbraw/zinc/71/98/06/548719806.db2.gz	BRJMQLPSLDVAQK-UHFFFAOYSA-N	0	2	369.742	2.484	40	5		FEBBLN
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O	ZINC000409020868	570713534	/nfs/dbraw/zinc/71/35/34/570713534.db2.gz	UXIBEKNCKISUFX-XAPLUZPNSA-N	0	2	366.351	2.288	40	5		FEBBLN
COc1ccc(-n2c3ccc([N+](=O)[O-])cc3cc3c(=O)[nH]c(=O)nc2-3)cc1	ZINC000002474658	539348863	/nfs/dbraw/zinc/34/88/63/539348863.db2.gz	OYASQKKTORYOKH-UHFFFAOYSA-N	0	2	364.317	2.096	40	5		FEBBLN
COC(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000223651280	548722601	/nfs/dbraw/zinc/72/26/01/548722601.db2.gz	KKUCSDXJMCTNKR-UHFFFAOYSA-N	0	2	366.351	2.191	40	5		FEBBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=CC(Br)=Cc2ccccc2)[nH]1	ZINC000107744723	543277650	/nfs/dbraw/zinc/27/76/50/543277650.db2.gz	UDQIICRGZWTUSG-QDJLDCPTSA-N	0	2	364.155	2.421	40	5		FEBBLN
CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	ZINC000408570192	558687337	/nfs/dbraw/zinc/68/73/37/558687337.db2.gz	ZTKVCEJDJCPJSC-MZMPZRCHSA-N	0	2	368.349	2.117	40	5		FEBBLN
CN1C[C@H](c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	ZINC000408570192	558687339	/nfs/dbraw/zinc/68/73/39/558687339.db2.gz	ZTKVCEJDJCPJSC-MZMPZRCHSA-N	0	2	368.349	2.117	40	5		FEBBLN
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O	ZINC000205707247	571218136	/nfs/dbraw/zinc/21/81/36/571218136.db2.gz	GVMAOLIIOFJMIT-IZZDOVSWSA-N	0	2	366.351	2.288	40	5		FEBBLN
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccc([N+](=O)[O-])c1	ZINC000012495766	263370679	/nfs/dbraw/zinc/37/06/79/263370679.db2.gz	DBYKZUNZDZJGAG-UHFFFAOYSA-N	0	2	362.323	2.335	40	5		FEBBLN
CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	ZINC000004379902	539383945	/nfs/dbraw/zinc/38/39/45/539383945.db2.gz	MXHNDIYUPDFVRU-CVEARBPZSA-N	0	2	368.345	2.431	40	5		FEBBLN
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1	ZINC000408569386	558687022	/nfs/dbraw/zinc/68/70/22/558687022.db2.gz	WHRAPBJTQVEWJJ-YJLNNSPDSA-N	0	2	353.378	2.217	40	5		FEBBLN
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000409010068	558690378	/nfs/dbraw/zinc/69/03/78/558690378.db2.gz	JKNWRIJFNRAJEL-LQGZHCLWSA-N	0	2	366.351	2.288	40	5		FEBBLN
COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2cc2c(=O)[nH]c(=O)nc1-2	ZINC000000863728	210282433	/nfs/dbraw/zinc/28/24/33/210282433.db2.gz	YWUPDKFWSVWNCX-UHFFFAOYSA-N	0	2	364.317	2.096	40	5		FEBBLN
O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2o1	ZINC000223328730	548719592	/nfs/dbraw/zinc/71/95/92/548719592.db2.gz	KDAGWCXLRYRIMR-UHFFFAOYSA-N	0	2	369.742	2.484	40	5		FEBBLN
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	ZINC000408569384	558687195	/nfs/dbraw/zinc/68/71/95/558687195.db2.gz	WHRAPBJTQVEWJJ-FNHZYXHNSA-N	0	2	353.378	2.217	40	5		FEBBLN
COc1ccc([C@H]([NH3+])c2nnc(-c3ccc([O-])c([N+](=O)[O-])c3)[nH]2)cc1OC	ZINC000095533898	542983307	/nfs/dbraw/zinc/98/33/07/542983307.db2.gz	XKIAIUKLPQJVAZ-HNNXBMFYSA-N	0	2	371.353	2.151	40	5		FEBBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=CC=Cc2ccc(Br)cc2)[nH]1	ZINC000107578531	543273028	/nfs/dbraw/zinc/27/30/28/543273028.db2.gz	ORGTWEWCXBNLCT-ZPUQHVIOSA-N	0	2	364.155	2.461	40	5		FEBBLN
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O	ZINC000409020867	570713463	/nfs/dbraw/zinc/71/34/63/570713463.db2.gz	UXIBEKNCKISUFX-LBTPYSACSA-N	0	2	366.351	2.288	40	5		FEBBLN
CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	ZINC000100257456	222240278	/nfs/dbraw/zinc/24/02/78/222240278.db2.gz	MXHNDIYUPDFVRU-HZPDHXFCSA-N	0	2	368.345	2.431	40	5		FEBBLN