smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409209401	556634235	/nfs/dbraw/zinc/63/42/35/556634235.db2.gz	FFMUCKOSGJUBEU-MFOYZWKCSA-N	0	2	443.437	2.662	40	5		IFBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccccc1	ZINC000409322354	557059852	/nfs/dbraw/zinc/05/98/52/557059852.db2.gz	JKPBJIDTLJRPKE-VQHVLOKHSA-N	0	2	445.409	2.743	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn([C@H]5CCC[C@H](C)[C@@H]5C)c(=O)c4cc3c2=O)[nH]1	ZINC000223067332	557425114	/nfs/dbraw/zinc/42/51/14/557425114.db2.gz	ZEBJOQIMHOXXFJ-NJSLBKSFSA-N	0	2	434.500	2.962	40	5		IFBBLN
Cn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1cccc([N+](=O)[O-])c1	ZINC000409147416	556973051	/nfs/dbraw/zinc/97/30/51/556973051.db2.gz	WJTOGEGMKIXMHF-UHFFFAOYSA-N	0	2	430.402	2.735	40	5		IFBBLN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1[N+](=O)[O-]	ZINC000016978374	569169121	/nfs/dbraw/zinc/16/91/21/569169121.db2.gz	KWHHHXDUIKSMBM-UHFFFAOYSA-N	0	2	448.482	2.900	40	5		IFBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1[N+](=O)[O-]	ZINC000107969564	569251933	/nfs/dbraw/zinc/25/19/33/569251933.db2.gz	QKOLQDGRDAHPEX-SOFGYWHQSA-N	0	2	440.368	2.638	40	5		IFBBLN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1[N+](=O)[O-]	ZINC000020460960	525608677	/nfs/dbraw/zinc/60/86/77/525608677.db2.gz	HGWDKHPXPQAZAL-UHFFFAOYSA-N	0	2	448.482	2.900	40	5		IFBBLN
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000408966321	556626762	/nfs/dbraw/zinc/62/67/62/556626762.db2.gz	ZRAUETJJELUKGG-SXGWCWSVSA-N	0	2	429.410	2.984	40	5		IFBBLN
COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000409213511	556634658	/nfs/dbraw/zinc/63/46/58/556634658.db2.gz	PLFLUXXOXNLRHT-SXGWCWSVSA-N	0	2	429.410	2.984	40	5		IFBBLN
COc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(OC)c1OC	ZINC000408564404	557417651	/nfs/dbraw/zinc/41/76/51/557417651.db2.gz	CNZOOXWEZHAIGG-RZNKLVQRSA-N	0	2	439.468	2.767	40	5		IFBBLN
COc1cc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(OC)c1OC	ZINC000408564404	557417654	/nfs/dbraw/zinc/41/76/54/557417654.db2.gz	CNZOOXWEZHAIGG-RZNKLVQRSA-N	0	2	439.468	2.767	40	5		IFBBLN
COc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(OC)c1OC	ZINC000408564403	557418434	/nfs/dbraw/zinc/41/84/34/557418434.db2.gz	CNZOOXWEZHAIGG-DTPUHQDNSA-N	0	2	439.468	2.767	40	5		IFBBLN
COc1cc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(OC)c1OC	ZINC000408564403	557418436	/nfs/dbraw/zinc/41/84/36/557418436.db2.gz	CNZOOXWEZHAIGG-DTPUHQDNSA-N	0	2	439.468	2.767	40	5		IFBBLN
Cc1ccc(S(=O)(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000016310675	568876694	/nfs/dbraw/zinc/87/66/94/568876694.db2.gz	FDGJBIWJSAFMOG-UHFFFAOYSA-N	0	2	439.496	2.993	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn(-c5cc(C)ccc5C)c(=O)c4cc3c2=O)[nH]1	ZINC000040398975	556641112	/nfs/dbraw/zinc/64/11/12/556641112.db2.gz	BNKRKNJYSHBYFN-UHFFFAOYSA-N	0	2	428.452	2.571	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn(-c5ccc(Cl)cc5)c(=O)c4cc3c2=O)[nH]1	ZINC000040398970	556641134	/nfs/dbraw/zinc/64/11/34/556641134.db2.gz	ODGBOYVYTOBRSS-UHFFFAOYSA-N	0	2	434.843	2.608	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn([C@@H]5CCC[C@@H](C)[C@H]5C)c(=O)c4cc3c2=O)[nH]1	ZINC000040398998	556820492	/nfs/dbraw/zinc/82/04/92/556820492.db2.gz	ZEBJOQIMHOXXFJ-PJIJBLCYSA-N	0	2	434.500	2.962	40	5		IFBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1	ZINC000409316570	557060444	/nfs/dbraw/zinc/06/04/44/557060444.db2.gz	ZMULVRYODAHGRH-VQHVLOKHSA-N	0	2	438.396	2.993	40	5		IFBBLN
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br	ZINC000408567799	557418062	/nfs/dbraw/zinc/41/80/62/557418062.db2.gz	RJAJBISPEUTTND-OEPMTFCVSA-N	0	2	432.274	2.980	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn([C@@H]5CCC[C@H](C)[C@@H]5C)c(=O)c4cc3c2=O)[nH]1	ZINC000223067279	557425096	/nfs/dbraw/zinc/42/50/96/557425096.db2.gz	ZEBJOQIMHOXXFJ-CKFHNAJUSA-N	0	2	434.500	2.962	40	5		IFBBLN
O=[N+]([O-])c1cccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1	ZINC000009833272	569298092	/nfs/dbraw/zinc/29/80/92/569298092.db2.gz	WXAQPJPABGAKLU-JMSVASOKSA-N	0	2	431.417	2.925	40	5		IFBBLN
O=[N+]([O-])c1ccc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1	ZINC000008763680	569474239	/nfs/dbraw/zinc/47/42/39/569474239.db2.gz	KOBVYOOJDQINFH-LALPHHSUSA-N	0	2	431.417	2.925	40	5		IFBBLN
O=[N+]([O-])c1cccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1	ZINC000008763676	569474258	/nfs/dbraw/zinc/47/42/58/569474258.db2.gz	WXAQPJPABGAKLU-XUJVJEKNSA-N	0	2	431.417	2.925	40	5		IFBBLN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1	ZINC000040945823	569522603	/nfs/dbraw/zinc/52/26/03/569522603.db2.gz	GHEBIIQPSBNCPM-UHFFFAOYSA-N	0	2	434.455	2.591	40	5		IFBBLN
COc1ccc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1	ZINC000408762174	556620099	/nfs/dbraw/zinc/62/00/99/556620099.db2.gz	NMFUYSKTVQFNHU-SXGWCWSVSA-N	0	2	429.410	2.993	40	5		IFBBLN
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)C2=O)cc1	ZINC000409022482	556922830	/nfs/dbraw/zinc/92/28/30/556922830.db2.gz	QADUMDCWZHSYSI-VGOFMYFVSA-N	0	2	430.804	2.794	40	5		IFBBLN
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3O)C2=O)cc1	ZINC000409242972	557032859	/nfs/dbraw/zinc/03/28/59/557032859.db2.gz	XEDCKTJHLBWYFU-OQLLNIDSSA-N	0	2	429.410	2.984	40	5		IFBBLN
COc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	ZINC000408565381	557418087	/nfs/dbraw/zinc/41/80/87/557418087.db2.gz	KBPSZQIMFCZIPS-IRWQIABSSA-N	0	2	432.274	2.980	40	5		IFBBLN
COc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-]	ZINC000408565381	557418088	/nfs/dbraw/zinc/41/80/88/557418088.db2.gz	KBPSZQIMFCZIPS-IRWQIABSSA-N	0	2	432.274	2.980	40	5		IFBBLN
COc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	ZINC000408565383	557418680	/nfs/dbraw/zinc/41/86/80/557418680.db2.gz	KBPSZQIMFCZIPS-SOVGHPHASA-N	0	2	432.274	2.980	40	5		IFBBLN
COc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-]	ZINC000408565383	557418683	/nfs/dbraw/zinc/41/86/83/557418683.db2.gz	KBPSZQIMFCZIPS-SOVGHPHASA-N	0	2	432.274	2.980	40	5		IFBBLN
O=C(CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2O)C1=O)N1CCc2ccccc2C1	ZINC000108257113	569252887	/nfs/dbraw/zinc/25/28/87/569252887.db2.gz	BBVYMDRJYBIMJZ-YVLHZVERSA-N	0	2	439.449	2.922	40	5		IFBBLN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	ZINC000038771380	569469067	/nfs/dbraw/zinc/46/90/67/569469067.db2.gz	IBYSWFOZADZLKB-UHFFFAOYSA-N	0	2	434.455	2.591	40	5		IFBBLN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1	ZINC000003069529	569584230	/nfs/dbraw/zinc/58/42/30/569584230.db2.gz	UWYZUIDVKMGQJD-UHFFFAOYSA-N	0	2	440.484	2.653	40	5		IFBBLN
O=[N+]([O-])c1cc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2ccccc2)ccc1O	ZINC000035570624	526796873	/nfs/dbraw/zinc/79/68/73/526796873.db2.gz	HRSWXPBHQXZLBK-CKEIUWERSA-N	0	2	441.387	2.569	40	5		IFBBLN
O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)N1CCc2ccccc2C1	ZINC000409217077	556634935	/nfs/dbraw/zinc/63/49/35/556634935.db2.gz	RHUGGDUKLBCQHE-ZDLGFXPLSA-N	0	2	439.449	2.922	40	5		IFBBLN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1O	ZINC000409309961	557056938	/nfs/dbraw/zinc/05/69/38/557056938.db2.gz	OOAQCLTUKGNXMW-ARJAWSKDSA-N	0	2	445.169	2.675	40	5		IFBBLN
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br	ZINC000408567802	557417603	/nfs/dbraw/zinc/41/76/03/557417603.db2.gz	RJAJBISPEUTTND-WILYLXEWSA-N	0	2	432.274	2.980	40	5		IFBBLN
COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1	ZINC000016920693	569166326	/nfs/dbraw/zinc/16/63/26/569166326.db2.gz	MJJOLQWAONXMMY-PXNMLYILSA-N	0	2	429.410	2.984	40	5		IFBBLN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1	ZINC000020456950	527376972	/nfs/dbraw/zinc/37/69/72/527376972.db2.gz	WXNGBYIDNSIRIV-UHFFFAOYSA-N	0	2	434.455	2.591	40	5		IFBBLN
O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc2c(c1)OCO2	ZINC000409171145	556633107	/nfs/dbraw/zinc/63/31/07/556633107.db2.gz	YGIMJDGLXWWRAN-OMCISZLKSA-N	0	2	443.393	2.704	40	5		IFBBLN
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3O)C2=O)cc1	ZINC000409241214	556636207	/nfs/dbraw/zinc/63/62/07/556636207.db2.gz	JLRLBVJBSVLQNZ-CXUHLZMHSA-N	0	2	429.410	2.984	40	5		IFBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F	ZINC000033653642	557809716	/nfs/dbraw/zinc/80/97/16/557809716.db2.gz	GIEFJKBWWSHGHS-SOFGYWHQSA-N	0	2	427.344	2.921	40	5		IFBBLN
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000017097446	569172634	/nfs/dbraw/zinc/17/26/34/569172634.db2.gz	WGIRCTSYMBRFLY-UHFFFAOYSA-N	0	2	431.430	2.936	40	5		IFBBLN
Cc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409208603	556634188	/nfs/dbraw/zinc/63/41/88/556634188.db2.gz	CTXUZLCPGGDVLT-MFOYZWKCSA-N	0	2	427.438	2.962	40	5		IFBBLN
O=C([O-])[C@H]1CS[C@@H](c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)[NH2+]1	ZINC000408990025	556911186	/nfs/dbraw/zinc/91/11/86/556911186.db2.gz	JSCZCZHJASCGHL-DOMZBBRYSA-N	0	2	430.471	2.510	40	5		IFBBLN
O=C(CN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O)Nc1ccccc1F	ZINC000409215782	557010694	/nfs/dbraw/zinc/01/06/94/557010694.db2.gz	FFCWXTRAUMDVOR-AWNIVKPZSA-N	0	2	434.767	2.624	40	5		IFBBLN
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br	ZINC000408567798	557418362	/nfs/dbraw/zinc/41/83/62/557418362.db2.gz	RJAJBISPEUTTND-KHDYIWLOSA-N	0	2	432.274	2.980	40	5		IFBBLN
CCOC(=O)COc1c(Cl)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC	ZINC000409319836	556636898	/nfs/dbraw/zinc/63/68/98/556636898.db2.gz	MKRKBZVBOOPUSM-SNAWJCMRSA-N	0	2	425.781	2.570	40	5		IFBBLN
O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2O)C1=O)N1CCc2ccccc2C1	ZINC000409378219	556638646	/nfs/dbraw/zinc/63/86/46/556638646.db2.gz	NPWUZSVRTMBBRZ-ZDLGFXPLSA-N	0	2	439.449	2.922	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn(-c5cccc(Cl)c5)c(=O)c4cc3c2=O)[nH]1	ZINC000040398969	556641208	/nfs/dbraw/zinc/64/12/08/556641208.db2.gz	SUJRMCYAMSNGTA-UHFFFAOYSA-N	0	2	434.843	2.608	40	5		IFBBLN
O=C([O-])[C@H]1CS[C@H](c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)[NH2+]1	ZINC000408990028	556911117	/nfs/dbraw/zinc/91/11/17/556911117.db2.gz	JSCZCZHJASCGHL-IUODEOHRSA-N	0	2	430.471	2.510	40	5		IFBBLN
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br	ZINC000408567800	557417138	/nfs/dbraw/zinc/41/71/38/557417138.db2.gz	RJAJBISPEUTTND-OYYNGEPBSA-N	0	2	432.274	2.980	40	5		IFBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc(F)cc1	ZINC000108259106	569252848	/nfs/dbraw/zinc/25/28/48/569252848.db2.gz	URAHWCMNUXAHQK-KRXBUXKQSA-N	0	2	427.344	2.509	40	5		IFBBLN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1	ZINC000216338428	569429377	/nfs/dbraw/zinc/42/93/77/569429377.db2.gz	SQUFIXGHAYYENP-UHFFFAOYSA-N	0	2	434.455	2.591	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn(Cc5ccccc5Cl)c(=O)c4cc3c2=O)[nH]1	ZINC000040399006	556641203	/nfs/dbraw/zinc/64/12/03/556641203.db2.gz	PXSCPCSWMRWXDU-UHFFFAOYSA-N	0	2	448.870	2.667	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn([C@@H]5CCC[C@@H](C)[C@@H]5C)c(=O)c4cc3c2=O)[nH]1	ZINC000223067169	557424998	/nfs/dbraw/zinc/42/49/98/557424998.db2.gz	ZEBJOQIMHOXXFJ-BIENJYKASA-N	0	2	434.500	2.962	40	5		IFBBLN
O=[N+]([O-])c1cc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)ccc1O	ZINC000170591596	569140803	/nfs/dbraw/zinc/14/08/03/569140803.db2.gz	HRSWXPBHQXZLBK-CPUCHLNUSA-N	0	2	441.387	2.569	40	5		IFBBLN
O=[N+]([O-])c1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1	ZINC000011990801	569303272	/nfs/dbraw/zinc/30/32/72/569303272.db2.gz	KOBVYOOJDQINFH-XUJVJEKNSA-N	0	2	431.417	2.925	40	5		IFBBLN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	ZINC000038771423	569469072	/nfs/dbraw/zinc/46/90/72/569469072.db2.gz	XMDMJVUMYNMWRL-UHFFFAOYSA-N	0	2	448.482	2.900	40	5		IFBBLN
COc1ccc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	ZINC000408766132	556619978	/nfs/dbraw/zinc/61/99/78/556619978.db2.gz	ZQNCJAYLCLLHCF-YBEGLDIGSA-N	0	2	429.410	2.993	40	5		IFBBLN
COc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-]	ZINC000408565382	557418054	/nfs/dbraw/zinc/41/80/54/557418054.db2.gz	KBPSZQIMFCZIPS-IXDGSTSKSA-N	0	2	432.274	2.980	40	5		IFBBLN
COc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-]	ZINC000408565382	557418057	/nfs/dbraw/zinc/41/80/57/557418057.db2.gz	KBPSZQIMFCZIPS-IXDGSTSKSA-N	0	2	432.274	2.980	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn([C@H]5CCC[C@@H](C)[C@@H]5C)c(=O)c4cc3c2=O)[nH]1	ZINC000223067219	557425132	/nfs/dbraw/zinc/42/51/32/557425132.db2.gz	ZEBJOQIMHOXXFJ-TYILLQQXSA-N	0	2	434.500	2.962	40	5		IFBBLN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc(F)cc1	ZINC000108084936	569252381	/nfs/dbraw/zinc/25/23/81/569252381.db2.gz	OWFRGUZOZRONHU-YCRREMRBSA-N	0	2	441.371	2.899	40	5		IFBBLN
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)C2=O)c1	ZINC000409104135	556630219	/nfs/dbraw/zinc/63/02/19/556630219.db2.gz	DYRJVNRFDMYMQA-VGOFMYFVSA-N	0	2	430.804	2.794	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn(CCC5=CCCCC5)c(=O)c4cc3c2=O)[nH]1	ZINC000040398988	556641119	/nfs/dbraw/zinc/64/11/19/556641119.db2.gz	HQDYIKIISCYLIU-UHFFFAOYSA-N	0	2	432.484	2.856	40	5		IFBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OC	ZINC000409313654	557058215	/nfs/dbraw/zinc/05/82/15/557058215.db2.gz	QNWLUUWTTSAIRY-ARJAWSKDSA-N	0	2	445.169	2.588	40	5		IFBBLN
COc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-]	ZINC000408565380	557417106	/nfs/dbraw/zinc/41/71/06/557417106.db2.gz	KBPSZQIMFCZIPS-BOFPYLFWSA-N	0	2	432.274	2.980	40	5		IFBBLN
COc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)C1[N+](=O)[O-]	ZINC000408565380	557417107	/nfs/dbraw/zinc/41/71/07/557417107.db2.gz	KBPSZQIMFCZIPS-BOFPYLFWSA-N	0	2	432.274	2.980	40	5		IFBBLN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c1	ZINC000030752736	569447671	/nfs/dbraw/zinc/44/76/71/569447671.db2.gz	GGURHTHWLPJWHD-UHFFFAOYSA-N	0	2	434.455	2.591	40	5		IFBBLN
O=[N+]([O-])c1ccc(S(=O)(=O)c2cnc(NS(=O)(=O)c3ccccc3)s2)cc1	ZINC000016491544	527376559	/nfs/dbraw/zinc/37/65/59/527376559.db2.gz	UWQOQLIGBVLDBY-UHFFFAOYSA-N	0	2	425.469	2.685	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn([C@@H]5CCC[C@H](C)[C@H]5C)c(=O)c4cc3c2=O)[nH]1	ZINC000040398999	556820596	/nfs/dbraw/zinc/82/05/96/556820596.db2.gz	ZEBJOQIMHOXXFJ-IQUTYRLHSA-N	0	2	434.500	2.962	40	5		IFBBLN
COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(OC)c1OC	ZINC000408564402	557417125	/nfs/dbraw/zinc/41/71/25/557417125.db2.gz	CNZOOXWEZHAIGG-DLBBVRJLSA-N	0	2	439.468	2.767	40	5		IFBBLN
COc1cc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(OC)c1OC	ZINC000408564402	557417128	/nfs/dbraw/zinc/41/71/28/557417128.db2.gz	CNZOOXWEZHAIGG-DLBBVRJLSA-N	0	2	439.468	2.767	40	5		IFBBLN
O=C([O-])[C@@H]1CS[C@@H](c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)[NH2+]1	ZINC000408990166	556627160	/nfs/dbraw/zinc/62/71/60/556627160.db2.gz	JSCZCZHJASCGHL-WFASDCNBSA-N	0	2	430.471	2.510	40	5		IFBBLN
COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(OC)c1OC	ZINC000408564405	557417672	/nfs/dbraw/zinc/41/76/72/557417672.db2.gz	CNZOOXWEZHAIGG-YOVFKVCWSA-N	0	2	439.468	2.767	40	5		IFBBLN
COc1cc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(OC)c1OC	ZINC000408564405	557417675	/nfs/dbraw/zinc/41/76/75/557417675.db2.gz	CNZOOXWEZHAIGG-YOVFKVCWSA-N	0	2	439.468	2.767	40	5		IFBBLN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	ZINC000016978290	569169054	/nfs/dbraw/zinc/16/90/54/569169054.db2.gz	LULMSUOIMDATMJ-UHFFFAOYSA-N	0	2	448.482	2.900	40	5		IFBBLN
O=[N+]([O-])c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1	ZINC000009833273	569298097	/nfs/dbraw/zinc/29/80/97/569298097.db2.gz	KOBVYOOJDQINFH-TYNCELHUSA-N	0	2	431.417	2.925	40	5		IFBBLN
O=[N+]([O-])c1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1	ZINC000011990802	569303228	/nfs/dbraw/zinc/30/32/28/569303228.db2.gz	KOBVYOOJDQINFH-JMSVASOKSA-N	0	2	431.417	2.925	40	5		IFBBLN
O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1	ZINC000020041066	569332768	/nfs/dbraw/zinc/33/27/68/569332768.db2.gz	XKWBCCZWFJFZCG-UHFFFAOYSA-N	0	2	448.482	2.733	40	5		IFBBLN
O=[N+]([O-])c1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2ccccc2)ccc1O	ZINC000035570618	526797787	/nfs/dbraw/zinc/79/77/87/526797787.db2.gz	HRSWXPBHQXZLBK-JKIFEVAISA-N	0	2	441.387	2.569	40	5		IFBBLN
COCc1nnc(-n2ccc3nc4ccn(-c5ccccc5Cl)c(=O)c4cc3c2=O)[nH]1	ZINC000040398968	556641196	/nfs/dbraw/zinc/64/11/96/556641196.db2.gz	NZWJRIYMKPMKNL-UHFFFAOYSA-N	0	2	434.843	2.608	40	5		IFBBLN
O=C([O-])[C@@H]1CS[C@H](c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)[NH2+]1	ZINC000408990031	556911131	/nfs/dbraw/zinc/91/11/31/556911131.db2.gz	JSCZCZHJASCGHL-SWLSCSKDSA-N	0	2	430.471	2.510	40	5		IFBBLN
O=[N+]([O-])c1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)ccc1O	ZINC000170591597	569140836	/nfs/dbraw/zinc/14/08/36/569140836.db2.gz	HRSWXPBHQXZLBK-KEYYUXOJSA-N	0	2	441.387	2.569	40	5		IFBBLN
COc1c(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000107582956	569250495	/nfs/dbraw/zinc/25/04/95/569250495.db2.gz	POQKCJXCCLPYOQ-NSCUHMNNSA-N	0	2	447.039	2.675	40	5		IFBBLN