smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@H](C)[C@@H]1O	ZINC000004097946	552436464	/nfs/dbraw/zinc/43/64/64/552436464.db2.gz	PONPPNYZKHNPKZ-RYBWXQSLSA-N	0	0	640.594	1.370	40	5	in-vitro	KDBBRN
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@@H](C)[C@H]1O	ZINC000004293352	552457025	/nfs/dbraw/zinc/45/70/25/552457025.db2.gz	PONPPNYZKHNPKZ-ZDEKQNBGSA-N	0	0	640.594	1.370	40	5	in-vitro	KDBBRN
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@@H](C)[C@H]1O	ZINC000004293353	552456986	/nfs/dbraw/zinc/45/69/86/552456986.db2.gz	PONPPNYZKHNPKZ-MDVZMPMJSA-N	0	0	640.594	1.370	40	5	in-vitro	KDBBRN
CO[C@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@@H](C)[C@H]1O	ZINC000004293354	552457008	/nfs/dbraw/zinc/45/70/08/552457008.db2.gz	PONPPNYZKHNPKZ-JYSGIKGPSA-N	0	0	640.594	1.370	40	5	in-vitro	KDBBRN
CO[C@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@@H](C)[C@H]1O	ZINC000004293355	552456976	/nfs/dbraw/zinc/45/69/76/552456976.db2.gz	PONPPNYZKHNPKZ-GFXPEWDJSA-N	0	0	640.594	1.370	40	5	in-vitro	KDBBRN
O=C(OCCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000004775738	552481538	/nfs/dbraw/zinc/48/15/38/552481538.db2.gz	WXAJRJWVCMSQTC-UHFFFAOYSA-N	0	0	513.419	1.400	40	5		KDBBRN
O=C(CNNc1ccc([N+](=O)[O-])cn1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNNc3ccc([N+](=O)[O-])cn3)cc2)cc1	ZINC000004803819	552486901	/nfs/dbraw/zinc/48/69/01/552486901.db2.gz	HQOQGBZBNWBRCF-UHFFFAOYSA-N	0	0	636.607	1.080	40	5		KDBBRN
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004823511	552487867	/nfs/dbraw/zinc/48/78/67/552487867.db2.gz	DLXOWGSBNBQMMR-ROCBNMIRSA-N	0	0	588.490	1.030	40	5		KDBBRN
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004823517	552487864	/nfs/dbraw/zinc/48/78/64/552487864.db2.gz	DLXOWGSBNBQMMR-GYMHBEKWSA-N	0	0	588.490	1.030	40	5		KDBBRN
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004823521	552487815	/nfs/dbraw/zinc/48/78/15/552487815.db2.gz	DLXOWGSBNBQMMR-UWUVKRECSA-N	0	0	588.490	1.030	40	5		KDBBRN
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004823528	552487870	/nfs/dbraw/zinc/48/78/70/552487870.db2.gz	DLXOWGSBNBQMMR-JTSJECBDSA-N	0	0	588.490	1.030	40	5		KDBBRN
CCOc1ccn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n1	ZINC000004823999	552488037	/nfs/dbraw/zinc/48/80/37/552488037.db2.gz	JMGIWRNMXXUNGR-QZUCXDRTSA-N	0	0	593.502	1.263	40	5		KDBBRN
CCOc1ccn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n1	ZINC000004824002	552488054	/nfs/dbraw/zinc/48/80/54/552488054.db2.gz	JMGIWRNMXXUNGR-PBZQEHOFSA-N	0	0	593.502	1.263	40	5		KDBBRN
CCOc1ccn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n1	ZINC000004824004	552488008	/nfs/dbraw/zinc/48/80/08/552488008.db2.gz	JMGIWRNMXXUNGR-LCNLMQJVSA-N	0	0	593.502	1.263	40	5		KDBBRN
CCOc1ccn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n1	ZINC000004824008	552488047	/nfs/dbraw/zinc/48/80/47/552488047.db2.gz	JMGIWRNMXXUNGR-LKZJFHPWSA-N	0	0	593.502	1.263	40	5		KDBBRN
CCN(CC)C(=O)CNC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)NCC(=O)N(CC)CC)c-3nc12	ZINC000005081339	552493168	/nfs/dbraw/zinc/49/31/68/552493168.db2.gz	HBAIHXNIUGYIDR-UHFFFAOYSA-N	0	0	552.632	1.688	40	5		KDBBRN
CC(=O)OC[C@@H]1O[C@H](Oc2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005187630	552494567	/nfs/dbraw/zinc/49/45/67/552494567.db2.gz	DJBNKOFZICOBFA-OUJGAGHGSA-N	0	0	528.423	1.273	40	5		KDBBRN
CC(=O)OC[C@@H]1O[C@@H](Oc2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005187634	552494530	/nfs/dbraw/zinc/49/45/30/552494530.db2.gz	DJBNKOFZICOBFA-YNWKUBOOSA-N	0	0	528.423	1.273	40	5		KDBBRN
CC(=O)OC[C@@H]1O[C@H](Oc2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005187638	552494536	/nfs/dbraw/zinc/49/45/36/552494536.db2.gz	DJBNKOFZICOBFA-KTIPNOMGSA-N	0	0	528.423	1.273	40	5		KDBBRN
CC(=O)OC[C@@H]1O[C@@H](Oc2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005187642	552494508	/nfs/dbraw/zinc/49/45/08/552494508.db2.gz	DJBNKOFZICOBFA-MYGYKHERSA-N	0	0	528.423	1.273	40	5		KDBBRN
COC(=O)C(O)=C(C(=O)C(=O)Nc1nc2ccc(C)cc2s1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000005316149	552497114	/nfs/dbraw/zinc/49/71/14/552497114.db2.gz	ZPANCGBVKLBYRS-OAHLLOKOSA-N	0	0	509.456	1.783	40	5		KDBBRN
CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005339542	552497427	/nfs/dbraw/zinc/49/74/27/552497427.db2.gz	NYFFWBCKCKTTIJ-HTDHLNIYSA-N	0	0	530.464	1.678	40	5		KDBBRN
CC(=O)OC[C@@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005339544	552497386	/nfs/dbraw/zinc/49/73/86/552497386.db2.gz	NYFFWBCKCKTTIJ-JBDAPHQKSA-N	0	0	530.464	1.678	40	5		KDBBRN
CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005339545	552497371	/nfs/dbraw/zinc/49/73/71/552497371.db2.gz	NYFFWBCKCKTTIJ-LGKHCZOZSA-N	0	0	530.464	1.678	40	5		KDBBRN
CC(=O)OC[C@@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005339546	552497407	/nfs/dbraw/zinc/49/74/07/552497407.db2.gz	NYFFWBCKCKTTIJ-ZDNSCYFHSA-N	0	0	530.464	1.678	40	5		KDBBRN
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000006136258	552541424	/nfs/dbraw/zinc/54/14/24/552541424.db2.gz	NJHSPLJKHVUNHM-HSZRJFAPSA-N	0	0	534.533	1.710	40	5		KDBBRN
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000006136296	552541402	/nfs/dbraw/zinc/54/14/02/552541402.db2.gz	NJHSPLJKHVUNHM-QHCPKHFHSA-N	0	0	534.533	1.710	40	5		KDBBRN
COCCN1C(=O)[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@H]2C1=O	ZINC000008743097	553133525	/nfs/dbraw/zinc/13/35/25/553133525.db2.gz	WJRKAMGUGUWGSG-BYXWFHEMSA-N	0	0	500.895	1.349	40	5		KDBBRN
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)CC2)cc1	ZINC000010288830	553331788	/nfs/dbraw/zinc/33/17/88/553331788.db2.gz	LNRMREIUUXTEJU-UHFFFAOYSA-N	0	0	510.594	1.511	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	ZINC000010362368	553335516	/nfs/dbraw/zinc/33/55/16/553335516.db2.gz	GWIHKXILKOTWQE-UHFFFAOYSA-N	0	0	512.566	1.329	40	5		KDBBRN
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1	ZINC000016321356	553560083	/nfs/dbraw/zinc/56/00/83/553560083.db2.gz	QCVLOWBQWXHBLI-UHFFFAOYSA-N	0	0	517.564	1.537	40	5		KDBBRN
COCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@H]2C1=O	ZINC000018203841	553610224	/nfs/dbraw/zinc/61/02/24/553610224.db2.gz	WJRKAMGUGUWGSG-CPXLJBANSA-N	0	0	500.895	1.349	40	5		KDBBRN
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000019973251	553651786	/nfs/dbraw/zinc/65/17/86/553651786.db2.gz	GIDBJTCAWYNXFH-QHCPKHFHSA-N	0	0	520.550	1.989	40	5		KDBBRN
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000019973252	553651773	/nfs/dbraw/zinc/65/17/73/553651773.db2.gz	GIDBJTCAWYNXFH-HSZRJFAPSA-N	0	0	520.550	1.989	40	5		KDBBRN
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000020084002	553685294	/nfs/dbraw/zinc/68/52/94/553685294.db2.gz	IZIZVISCMMFOEH-QHCPKHFHSA-N	0	0	520.550	1.989	40	5		KDBBRN
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000020084005	553685314	/nfs/dbraw/zinc/68/53/14/553685314.db2.gz	IZIZVISCMMFOEH-HSZRJFAPSA-N	0	0	520.550	1.989	40	5		KDBBRN
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000020450739	553651037	/nfs/dbraw/zinc/65/10/37/553651037.db2.gz	OXPBCJMLLVVZDU-UHFFFAOYSA-N	0	0	500.555	1.695	40	5		KDBBRN
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000020490965	553663214	/nfs/dbraw/zinc/66/32/14/553663214.db2.gz	ADLLYBZQVAJGEY-UHFFFAOYSA-N	0	0	512.566	1.793	40	5		KDBBRN
CCOC(=O)[C@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020675021	553687129	/nfs/dbraw/zinc/68/71/29/553687129.db2.gz	UHCAQDWQBMGJFN-FGZHOGPDSA-N	0	0	509.519	1.848	40	5		KDBBRN
CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020675024	553687105	/nfs/dbraw/zinc/68/71/05/553687105.db2.gz	UHCAQDWQBMGJFN-FCHUYYIVSA-N	0	0	509.519	1.848	40	5		KDBBRN
CCOC(=O)[C@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020675027	553687040	/nfs/dbraw/zinc/68/70/40/553687040.db2.gz	UHCAQDWQBMGJFN-YADHBBJMSA-N	0	0	509.519	1.848	40	5		KDBBRN
CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020675030	553687062	/nfs/dbraw/zinc/68/70/62/553687062.db2.gz	UHCAQDWQBMGJFN-VXKWHMMOSA-N	0	0	509.519	1.848	40	5		KDBBRN
CCOC(=O)[C@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020801178	553698310	/nfs/dbraw/zinc/69/83/10/553698310.db2.gz	SABDGXRTNZNQIU-FGZHOGPDSA-N	0	0	509.519	1.848	40	5		KDBBRN
CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020801182	553698236	/nfs/dbraw/zinc/69/82/36/553698236.db2.gz	SABDGXRTNZNQIU-FCHUYYIVSA-N	0	0	509.519	1.848	40	5		KDBBRN
CCOC(=O)[C@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020801186	553698315	/nfs/dbraw/zinc/69/83/15/553698315.db2.gz	SABDGXRTNZNQIU-YADHBBJMSA-N	0	0	509.519	1.848	40	5		KDBBRN
CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020801191	553698327	/nfs/dbraw/zinc/69/83/27/553698327.db2.gz	SABDGXRTNZNQIU-VXKWHMMOSA-N	0	0	509.519	1.848	40	5		KDBBRN
O=C1CCC([N+](=O)[O-])([N+](=O)[O-])CN1CCCCCCCCCCN1CC([N+](=O)[O-])([N+](=O)[O-])CCC1=O	ZINC000033355089	553932864	/nfs/dbraw/zinc/93/28/64/553932864.db2.gz	NVZWWTFDJHUPOB-UHFFFAOYSA-N	0	0	516.508	1.851	40	5		KDBBRN
NS(=O)(=O)c1cc2c(cc1Cl)N=CN(S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)S2(=O)=O	ZINC000059608928	554411890	/nfs/dbraw/zinc/41/18/90/554411890.db2.gz	NLDZIVVZRNCHBN-UHFFFAOYSA-N	0	0	515.334	1.602	40	5		KDBBRN
CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)[C@H]1O	ZINC000067902490	291711627	/nfs/dbraw/zinc/71/16/27/291711627.db2.gz	PONPPNYZKHNPKZ-BAHCCNBTSA-N	0	0	640.594	1.370	40	5	biogenic,in-vitro	KDBBRN
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788448	553639236	/nfs/dbraw/zinc/63/92/36/553639236.db2.gz	XZGCJQOGNCUSAN-MQQADFIWSA-N	0	0	566.615	1.281	40	5		KDBBRN
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788451	553639299	/nfs/dbraw/zinc/63/92/99/553639299.db2.gz	RTJWZFGEDJLFNQ-FPXQBCRKSA-N	0	0	548.597	1.447	40	5		KDBBRN
C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000085544484	553683395	/nfs/dbraw/zinc/68/33/95/553683395.db2.gz	JLUAEFLRDYMVJQ-ZYEMSUIVSA-N	0	0	681.747	1.235	40	5		KDBBRN
COC(=O)CN(CC(=O)OC)c1ccc([N+](=O)[O-])cc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)OC)CC(=O)OC	ZINC000097978611	553975213	/nfs/dbraw/zinc/97/52/13/553975213.db2.gz	CWTBXUYZCDEHTB-UHFFFAOYSA-N	0	0	622.540	1.266	40	5		KDBBRN
CCOC(=O)/C=c1\s/c(=C\c2ccc(C(=O)OC)cc2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2	ZINC000097982251	554000582	/nfs/dbraw/zinc/00/05/82/554000582.db2.gz	AFJACWCZZYTJFS-OIMPSZIESA-N	0	0	526.523	1.692	40	5		KDBBRN
O=C(Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000100127055	554225092	/nfs/dbraw/zinc/22/50/92/554225092.db2.gz	NKDXVHGJEHYZHY-UHFFFAOYSA-N	0	0	510.244	1.713	40	5		KDBBRN
Cc1cc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1Br	ZINC000100999978	554552338	/nfs/dbraw/zinc/55/23/38/554552338.db2.gz	AZKPTPGFSBMZTR-UHFFFAOYSA-N	0	0	554.423	1.727	40	5		KDBBRN
CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N4CCN(c5ccc([N+](=O)[O-])c(N6CCOCC6)c5)CC4)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000101103528	554639356	/nfs/dbraw/zinc/63/93/56/554639356.db2.gz	YPAHVCSGDBHKHB-ONJIFJTESA-N	0	0	614.674	1.213	40	5		KDBBRN
CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000101104262	554639691	/nfs/dbraw/zinc/63/96/91/554639691.db2.gz	GLXAVIGZORELLZ-IWQHBPENSA-N	0	0	529.568	1.376	40	5		KDBBRN
O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccccc1)c1ccco1	ZINC000101142076	554653668	/nfs/dbraw/zinc/65/36/68/554653668.db2.gz	RKZBZDHUTLNDIB-QFIPXVFZSA-N	0	0	526.527	1.702	40	5		KDBBRN
O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccccc1)c1ccco1	ZINC000101142077	554653907	/nfs/dbraw/zinc/65/39/07/554653907.db2.gz	RKZBZDHUTLNDIB-JOCHJYFZSA-N	0	0	526.527	1.702	40	5		KDBBRN
O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccc(F)cc1)c1ccco1	ZINC000101142193	554653867	/nfs/dbraw/zinc/65/38/67/554653867.db2.gz	UUWGYSMPNYOLRC-JOCHJYFZSA-N	0	0	544.517	1.841	40	5		KDBBRN
O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccc(F)cc1)c1ccco1	ZINC000101142195	554653927	/nfs/dbraw/zinc/65/39/27/554653927.db2.gz	UUWGYSMPNYOLRC-QFIPXVFZSA-N	0	0	544.517	1.841	40	5		KDBBRN
COC(=O)c1nn2cc(-c3n[nH]c(-c4cnc5c([N+](=O)[O-])c(C(=O)OC)nn5c4)c3[N+](=O)[O-])cnc2c1[N+](=O)[O-]	ZINC000101521282	554794035	/nfs/dbraw/zinc/79/40/35/554794035.db2.gz	YDVMRZGFWDDXQJ-UHFFFAOYSA-N	0	0	553.364	1.127	40	5		KDBBRN
CCOC(=O)C1=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1N	ZINC000101671012	554824433	/nfs/dbraw/zinc/82/44/33/554824433.db2.gz	OGFQMUFBTHVXBN-YGYUYSJASA-N	0	0	566.548	1.648	40	5		KDBBRN
CCOC(=O)C1=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1N	ZINC000101671020	554824448	/nfs/dbraw/zinc/82/44/48/554824448.db2.gz	OGFQMUFBTHVXBN-JMOSNPTESA-N	0	0	566.548	1.648	40	5		KDBBRN
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CN(C=O)C2)cc1[N+](=O)[O-]	ZINC000101727595	554833053	/nfs/dbraw/zinc/83/30/53/554833053.db2.gz	HYVLOTQIKOGAEJ-UHFFFAOYSA-N	0	0	527.537	1.188	40	5		KDBBRN
COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000102935618	555163184	/nfs/dbraw/zinc/16/31/84/555163184.db2.gz	FJJNIDLSNNAIFV-OAHLLOKOSA-N	0	0	513.375	1.194	40	5		KDBBRN
CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2	ZINC000102959333	555174624	/nfs/dbraw/zinc/17/46/24/555174624.db2.gz	AFJACWCZZYTJFS-PKGURTHXSA-N	0	0	526.523	1.692	40	5		KDBBRN
COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000103511747	555422337	/nfs/dbraw/zinc/42/23/37/555422337.db2.gz	WJRKAMGUGUWGSG-YXFNAXCISA-N	0	0	500.895	1.349	40	5		KDBBRN
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000103511750	555422273	/nfs/dbraw/zinc/42/22/73/555422273.db2.gz	WJRKAMGUGUWGSG-ABHRDEGNSA-N	0	0	500.895	1.349	40	5		KDBBRN
CNC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)NC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104100359	571373803	/nfs/dbraw/zinc/37/38/03/571373803.db2.gz	HUHWBPDUFMFWTO-UHFFFAOYSA-N	0	0	606.428	1.506	40	5		KDBBRN
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1	ZINC000105318764	571401101	/nfs/dbraw/zinc/40/11/01/571401101.db2.gz	FZYNGOMPWPNQLN-UHFFFAOYSA-N	0	0	548.647	1.640	40	5		KDBBRN
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1	ZINC000112240711	571435142	/nfs/dbraw/zinc/43/51/42/571435142.db2.gz	VHKZSBLEERTWRO-UHFFFAOYSA-N	0	0	548.647	1.640	40	5		KDBBRN
COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O	ZINC000113632828	571441801	/nfs/dbraw/zinc/44/18/01/571441801.db2.gz	HAEQYHMNASFLSI-UHFFFAOYSA-N	0	0	526.593	1.211	40	5		KDBBRN
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O	ZINC000138774676	571452051	/nfs/dbraw/zinc/45/20/51/571452051.db2.gz	VXEQDMHKUJIJLW-CQSZACIVSA-N	0	0	500.464	1.596	40	5		KDBBRN
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O	ZINC000138774803	571452139	/nfs/dbraw/zinc/45/21/39/571452139.db2.gz	VXEQDMHKUJIJLW-AWEZNQCLSA-N	0	0	500.464	1.596	40	5		KDBBRN
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)c1	ZINC000138874241	571452320	/nfs/dbraw/zinc/45/23/20/571452320.db2.gz	HTMALRUFJLYMGB-CQSZACIVSA-N	0	0	516.463	1.296	40	5		KDBBRN
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)c1	ZINC000138874332	571452291	/nfs/dbraw/zinc/45/22/91/571452291.db2.gz	HTMALRUFJLYMGB-AWEZNQCLSA-N	0	0	516.463	1.296	40	5		KDBBRN
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)c1	ZINC000138901630	571452370	/nfs/dbraw/zinc/45/23/70/571452370.db2.gz	YKTWEWFOLSBSSF-OAHLLOKOSA-N	0	0	500.464	1.596	40	5		KDBBRN
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)c1	ZINC000138901754	571452431	/nfs/dbraw/zinc/45/24/31/571452431.db2.gz	YKTWEWFOLSBSSF-HNNXBMFYSA-N	0	0	500.464	1.596	40	5		KDBBRN
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1	ZINC000138903201	571452450	/nfs/dbraw/zinc/45/24/50/571452450.db2.gz	CHZIDIILYMCAHA-CYBMUJFWSA-N	0	0	501.408	1.187	40	5		KDBBRN
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1	ZINC000138903314	571452390	/nfs/dbraw/zinc/45/23/90/571452390.db2.gz	CHZIDIILYMCAHA-ZDUSSCGKSA-N	0	0	501.408	1.187	40	5		KDBBRN
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000140024771	571454440	/nfs/dbraw/zinc/45/44/40/571454440.db2.gz	UHIPYDNGQFUQLK-UHFFFAOYSA-N	0	0	530.581	1.703	40	5		KDBBRN
COC(=O)CCC(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	ZINC000150340923	571457968	/nfs/dbraw/zinc/45/79/68/571457968.db2.gz	SQLZGLCGJCBICK-RONPGKLQSA-N	0	0	752.826	1.603	40	5		KDBBRN
Cc1ccc(C(=O)COC(=O)Cn2c(=O)c3cc4c(cc3c2=O)c(=O)n(CC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c4=O)cc1[N+](=O)[O-]	ZINC000150409826	571482293	/nfs/dbraw/zinc/48/22/93/571482293.db2.gz	GDIJDRCFNSPNQW-UHFFFAOYSA-N	0	0	686.542	1.198	40	5		KDBBRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12	ZINC000150481421	571512641	/nfs/dbraw/zinc/51/26/41/571512641.db2.gz	NFGMWAKGHQALBE-KVGGNSOTSA-N	0	0	734.766	1.921	40	5		KDBBRN
O=C(c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)N1CCOCC1)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCOCC1	ZINC000195812610	1066351797	/nfs/dbraw/zinc/35/17/97/1066351797.db2.gz	YPGXDWHCJULMPZ-UHFFFAOYSA-N	0	0	718.556	1.732	40	5		KDBBRN
COC(=O)CN(CC(=O)OC)c1ccccc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)OC)CC(=O)OC	ZINC000201352980	571569278	/nfs/dbraw/zinc/56/92/78/571569278.db2.gz	SKSQLUXELUIUKW-UHFFFAOYSA-N	0	0	577.543	1.357	40	5		KDBBRN
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000215958152	571589388	/nfs/dbraw/zinc/58/93/88/571589388.db2.gz	BLEKIEDNDFKVNK-UHFFFAOYSA-N	0	0	542.592	1.801	40	5		KDBBRN
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222805215	571400073	/nfs/dbraw/zinc/40/00/73/571400073.db2.gz	ONTSCFFIGOWRTG-OAHLLOKOSA-N	0	0	508.553	1.541	40	5		KDBBRN
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222805293	571400133	/nfs/dbraw/zinc/40/01/33/571400133.db2.gz	ONTSCFFIGOWRTG-HNNXBMFYSA-N	0	0	508.553	1.541	40	5		KDBBRN
COC(=O)CSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1	ZINC000222817799	571401819	/nfs/dbraw/zinc/40/18/19/571401819.db2.gz	TUTHEUPOZIJKGP-UHFFFAOYSA-N	0	0	519.583	1.905	40	5		KDBBRN
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222851912	571405651	/nfs/dbraw/zinc/40/56/51/571405651.db2.gz	AZFIDAINELADHE-OAHLLOKOSA-N	0	0	508.553	1.541	40	5		KDBBRN
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222851970	571405710	/nfs/dbraw/zinc/40/57/10/571405710.db2.gz	AZFIDAINELADHE-HNNXBMFYSA-N	0	0	508.553	1.541	40	5		KDBBRN
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000223398087	571471312	/nfs/dbraw/zinc/47/13/12/571471312.db2.gz	OMDXBJNUABCCTN-IBGZPJMESA-N	0	0	522.580	1.931	40	5		KDBBRN
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000223398147	571471411	/nfs/dbraw/zinc/47/14/11/571471411.db2.gz	OMDXBJNUABCCTN-LJQANCHMSA-N	0	0	522.580	1.931	40	5		KDBBRN
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000223441293	571477085	/nfs/dbraw/zinc/47/70/85/571477085.db2.gz	MKSULCQIBFCTGT-IBGZPJMESA-N	0	0	522.580	1.931	40	5		KDBBRN
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000223441345	571477091	/nfs/dbraw/zinc/47/70/91/571477091.db2.gz	MKSULCQIBFCTGT-LJQANCHMSA-N	0	0	522.580	1.931	40	5		KDBBRN
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000223484264	571484850	/nfs/dbraw/zinc/48/48/50/571484850.db2.gz	YEUCKVLYDXBTTJ-IBGZPJMESA-N	0	0	506.581	1.965	40	5		KDBBRN
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000223484317	571484900	/nfs/dbraw/zinc/48/49/00/571484900.db2.gz	YEUCKVLYDXBTTJ-LJQANCHMSA-N	0	0	506.581	1.965	40	5		KDBBRN
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000223990142	571590329	/nfs/dbraw/zinc/59/03/29/571590329.db2.gz	GRVHOAOXZNUWDP-MRXNPFEDSA-N	0	0	522.580	1.931	40	5		KDBBRN
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000223990197	571590226	/nfs/dbraw/zinc/59/02/26/571590226.db2.gz	GRVHOAOXZNUWDP-INIZCTEOSA-N	0	0	522.580	1.931	40	5		KDBBRN
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000224032121	571598613	/nfs/dbraw/zinc/59/86/13/571598613.db2.gz	RIYHUQXSUDNNMM-MRXNPFEDSA-N	0	0	522.580	1.931	40	5		KDBBRN
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000224032174	571598783	/nfs/dbraw/zinc/59/87/83/571598783.db2.gz	RIYHUQXSUDNNMM-INIZCTEOSA-N	0	0	522.580	1.931	40	5		KDBBRN
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000224074613	571606741	/nfs/dbraw/zinc/60/67/41/571606741.db2.gz	SMIKQFDJLQFEEL-QGZVFWFLSA-N	0	0	506.581	1.965	40	5		KDBBRN
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000224074663	571606743	/nfs/dbraw/zinc/60/67/43/571606743.db2.gz	SMIKQFDJLQFEEL-KRWDZBQOSA-N	0	0	506.581	1.965	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	ZINC000224225195	571501103	/nfs/dbraw/zinc/50/11/03/571501103.db2.gz	SMLDFCPIXYSMRI-UHFFFAOYSA-N	0	0	514.582	1.115	40	5		KDBBRN
Cc1c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-]	ZINC000224252308	571506870	/nfs/dbraw/zinc/50/68/70/571506870.db2.gz	WPTWTUNHBUAMLZ-UHFFFAOYSA-N	0	0	514.582	1.115	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	ZINC000224253927	571507159	/nfs/dbraw/zinc/50/71/59/571507159.db2.gz	IURUXVDPOZXZTQ-INIZCTEOSA-N	0	0	528.609	1.503	40	5		KDBBRN
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000224254009	571507146	/nfs/dbraw/zinc/50/71/46/571507146.db2.gz	BONGGLVWCOHDJP-HNNXBMFYSA-N	0	0	514.582	1.195	40	5		KDBBRN
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000224254070	571507399	/nfs/dbraw/zinc/50/73/99/571507399.db2.gz	BONGGLVWCOHDJP-OAHLLOKOSA-N	0	0	514.582	1.195	40	5		KDBBRN
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000224257120	571507784	/nfs/dbraw/zinc/50/77/84/571507784.db2.gz	BQZJMTWQDRHJRB-FQEVSTJZSA-N	0	0	528.609	1.585	40	5		KDBBRN
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000224257182	571507769	/nfs/dbraw/zinc/50/77/69/571507769.db2.gz	BQZJMTWQDRHJRB-HXUWFJFHSA-N	0	0	528.609	1.585	40	5		KDBBRN
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000224257268	571508037	/nfs/dbraw/zinc/50/80/37/571508037.db2.gz	FNURDWWZNZUFBN-FQEVSTJZSA-N	0	0	542.636	1.893	40	5		KDBBRN
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000224257321	571508031	/nfs/dbraw/zinc/50/80/31/571508031.db2.gz	FNURDWWZNZUFBN-HXUWFJFHSA-N	0	0	542.636	1.893	40	5		KDBBRN
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000224257403	571508016	/nfs/dbraw/zinc/50/80/16/571508016.db2.gz	UFAMFTLLPXREID-IBGZPJMESA-N	0	0	558.635	1.594	40	5		KDBBRN
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000224257455	571508025	/nfs/dbraw/zinc/50/80/25/571508025.db2.gz	UFAMFTLLPXREID-LJQANCHMSA-N	0	0	558.635	1.594	40	5		KDBBRN
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	ZINC000224259495	571508490	/nfs/dbraw/zinc/50/84/90/571508490.db2.gz	IJFOUFYZJMVDQH-UHFFFAOYSA-N	0	0	528.609	1.587	40	5		KDBBRN
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	ZINC000224259576	571508502	/nfs/dbraw/zinc/50/85/02/571508502.db2.gz	DXHNIIMSTSPSBS-UHFFFAOYSA-N	0	0	558.635	1.595	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	ZINC000224259655	571508442	/nfs/dbraw/zinc/50/84/42/571508442.db2.gz	QCSGOVMFLVISIS-UHFFFAOYSA-N	0	0	542.636	1.895	40	5		KDBBRN
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000224293912	571515454	/nfs/dbraw/zinc/51/54/54/571515454.db2.gz	HNRXRDMUWNCMMP-UHFFFAOYSA-N	0	0	526.593	1.341	40	5		KDBBRN
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	ZINC000224297379	571516195	/nfs/dbraw/zinc/51/61/95/571516195.db2.gz	AWPDPQMEYNZFOV-UHFFFAOYSA-N	0	0	556.619	1.349	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	ZINC000224304847	571518003	/nfs/dbraw/zinc/51/80/03/571518003.db2.gz	JHDIQUFRZRTBIU-UHFFFAOYSA-N	0	0	540.620	1.649	40	5		KDBBRN
Cc1c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-]	ZINC000224331254	571523324	/nfs/dbraw/zinc/52/33/24/571523324.db2.gz	DANINWGROMVUDQ-UHFFFAOYSA-N	0	0	540.620	1.649	40	5		KDBBRN
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000224332886	571523802	/nfs/dbraw/zinc/52/38/02/571523802.db2.gz	AOXLSOHBKGLTSH-KRWDZBQOSA-N	0	0	540.620	1.729	40	5		KDBBRN
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000224332938	571523847	/nfs/dbraw/zinc/52/38/47/571523847.db2.gz	AOXLSOHBKGLTSH-QGZVFWFLSA-N	0	0	540.620	1.729	40	5		KDBBRN
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000224371122	571532050	/nfs/dbraw/zinc/53/20/50/571532050.db2.gz	HGCZQWPCMXNFMZ-UHFFFAOYSA-N	0	0	540.620	1.731	40	5		KDBBRN
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	ZINC000224374633	571532856	/nfs/dbraw/zinc/53/28/56/571532856.db2.gz	QXEHEQPWFAROCJ-UHFFFAOYSA-N	0	0	570.646	1.739	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	ZINC000224484563	571556985	/nfs/dbraw/zinc/55/69/85/571556985.db2.gz	KAZJBFVEPLFIRA-SFHVURJKSA-N	0	0	570.646	1.274	40	5		KDBBRN
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000224486852	571557630	/nfs/dbraw/zinc/55/76/30/571557630.db2.gz	JZFCCBHEMUVGEW-QFIPXVFZSA-N	0	0	570.646	1.356	40	5		KDBBRN
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000224486908	571557878	/nfs/dbraw/zinc/55/78/78/571557878.db2.gz	JZFCCBHEMUVGEW-JOCHJYFZSA-N	0	0	570.646	1.356	40	5		KDBBRN
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000224486983	571557822	/nfs/dbraw/zinc/55/78/22/571557822.db2.gz	NWNNAYCPCFAINP-QFIPXVFZSA-N	0	0	584.673	1.664	40	5		KDBBRN
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000224487030	571557898	/nfs/dbraw/zinc/55/78/98/571557898.db2.gz	NWNNAYCPCFAINP-JOCHJYFZSA-N	0	0	584.673	1.664	40	5		KDBBRN
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000224487100	571557841	/nfs/dbraw/zinc/55/78/41/571557841.db2.gz	FVCXWBJDHFVAOB-NRFANRHFSA-N	0	0	600.672	1.364	40	5		KDBBRN
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000224487151	571557882	/nfs/dbraw/zinc/55/78/82/571557882.db2.gz	FVCXWBJDHFVAOB-OAQYLSRUSA-N	0	0	600.672	1.364	40	5		KDBBRN
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000224488219	571558114	/nfs/dbraw/zinc/55/81/14/571558114.db2.gz	RIYITIFKQDWSBO-UHFFFAOYSA-N	0	0	570.646	1.357	40	5		KDBBRN
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	ZINC000224488295	571558077	/nfs/dbraw/zinc/55/80/77/571558077.db2.gz	YRFZOKBPKORDHJ-UHFFFAOYSA-N	0	0	600.672	1.366	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	ZINC000224488359	571558138	/nfs/dbraw/zinc/55/81/38/571558138.db2.gz	NSMMGTLZXPCASW-UHFFFAOYSA-N	0	0	584.673	1.666	40	5		KDBBRN
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000225589664	571946447	/nfs/dbraw/zinc/94/64/47/571946447.db2.gz	QNHJBJQEXQJOFV-NSHDSACASA-N	0	0	519.583	1.903	40	5		KDBBRN
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000225589689	571946242	/nfs/dbraw/zinc/94/62/42/571946242.db2.gz	QNHJBJQEXQJOFV-LLVKDONJSA-N	0	0	519.583	1.903	40	5		KDBBRN
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)[C@H]1O	ZINC000245240371	562881526	/nfs/dbraw/zinc/88/15/26/562881526.db2.gz	PONPPNYZKHNPKZ-ARWHJHIHSA-N	0	0	640.594	1.370	40	5		KDBBRN
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C)O[C@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)[C@H]1O	ZINC000245240373	562881525	/nfs/dbraw/zinc/88/15/25/562881525.db2.gz	PONPPNYZKHNPKZ-SALTZTTHSA-N	0	0	640.594	1.370	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	ZINC000260888170	571800670	/nfs/dbraw/zinc/80/06/70/571800670.db2.gz	IURUXVDPOZXZTQ-MRXNPFEDSA-N	0	0	528.609	1.503	40	5		KDBBRN
Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	ZINC000260888226	571800674	/nfs/dbraw/zinc/80/06/74/571800674.db2.gz	KAZJBFVEPLFIRA-GOSISDBHSA-N	0	0	570.646	1.274	40	5		KDBBRN
Cn1c2cc(NC(=O)CSc3nnc(CN4CCOCC4)n3-c3ccccc3)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408542321	572210015	/nfs/dbraw/zinc/21/00/15/572210015.db2.gz	INDGRJJBEIHSOY-UHFFFAOYSA-N	0	0	538.590	1.929	40	5		KDBBRN
Cn1c2cc(NC(=O)CSc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408543544	572213387	/nfs/dbraw/zinc/21/33/87/572213387.db2.gz	PUKGNQZCHXMRTK-UHFFFAOYSA-N	0	0	551.589	1.703	40	5		KDBBRN
COC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)sc2c1CCN(C)C2	ZINC000408605661	572274548	/nfs/dbraw/zinc/27/45/48/572274548.db2.gz	JTNRNYOQBQSFJR-UHFFFAOYSA-N	0	0	512.566	1.844	40	5		KDBBRN
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	ZINC000408623091	572282523	/nfs/dbraw/zinc/28/25/23/572282523.db2.gz	CUNAPUJXGFLSGY-INIZCTEOSA-N	0	0	506.537	1.917	40	5		KDBBRN
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O	ZINC000408623094	572282507	/nfs/dbraw/zinc/28/25/07/572282507.db2.gz	CUNAPUJXGFLSGY-MRXNPFEDSA-N	0	0	506.537	1.917	40	5		KDBBRN
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1	ZINC000408654112	572304876	/nfs/dbraw/zinc/30/48/76/572304876.db2.gz	JNWMYUWURQIURP-KRWDZBQOSA-N	0	0	512.475	1.837	40	5		KDBBRN
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1	ZINC000408654113	572304843	/nfs/dbraw/zinc/30/48/43/572304843.db2.gz	JNWMYUWURQIURP-QGZVFWFLSA-N	0	0	512.475	1.837	40	5		KDBBRN
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1OC	ZINC000408654557	572305152	/nfs/dbraw/zinc/30/51/52/572305152.db2.gz	KGKSNJNSLMSUCB-HNNXBMFYSA-N	0	0	500.464	1.596	40	5		KDBBRN
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1OC	ZINC000408654559	572305156	/nfs/dbraw/zinc/30/51/56/572305156.db2.gz	KGKSNJNSLMSUCB-OAHLLOKOSA-N	0	0	500.464	1.596	40	5		KDBBRN
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)c1	ZINC000408656613	572306125	/nfs/dbraw/zinc/30/61/25/572306125.db2.gz	NNFWZVSKFALWHB-CYBMUJFWSA-N	0	0	516.463	1.296	40	5		KDBBRN
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)c1	ZINC000408656615	572306117	/nfs/dbraw/zinc/30/61/17/572306117.db2.gz	NNFWZVSKFALWHB-ZDUSSCGKSA-N	0	0	516.463	1.296	40	5		KDBBRN
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)c1	ZINC000408664236	572310676	/nfs/dbraw/zinc/31/06/76/572310676.db2.gz	YWCKZEFOSHCYRR-AWEZNQCLSA-N	0	0	516.463	1.296	40	5		KDBBRN
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)c1	ZINC000408664237	572310635	/nfs/dbraw/zinc/31/06/35/572310635.db2.gz	YWCKZEFOSHCYRR-CQSZACIVSA-N	0	0	516.463	1.296	40	5		KDBBRN
COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	ZINC000409027464	1066401492	/nfs/dbraw/zinc/40/14/92/1066401492.db2.gz	CTBWSACFLAJMBE-UHFFFAOYSA-N	0	0	506.537	1.531	40	5		KDBBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000409078543	1066401926	/nfs/dbraw/zinc/40/19/26/1066401926.db2.gz	IPIWSYWGYXVJCN-VLOXRPPESA-N	0	0	533.566	1.897	40	5		KDBBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000409078546	1066401867	/nfs/dbraw/zinc/40/18/67/1066401867.db2.gz	IPIWSYWGYXVJCN-WLJFKGHSSA-N	0	0	533.566	1.897	40	5		KDBBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000409089789	1066401731	/nfs/dbraw/zinc/40/17/31/1066401731.db2.gz	KFZRSWUPCFIJMV-AFHVAHMMSA-N	0	0	533.566	1.897	40	5		KDBBRN
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