smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000831280 193920809 /nfs/dbraw/zinc/92/08/09/193920809.db2.gz JUZVWMGUPMDDSL-SQWSFHKJSA-N 0 0 465.487 2.325 50 5 JEBARN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)CCO)cc1 ZINC000003044913 194216230 /nfs/dbraw/zinc/21/62/30/194216230.db2.gz SIKDGDDWECMNFT-UHFFFAOYSA-N 0 0 471.403 2.223 50 5 JEBARN Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(C)c1[N+](=O)[O-] ZINC000003409396 194315073 /nfs/dbraw/zinc/31/50/73/194315073.db2.gz PIQHLMPJUJOUCW-UHFFFAOYSA-N 0 0 476.342 2.248 50 5 JEBARN CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)OCn1nnc2ccccc2c1=O ZINC000003431305 194322322 /nfs/dbraw/zinc/32/23/22/194322322.db2.gz MUROXRUPWDNIEJ-KRWDZBQOSA-N 0 0 459.846 2.308 50 5 JEBARN C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s1)CS2 ZINC000003439012 194324834 /nfs/dbraw/zinc/32/48/34/194324834.db2.gz YQIVMNLGKDPUMF-SJCJKPOMSA-N 0 0 468.538 2.277 50 5 JEBARN Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000003485166 194332073 /nfs/dbraw/zinc/33/20/73/194332073.db2.gz UUYDPJFFRNVFRW-UHFFFAOYSA-N 0 0 455.876 2.407 50 5 JEBARN O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000009382490 194730454 /nfs/dbraw/zinc/73/04/54/194730454.db2.gz MTQGRLTYVKJDHQ-UHFFFAOYSA-N 0 0 497.468 2.013 50 5 JEBARN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])Nc1ccc2c(c1)CCC2 ZINC000009630879 194828015 /nfs/dbraw/zinc/82/80/15/194828015.db2.gz ZMIRGRPALZUUOU-UHFFFAOYSA-N 0 0 461.496 2.122 50 5 JEBARN COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1N1CCOCC1 ZINC000009906144 195017788 /nfs/dbraw/zinc/01/77/88/195017788.db2.gz WCZUZUGYZOXFQQ-UHFFFAOYSA-N 0 0 470.482 2.307 50 5 JEBARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009885643 195014883 /nfs/dbraw/zinc/01/48/83/195014883.db2.gz OQVLGVCOOCBWNP-LZCJLJQNSA-N 0 0 463.443 2.009 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012648187 195074671 /nfs/dbraw/zinc/07/46/71/195074671.db2.gz KGXIIOSZVMBEHT-OAHLLOKOSA-N 0 0 480.518 2.466 50 5 JEBARN C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012805500 195141227 /nfs/dbraw/zinc/14/12/27/195141227.db2.gz BQNSNAZQCKGOJH-KBPBESRZSA-N 0 0 455.423 2.289 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3Cc4cc(Cl)ccc4O3)CC2)cc1[N+](=O)[O-] ZINC000012856090 195157567 /nfs/dbraw/zinc/15/75/67/195157567.db2.gz PBNCUTODTKXQPS-LJQANCHMSA-N 0 0 481.914 2.093 50 5 JEBARN C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000012878047 195167043 /nfs/dbraw/zinc/16/70/43/195167043.db2.gz UUTUJTKEDZIAQD-KBPBESRZSA-N 0 0 455.423 2.289 50 5 JEBARN O=C1CN(CCN2CCOCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000020610242 195183233 /nfs/dbraw/zinc/18/32/33/195183233.db2.gz GSTDEDRWMOUOQO-DHLKQENFSA-N 0 0 489.532 2.093 50 5 biogenic JEBARN Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1[C@@H]1Nc2ccccc2-n2cc3c(c21)n(C)c(=O)n(C)c3=O ZINC000021524969 195304675 /nfs/dbraw/zinc/30/46/75/195304675.db2.gz IKIPEIXCXCRNAW-HNNXBMFYSA-N 0 0 463.498 2.482 50 5 JEBARN Cn1nc(C(=O)NCc2ccco2)cc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096279379 130023132 /nfs/dbraw/zinc/02/31/32/130023132.db2.gz KLQYYQXKXKVUGL-UHFFFAOYSA-N 0 0 461.456 2.084 50 5 JEBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1C(C)(C)C ZINC000096291793 130043235 /nfs/dbraw/zinc/04/32/35/130043235.db2.gz MGWCRSRWKOPLHF-UHFFFAOYSA-N 0 0 495.558 2.464 50 5 JEBARN CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004535862 519384713 /nfs/dbraw/zinc/38/47/13/519384713.db2.gz IHRYETONKBXGOF-FQEVSTJZSA-N 0 0 499.524 2.107 50 5 JEBARN CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OCC ZINC000027091274 521055895 /nfs/dbraw/zinc/05/58/95/521055895.db2.gz AQGDSPADZKMXFM-UHFFFAOYSA-N 0 0 484.465 2.085 50 5 JEBARN CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)[nH]c1=O ZINC000014624416 521368553 /nfs/dbraw/zinc/36/85/53/521368553.db2.gz VWWFPNNFNNZISP-UHFFFAOYSA-N 0 0 471.470 2.380 50 5 JEBARN CCCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000012507638 521636728 /nfs/dbraw/zinc/63/67/28/521636728.db2.gz QEMZVEBVFNBQJI-UHFFFAOYSA-N 0 0 462.532 2.237 50 5 JEBARN CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000017316150 521668077 /nfs/dbraw/zinc/66/80/77/521668077.db2.gz JUOHYYXROUBDBJ-SFHVURJKSA-N 0 0 452.514 2.467 50 5 JEBARN CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000017316147 521668253 /nfs/dbraw/zinc/66/82/53/521668253.db2.gz JUOHYYXROUBDBJ-GOSISDBHSA-N 0 0 452.514 2.467 50 5 JEBARN COc1cc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC ZINC000016749702 522340268 /nfs/dbraw/zinc/34/02/68/522340268.db2.gz YNQIIAFGFQSHBG-QGZVFWFLSA-N 0 0 464.496 2.450 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000016700486 522873417 /nfs/dbraw/zinc/87/34/17/522873417.db2.gz BYXOIAUUFBSDGG-YWFITGJYSA-N 0 0 465.487 2.325 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000016790815 522874018 /nfs/dbraw/zinc/87/40/18/522874018.db2.gz RRZUJRQVBIAMOF-YWFITGJYSA-N 0 0 465.487 2.325 50 5 JEBARN COC(=O)[C@@H](Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=O)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000008653657 523597254 /nfs/dbraw/zinc/59/72/54/523597254.db2.gz JMVAKDKBTGCEPQ-NSHDSACASA-N 0 0 458.814 2.024 50 5 JEBARN COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N2CCOCC2)cc1 ZINC000013633005 523618886 /nfs/dbraw/zinc/61/88/86/523618886.db2.gz FVFHNMYYVBYCKP-PDGQHHTCSA-N 0 0 471.466 2.250 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccc(Cl)cc4C3)CC2)cc1[N+](=O)[O-] ZINC000016061440 525035390 /nfs/dbraw/zinc/03/53/90/525035390.db2.gz OJVYKXQGSQTWEC-OAHLLOKOSA-N 0 0 495.941 2.341 50 5 JEBARN CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000002835066 525129403 /nfs/dbraw/zinc/12/94/03/525129403.db2.gz XNIRTEDEKFQPTK-INIZCTEOSA-N 0 0 480.882 2.391 50 5 JEBARN CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc([N+](=O)[O-])cc1Cl)N1C(=O)c2ccccc2C1=O ZINC000016447518 525130227 /nfs/dbraw/zinc/13/02/27/525130227.db2.gz VEQFRBMRKGRCEY-KRWDZBQOSA-N 0 0 480.882 2.391 50 5 JEBARN CS(=O)(=O)CC[C@H](C(=O)OCc1ccc([N+](=O)[O-])cc1Cl)N1C(=O)c2ccccc2C1=O ZINC000016447520 525132813 /nfs/dbraw/zinc/13/28/13/525132813.db2.gz VEQFRBMRKGRCEY-QGZVFWFLSA-N 0 0 480.882 2.391 50 5 JEBARN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 ZINC000012444344 525248653 /nfs/dbraw/zinc/24/86/53/525248653.db2.gz ZODCJMLWQFGITB-UHFFFAOYSA-N 0 0 464.373 2.496 50 5 JEBARN CSCC[C@@H]1NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O ZINC000016694776 525557544 /nfs/dbraw/zinc/55/75/44/525557544.db2.gz ZEDTUGLOMOBNDP-ZDUSSCGKSA-N 0 0 461.466 2.367 50 5 JEBARN CSCC[C@H]1NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O ZINC000016694777 525597620 /nfs/dbraw/zinc/59/76/20/525597620.db2.gz ZEDTUGLOMOBNDP-CYBMUJFWSA-N 0 0 461.466 2.367 50 5 JEBARN Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3C3CCCCC3)c(=O)n2c1 ZINC000016750285 526256190 /nfs/dbraw/zinc/25/61/90/526256190.db2.gz FMITZAHMHCAYEG-UHFFFAOYSA-N 0 0 464.570 2.004 50 5 JEBARN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000024321113 526693161 /nfs/dbraw/zinc/69/31/61/526693161.db2.gz SRBVKFQEAHSTDJ-UHFFFAOYSA-N 0 0 474.539 2.146 50 5 JEBARN O=C(c1n[nH]c2ccc([N+](=O)[O-])cc21)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000012525640 526913859 /nfs/dbraw/zinc/91/38/59/526913859.db2.gz TZYLYIPTDUVQRE-UHFFFAOYSA-N 0 0 494.327 2.380 50 5 JEBARN O=C(c1n[nH]c2ccc([N+](=O)[O-])cc21)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000012525641 526914431 /nfs/dbraw/zinc/91/44/31/526914431.db2.gz VYZXXGMHXGTWEC-UHFFFAOYSA-N 0 0 494.327 2.380 50 5 JEBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCc1ccc(Cn2cccn2)cc1 ZINC000012523059 527340133 /nfs/dbraw/zinc/34/01/33/527340133.db2.gz OIFSINGPTDSMJO-UHFFFAOYSA-N 0 0 457.512 2.473 50 5 JEBARN O=C(NCCCN1CCOCC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000016400976 527671694 /nfs/dbraw/zinc/67/16/94/527671694.db2.gz RONNUOTZTBFVAW-UHFFFAOYSA-N 0 0 457.443 2.207 50 5 JEBARN COc1ccc(-n2nc(C(N)=O)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)cc1 ZINC000096279257 536558308 /nfs/dbraw/zinc/55/83/08/536558308.db2.gz WXHXWHZAEALDLY-UHFFFAOYSA-N 0 0 487.494 2.429 50 5 JEBARN Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCN3CCOCC3)c2=N)cc1 ZINC000002407942 554190014 /nfs/dbraw/zinc/19/00/14/554190014.db2.gz DLAJSEWWDJDAMX-UHFFFAOYSA-N 0 0 486.576 2.008 50 5 JEBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1cccc(OC)c1OC ZINC000002494515 554227894 /nfs/dbraw/zinc/22/78/94/554227894.db2.gz WTKAAFFJQUREHJ-QLYXXIJNSA-N 0 0 462.462 2.121 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000006237832 554520336 /nfs/dbraw/zinc/52/03/36/554520336.db2.gz TUSFROGZHXUHFE-OXRZLYTFSA-N 0 0 453.451 2.456 50 5 JEBARN O=[N+]([O-])c1ccccc1[C@H](O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000009097301 554896095 /nfs/dbraw/zinc/89/60/95/554896095.db2.gz HFNUXPHLBGMKQU-NRFANRHFSA-N 0 0 462.528 2.319 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000009167251 554951759 /nfs/dbraw/zinc/95/17/59/554951759.db2.gz BTIHQHWGAFWJGS-SRKIZSPNSA-N 0 0 493.497 2.242 50 5 JEBARN O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1 ZINC000009381061 555143517 /nfs/dbraw/zinc/14/35/17/555143517.db2.gz UTVGQHGDUWXHBM-UHFFFAOYSA-N 0 0 490.563 2.361 50 5 JEBARN O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1 ZINC000009381107 555143568 /nfs/dbraw/zinc/14/35/68/555143568.db2.gz AVXQDDQJRSGSPG-UHFFFAOYSA-N 0 0 490.563 2.361 50 5 JEBARN O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000009441273 555212147 /nfs/dbraw/zinc/21/21/47/555212147.db2.gz WVMYFBRRBBYBMP-UHFFFAOYSA-N 0 0 459.436 2.462 50 5 JEBARN CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] ZINC000009493616 555275946 /nfs/dbraw/zinc/27/59/46/555275946.db2.gz AUCJYDYWSQAKEQ-UHFFFAOYSA-N 0 0 491.309 2.404 50 5 JEBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1 ZINC000009511195 555300869 /nfs/dbraw/zinc/30/08/69/555300869.db2.gz AJBHFMHYLHGOIX-ZDUSSCGKSA-N 0 0 485.565 2.313 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000009634518 555339642 /nfs/dbraw/zinc/33/96/42/555339642.db2.gz IBQLYDLTDXVFHB-UHFFFAOYSA-N 0 0 495.510 2.438 50 5 JEBARN 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Cc1cc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c([N+](=O)[O-])cc1C ZINC000014358642 555797880 /nfs/dbraw/zinc/79/78/80/555797880.db2.gz HJIPTWIEQAVRGX-ORAYPTAESA-N 0 0 499.929 2.075 50 5 JEBARN CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020531914 555799559 /nfs/dbraw/zinc/79/95/59/555799559.db2.gz ABUUAULTCWLTJE-UHFFFAOYSA-N 0 0 472.498 2.108 50 5 biogenic JEBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000011690912 555800401 /nfs/dbraw/zinc/80/04/01/555800401.db2.gz PXLJTOKGKQZFGO-QQTULTPQSA-N 0 0 461.434 2.321 50 5 JEBARN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])cc2)CC1 ZINC000011853072 555836365 /nfs/dbraw/zinc/83/63/65/555836365.db2.gz FKKBLBBLPHBQDM-UHFFFAOYSA-N 0 0 492.510 2.319 50 5 JEBARN O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000015048018 555866469 /nfs/dbraw/zinc/86/64/69/555866469.db2.gz OJLZKHBBJJUKTM-LJQANCHMSA-N 0 0 460.874 2.313 50 5 JEBARN CCN1C[C@H](CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])Oc2ccccc21 ZINC000015117392 555878595 /nfs/dbraw/zinc/87/85/95/555878595.db2.gz QXYJNYROHSBNCS-KRWDZBQOSA-N 0 0 476.555 2.339 50 5 JEBARN O=C(Cc1ccc(F)cc1)NCCn1ncc2c1ncn(Cc1ccc([N+](=O)[O-])cc1)c2=O ZINC000012072031 555901811 /nfs/dbraw/zinc/90/18/11/555901811.db2.gz XTRNOJGARUBYPL-UHFFFAOYSA-N 0 0 450.430 2.048 50 5 JEBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000015385362 555901913 /nfs/dbraw/zinc/90/19/13/555901913.db2.gz KVQCLEQXBYWGTG-UHFFFAOYSA-N 0 0 462.503 2.481 50 5 JEBARN O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015604254 555918100 /nfs/dbraw/zinc/91/81/00/555918100.db2.gz COYAMBLSOPBSHQ-GOSISDBHSA-N 0 0 451.888 2.085 50 5 JEBARN COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc1[N+](=O)[O-] ZINC000012379444 555967384 /nfs/dbraw/zinc/96/73/84/555967384.db2.gz SEMPXGZQRDPXSC-UHFFFAOYSA-N 0 0 457.512 2.399 50 5 JEBARN Cc1c(C(=O)NCCS(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cccc1[N+](=O)[O-] ZINC000015786546 556006122 /nfs/dbraw/zinc/00/61/22/556006122.db2.gz DSCIYKZCOKEWEO-UHFFFAOYSA-N 0 0 466.947 2.438 50 5 JEBARN CCOC(=O)N1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000015821854 556010170 /nfs/dbraw/zinc/01/01/70/556010170.db2.gz NQLLPQVMMPORKG-UHFFFAOYSA-N 0 0 476.511 2.091 50 5 JEBARN CCN(C(=O)[C@@H](C)OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012557711 556046117 /nfs/dbraw/zinc/04/61/17/556046117.db2.gz VZERCTGKJUIRSB-NVXWUHKLSA-N 0 0 467.544 2.166 50 5 JEBARN CCN(C(=O)[C@H](C)OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 ZINC000012557714 556046120 /nfs/dbraw/zinc/04/61/20/556046120.db2.gz VZERCTGKJUIRSB-RDJZCZTQSA-N 0 0 467.544 2.166 50 5 JEBARN O=C1CN(CCN2CCOCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000015956549 556088371 /nfs/dbraw/zinc/08/83/71/556088371.db2.gz FTHDVJZSIXPSSM-RDGATRHJSA-N 0 0 489.532 2.093 50 5 JEBARN O=C1CN(CCN2CCOCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000015956548 556088416 /nfs/dbraw/zinc/08/84/16/556088416.db2.gz FTHDVJZSIXPSSM-RCZVLFRGSA-N 0 0 489.532 2.093 50 5 JEBARN Cc1ccccc1CN1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000023847100 556092301 /nfs/dbraw/zinc/09/23/01/556092301.db2.gz AOMVZTPLZDCOBR-UHFFFAOYSA-N 0 0 482.537 2.241 50 5 JEBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016001074 556105952 /nfs/dbraw/zinc/10/59/52/556105952.db2.gz VQZWMAZCMCEOKZ-FAODYONGSA-N 0 0 466.425 2.174 50 5 JEBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016001393 556106404 /nfs/dbraw/zinc/10/64/04/556106404.db2.gz CYAYEQKWETZYTR-CMCWBKRRSA-N 0 0 462.462 2.343 50 5 JEBARN CC1CCN(S(=O)(=O)c2ccc(NCc3cccc(S(N)(=O)=O)c3)c([N+](=O)[O-])c2)CC1 ZINC000024658847 556144213 /nfs/dbraw/zinc/14/42/13/556144213.db2.gz BZCNCSVEGHIRST-UHFFFAOYSA-N 0 0 468.557 2.275 50 5 JEBARN O=C(CN1CCCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1)N1CCCC1 ZINC000024765250 556152865 /nfs/dbraw/zinc/15/28/65/556152865.db2.gz DQQNHBPAAJOTAW-UHFFFAOYSA-N 0 0 493.630 2.294 50 5 JEBARN Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)OC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000012948642 556159166 /nfs/dbraw/zinc/15/91/66/556159166.db2.gz GRWUODBFAUWREH-CQSZACIVSA-N 0 0 490.900 2.315 50 5 JEBARN C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012982763 556176110 /nfs/dbraw/zinc/17/61/10/556176110.db2.gz OGZDWHMDSGJBIN-MRXNPFEDSA-N 0 0 458.540 2.417 50 5 JEBARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccn(OCc3cccc([N+](=O)[O-])c3)c2=O)c1 ZINC000016917328 556180282 /nfs/dbraw/zinc/18/02/82/556180282.db2.gz RVEGCPBYGUBIII-UHFFFAOYSA-N 0 0 481.417 2.211 50 5 JEBARN O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013040915 556245094 /nfs/dbraw/zinc/24/50/94/556245094.db2.gz IBXBHJRBSSMDPK-UHFFFAOYSA-N 0 0 451.313 2.392 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3n[nH]c4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000018040660 556279058 /nfs/dbraw/zinc/27/90/58/556279058.db2.gz QJBHZZPKWYUBIB-UHFFFAOYSA-N 0 0 486.554 2.464 50 5 JEBARN C[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000019076911 556328208 /nfs/dbraw/zinc/32/82/08/556328208.db2.gz FFVKDPNVUPLVSA-VIFPVBQESA-N 0 0 499.914 2.102 50 5 JEBARN COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 ZINC000028467493 556334085 /nfs/dbraw/zinc/33/40/85/556334085.db2.gz HMZBLMDEIXOELW-WPNIOXTASA-N 0 0 485.543 2.395 50 5 JEBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000032138864 556432828 /nfs/dbraw/zinc/43/28/28/556432828.db2.gz LPOFZFHOQVUWMQ-ZZODWALSSA-N 0 0 499.501 2.317 50 5 JEBARN O=C(Nc1ccccc1-n1ncc2c1nc[nH]c2=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000032832923 556506772 /nfs/dbraw/zinc/50/67/72/556506772.db2.gz CHXOZRHMRXFYAP-UHFFFAOYSA-N 0 0 461.438 2.106 50 5 JEBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000032903060 556529747 /nfs/dbraw/zinc/52/97/47/556529747.db2.gz NRIOYVOMGHVLTD-OAQYLSRUSA-N 0 0 454.483 2.216 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000035168660 569677184 /nfs/dbraw/zinc/67/71/84/569677184.db2.gz FDQGQIQOOURLDD-MRCZTLKWSA-N 0 0 495.513 2.334 50 5 JEBARN CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286274 569683937 /nfs/dbraw/zinc/68/39/37/569683937.db2.gz KBQPSGKFNMTNMP-BEFAXECRSA-N 0 0 460.487 2.041 50 5 JEBARN COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@@]32C(=O)Nc3ccc(F)cc32)c(C)cc1[N+](=O)[O-] ZINC000035851757 569716540 /nfs/dbraw/zinc/71/65/40/569716540.db2.gz QJMTVDYYNXWLHH-RXYORGTDSA-N 0 0 480.452 2.482 50 5 JEBARN COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)NC(C)C)C[C@@H]23)c1 ZINC000035871046 569718551 /nfs/dbraw/zinc/71/85/51/569718551.db2.gz LDIDJMDMRMGROP-GMAHTHKFSA-N 0 0 481.553 2.430 50 5 JEBARN Cc1cccc(N2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3[N+](=O)[O-])CC2)c1C ZINC000089686584 569719528 /nfs/dbraw/zinc/71/95/28/569719528.db2.gz XZXDGHFEDJABRV-UHFFFAOYSA-N 0 0 473.599 2.474 50 5 JEBARN CCn1nc(C(=O)NC(C)C)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203530 569737571 /nfs/dbraw/zinc/73/75/71/569737571.db2.gz FOWLXVMAVWHBRE-UHFFFAOYSA-N 0 0 481.531 2.071 50 5 JEBARN CCn1nc(C(=O)NCCOC)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203563 569737572 /nfs/dbraw/zinc/73/75/72/569737572.db2.gz DNWSZHYKWFIWJW-UHFFFAOYSA-N 0 0 481.531 2.073 50 5 JEBARN Cn1nc(C(=O)NC[C@@H]2CCCO2)cc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000096203897 569737845 /nfs/dbraw/zinc/73/78/45/569737845.db2.gz WZPNMOOMBWLLSD-AWEZNQCLSA-N 0 0 481.531 2.106 50 5 JEBARN COCCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100872678 569773160 /nfs/dbraw/zinc/77/31/60/569773160.db2.gz ZEDYVTQNPATOCR-VXPUYCOJSA-N 0 0 464.525 2.249 50 5 JEBARN CCOC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100877699 569773994 /nfs/dbraw/zinc/77/39/94/569773994.db2.gz SAHZJDBCBQFSNU-UZYVYHOESA-N 0 0 498.926 2.216 50 5 JEBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCn3nc4n(c3=O)CCCC4)c([N+](=O)[O-])c2)C1 ZINC000040135293 569817224 /nfs/dbraw/zinc/81/72/24/569817224.db2.gz FQTAOVAUIUSDGK-IRXDYDNUSA-N 0 0 492.602 2.458 50 5 JEBARN CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@H]1C(=O)C(=O)NCc1ccc(Cl)cc1 ZINC000104161703 569842277 /nfs/dbraw/zinc/84/22/77/569842277.db2.gz FPUSANRTWOHGRU-MRXNPFEDSA-N 0 0 459.802 2.381 50 5 JEBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248119096 570074433 /nfs/dbraw/zinc/07/44/33/570074433.db2.gz CUMJHSMWEYUXTD-VUYBDXIFSA-N 0 0 478.461 2.043 50 5 JEBARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252673972 570093122 /nfs/dbraw/zinc/09/31/22/570093122.db2.gz RRZUJRQVBIAMOF-FQEVSTJZSA-N 0 0 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CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000009192021 194587287 /nfs/dbraw/zinc/58/72/87/194587287.db2.gz PWRDNWAOQUKFNL-UHFFFAOYSA-N 0 0 453.499 2.352 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F ZINC000009373389 194720889 /nfs/dbraw/zinc/72/08/89/194720889.db2.gz SPOAZNPCTZUBIR-GUYCJALGSA-N 0 0 495.485 2.466 50 5 JEBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccncc21 ZINC000012636049 195067693 /nfs/dbraw/zinc/06/76/93/195067693.db2.gz MAQFACAALCMMMI-UHFFFAOYSA-N 0 0 456.480 2.425 50 5 JEBARN C[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[C@@H]1C[N+](=O)[O-] ZINC000012795009 195135089 /nfs/dbraw/zinc/13/50/89/195135089.db2.gz XGOFFLUEGCVONF-QLFBSQMISA-N 0 0 491.488 2.046 50 5 JEBARN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)Nc2nc(CN3CCOCC3)nc3sc4c(c32)CCC4)cc1 ZINC000012806768 195142101 /nfs/dbraw/zinc/14/21/01/195142101.db2.gz DBCLMJUFYPRQPZ-DYESRHJHSA-N 0 0 485.566 2.427 50 5 JEBARN CCOC(=O)CN(Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020665067 195198060 /nfs/dbraw/zinc/19/80/60/195198060.db2.gz PYBXVQLFUDUIQC-UHFFFAOYSA-N 0 0 468.484 2.375 50 5 JEBARN CCOC(=O)c1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020665013 195198178 /nfs/dbraw/zinc/19/81/78/195198178.db2.gz UHNVVRDAIYZQCE-UHFFFAOYSA-N 0 0 477.539 2.295 50 5 JEBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000021101467 195276476 /nfs/dbraw/zinc/27/64/76/195276476.db2.gz OMRUMKWRASMLSI-AHIWAGSCSA-N 0 0 487.962 2.279 50 5 JEBARN Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000021203279 195291385 /nfs/dbraw/zinc/29/13/85/195291385.db2.gz OKQAGJOWMJAHMO-UHFFFAOYSA-N 0 0 455.496 2.236 50 5 JEBARN CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)N1CCCCCC1 ZINC000057748603 195359592 /nfs/dbraw/zinc/35/95/92/195359592.db2.gz VTGADFYNRPYJKB-HXUWFJFHSA-N 0 0 468.576 2.455 50 5 JEBARN CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1 ZINC000009971425 519897857 /nfs/dbraw/zinc/89/78/57/519897857.db2.gz FJNWWMXSMMKCDY-UHFFFAOYSA-N 0 0 465.484 2.339 50 5 JEBARN CCOC(=O)N1CCN(C(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)CC1 ZINC000008662244 520949340 /nfs/dbraw/zinc/94/93/40/520949340.db2.gz RTGOLQOWCGOTKR-MJGOQNOKSA-N 0 0 495.536 2.295 50 5 JEBARN CCOc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000025452257 521467016 /nfs/dbraw/zinc/46/70/16/521467016.db2.gz DDHFVLWSWUPJTR-UHFFFAOYSA-N 0 0 477.539 2.468 50 5 JEBARN CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(C)ncc3[N+](=O)[O-])n2C)cc1 ZINC000012411056 521498403 /nfs/dbraw/zinc/49/84/03/521498403.db2.gz AECNFOUEASFJOA-UHFFFAOYSA-N 0 0 459.488 2.184 50 5 JEBARN CN(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000016381756 522436748 /nfs/dbraw/zinc/43/67/48/522436748.db2.gz TVDLEUFSFXXHBH-UHFFFAOYSA-N 0 0 452.920 2.218 50 5 JEBARN CCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020215131 523191029 /nfs/dbraw/zinc/19/10/29/523191029.db2.gz RLXPNXDKKWRLAR-UHFFFAOYSA-N 0 0 486.554 2.294 50 5 JEBARN COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 ZINC000028467490 523968270 /nfs/dbraw/zinc/96/82/70/523968270.db2.gz HMZBLMDEIXOELW-XYSGSMRZSA-N 0 0 485.543 2.395 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000020281295 525468583 /nfs/dbraw/zinc/46/85/83/525468583.db2.gz DPZHOXBVVRRWCX-AWEZNQCLSA-N 0 0 463.497 2.400 50 5 JEBARN C[C@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014921740 526014814 /nfs/dbraw/zinc/01/48/14/526014814.db2.gz VRVJGKMWFGNZPV-OAHLLOKOSA-N 0 0 455.471 2.225 50 5 JEBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000019431097 526470112 /nfs/dbraw/zinc/47/01/12/526470112.db2.gz MMNOQARXBULODO-UHFFFAOYSA-N 0 0 486.456 2.314 50 5 JEBARN O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc(OC(F)F)cc1 ZINC000021849170 526780949 /nfs/dbraw/zinc/78/09/49/526780949.db2.gz FWPLWCKLFUSOLC-UHFFFAOYSA-N 0 0 470.454 2.141 50 5 JEBARN O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000019848475 527127713 /nfs/dbraw/zinc/12/77/13/527127713.db2.gz NKGDMGRGPZNKST-UHFFFAOYSA-N 0 0 494.529 2.351 50 5 JEBARN Nc1nnc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)s1 ZINC000002235755 527578047 /nfs/dbraw/zinc/57/80/47/527578047.db2.gz FTIQEFGOGHFDNJ-UHFFFAOYSA-N 0 0 458.528 2.049 50 5 JEBARN Cn1nnnc1Sc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1[N+](=O)[O-] ZINC000023957282 527660892 /nfs/dbraw/zinc/66/08/92/527660892.db2.gz XHNSFUOBHUEZBJ-GOSISDBHSA-N 0 0 487.517 2.212 50 5 JEBARN N=c1c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 ZINC000002424192 554200181 /nfs/dbraw/zinc/20/01/81/554200181.db2.gz YOSRZZMASJTRCO-UHFFFAOYSA-N 0 0 492.967 2.044 50 5 JEBARN Cc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCCN3CCOCC3)c2=N)cc1 ZINC000002427416 554202363 /nfs/dbraw/zinc/20/23/63/554202363.db2.gz DGNYYJQNUMWKDP-UHFFFAOYSA-N 0 0 486.576 2.089 50 5 JEBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002660151 554274078 /nfs/dbraw/zinc/27/40/78/554274078.db2.gz PLDOEFPOWMMXJH-UHFFFAOYSA-N 0 0 457.351 2.099 50 5 JEBARN COC(=O)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)cc1 ZINC000002681546 554282152 /nfs/dbraw/zinc/28/21/52/554282152.db2.gz CYLYJTYQEJSHLJ-JKALPCAWSA-N 0 0 493.497 2.103 50 5 JEBARN O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCN(c2ccccc2)CC1 ZINC000002786744 554344836 /nfs/dbraw/zinc/34/48/36/554344836.db2.gz YXWSHBVVAPJWCA-GOSISDBHSA-N 0 0 458.540 2.344 50 5 JEBARN COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)c1 ZINC000002837174 554370611 /nfs/dbraw/zinc/37/06/11/554370611.db2.gz XIDMFXQNYWLCJR-UHFFFAOYSA-N 0 0 456.484 2.393 50 5 JEBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008397759 554572637 /nfs/dbraw/zinc/57/26/37/554572637.db2.gz AMVUVURXYZECEP-IDQDRXHYSA-N 0 0 493.497 2.435 50 5 JEBARN CCN(c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1)S(C)(=O)=O ZINC000008756196 554658271 /nfs/dbraw/zinc/65/82/71/554658271.db2.gz UPAZBYUPHRBNQD-NRFANRHFSA-N 0 0 474.495 2.031 50 5 JEBARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])N1CCC(c2ccccc2)=N1 ZINC000008945721 554833479 /nfs/dbraw/zinc/83/34/79/554833479.db2.gz KGFXKWSQJWMMFD-UHFFFAOYSA-N 0 0 458.496 2.395 50 5 JEBARN COC(CN1CC(=O)N2[C@H](c3ccc([N+](=O)[O-])cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O)OC ZINC000008952490 554836241 /nfs/dbraw/zinc/83/62/41/554836241.db2.gz AWPUNSMXKSJZMR-WMZHIEFXSA-N 0 0 464.478 2.380 50 5 biogenic JEBARN Cn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@H]1COc2ccccc2O1 ZINC000009119996 554912267 /nfs/dbraw/zinc/91/22/67/554912267.db2.gz PBOUBROGFXCFTR-MRXNPFEDSA-N 0 0 455.452 2.285 50 5 JEBARN CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(=O)[nH]c1=O ZINC000009129165 554927082 /nfs/dbraw/zinc/92/70/82/554927082.db2.gz OJPKSOCHKLYKJT-UHFFFAOYSA-N 0 0 481.531 2.125 50 5 JEBARN CC(=O)OCCSc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1[N+](=O)[O-] ZINC000009233104 555005783 /nfs/dbraw/zinc/00/57/83/555005783.db2.gz LWLPKWCJEUNSDN-GZTJUZNOSA-N 0 0 495.535 2.145 50 5 JEBARN CCOC(=O)CSc1nnnn1-c1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000009331887 555101416 /nfs/dbraw/zinc/10/14/16/555101416.db2.gz MRXGYYIGNFGBNQ-UHFFFAOYSA-N 0 0 486.466 2.021 50 5 JEBARN O=C(NCCNc1ccccc1[N+](=O)[O-])N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009335833 555103507 /nfs/dbraw/zinc/10/35/07/555103507.db2.gz SMIPZTMWCVSVPC-UHFFFAOYSA-N 0 0 465.507 2.252 50 5 JEBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000009358677 555122710 /nfs/dbraw/zinc/12/27/10/555122710.db2.gz CYAYEQKWETZYTR-AZXNSQLWSA-N 0 0 462.462 2.343 50 5 JEBARN CC(=O)Oc1cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC(C)=O)c1OC(C)=O ZINC000009439451 555209440 /nfs/dbraw/zinc/20/94/40/555209440.db2.gz ROWLPHVLOPGQGQ-UHFFFAOYSA-N 0 0 459.363 2.410 50 5 JEBARN O=C(CCSc1ccccc1)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009468934 555249908 /nfs/dbraw/zinc/24/99/08/555249908.db2.gz HCZFSWJMZXRJBC-UHFFFAOYSA-N 0 0 473.507 2.413 50 5 JEBARN CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000009493994 555277281 /nfs/dbraw/zinc/27/72/81/555277281.db2.gz FTNOWFLQJXBXKP-UHFFFAOYSA-N 0 0 472.479 2.250 50 5 JEBARN Cn1c(=O)c2c(SCC(=O)NC3CCCCC3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O ZINC000009517610 555310420 /nfs/dbraw/zinc/31/04/20/555310420.db2.gz KSGZRXILJBILLN-UHFFFAOYSA-N 0 0 484.538 2.143 50 5 JEBARN Nc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 ZINC000009518060 555311953 /nfs/dbraw/zinc/31/19/53/555311953.db2.gz HQWJWNDTAXJDOL-UHFFFAOYSA-N 0 0 458.431 2.383 50 5 JEBARN Cn1nnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009544472 555335960 /nfs/dbraw/zinc/33/59/60/555335960.db2.gz QNFGNNXRIBSESW-UHFFFAOYSA-N 0 0 477.390 2.112 50 5 JEBARN COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000009545926 555339494 /nfs/dbraw/zinc/33/94/94/555339494.db2.gz GIRAPEYSVDSWBL-UHFFFAOYSA-N 0 0 473.463 2.217 50 5 JEBARN Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c(Cl)c1 ZINC000009634621 555339856 /nfs/dbraw/zinc/33/98/56/555339856.db2.gz SCCGURQXTZISRQ-UHFFFAOYSA-N 0 0 484.918 2.083 50 5 JEBARN C[C@@H](NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000009612461 555445557 /nfs/dbraw/zinc/44/55/57/555445557.db2.gz WBPGHRCCGFJHHM-LYTYMJBXSA-N 0 0 469.494 2.455 50 5 JEBARN Cn1nnnc1Sc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000009630791 555458790 /nfs/dbraw/zinc/45/87/90/555458790.db2.gz KYHIRIPMHKGSKR-UHFFFAOYSA-N 0 0 457.424 2.080 50 5 JEBARN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Br)cc1 ZINC000013856675 555635003 /nfs/dbraw/zinc/63/50/03/555635003.db2.gz KWJLOQVZVRFLPC-CQSZACIVSA-N 0 0 490.266 2.277 50 5 JEBARN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OCC(F)F)cc([N+](=O)[O-])c3)C2)cn1 ZINC000013960144 555663221 /nfs/dbraw/zinc/66/32/21/555663221.db2.gz ULNNTWRCWOXEDS-GFCCVEGCSA-N 0 0 473.458 2.012 50 5 JEBARN COc1cccc(-n2nnc3c2ncnc3N2CCN(C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000010256451 555663662 /nfs/dbraw/zinc/66/36/62/555663662.db2.gz CVFTULQGJTWAPF-YFHOEESVSA-N 0 0 486.492 2.489 50 5 JEBARN COc1cccc(-n2c(CN3CCN(c4ncccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000020155212 555675347 /nfs/dbraw/zinc/67/53/47/555675347.db2.gz NDLHMBHDIOWFDD-UHFFFAOYSA-N 0 0 473.493 2.415 50 5 JEBARN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000010342460 555694208 /nfs/dbraw/zinc/69/42/08/555694208.db2.gz LLSXXBNYTUUFAL-SFTDATJTSA-N 0 0 481.509 2.132 50 5 JEBARN CCOC(=O)Cc1csc(NC(=O)c2cccn(OCc3cccc([N+](=O)[O-])c3)c2=O)n1 ZINC000011024796 555754254 /nfs/dbraw/zinc/75/42/54/555754254.db2.gz SCPWNBNMFXHPQC-UHFFFAOYSA-N 0 0 458.452 2.200 50 5 JEBARN O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000011026209 555754545 /nfs/dbraw/zinc/75/45/45/555754545.db2.gz GMVCUDXEPAABIF-UHFFFAOYSA-N 0 0 483.886 2.065 50 5 JEBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000011035153 555755587 /nfs/dbraw/zinc/75/55/87/555755587.db2.gz JOEANDHKTNCWKB-UHFFFAOYSA-N 0 0 455.876 2.287 50 5 JEBARN COc1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])cc1OC ZINC000011449695 555781102 /nfs/dbraw/zinc/78/11/02/555781102.db2.gz LWCHRUYPRIAKMT-UHFFFAOYSA-N 0 0 455.514 2.257 50 5 JEBARN CCOC(=O)c1cnn(CCOC(=O)c2ccc([N+](=O)[O-])o2)c1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000020354901 555782154 /nfs/dbraw/zinc/78/21/54/555782154.db2.gz VKTAUJJMSONGRF-UHFFFAOYSA-N 0 0 477.342 2.172 50 5 JEBARN COc1ccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1[N+](=O)[O-] ZINC000011689623 555799423 /nfs/dbraw/zinc/79/94/23/555799423.db2.gz OZDHQIFMVKQBCB-UHFFFAOYSA-N 0 0 461.452 2.179 50 5 JEBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000011690897 555800392 /nfs/dbraw/zinc/80/03/92/555800392.db2.gz IUZLFJQPWZEOIF-QLYXXIJNSA-N 0 0 462.462 2.121 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)c3[nH]c(C)c(C(C)=O)c3C)CC2)cc1[N+](=O)[O-] ZINC000021580592 555852500 /nfs/dbraw/zinc/85/25/00/555852500.db2.gz VSKRPHJRAJRTQN-OAHLLOKOSA-N 0 0 492.554 2.329 50 5 JEBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C ZINC000015331221 555899301 /nfs/dbraw/zinc/89/93/01/555899301.db2.gz SHHYVBRMMGFSEG-UHFFFAOYSA-N 0 0 453.542 2.048 50 5 JEBARN O=C(NCCn1ncc2c1ncn(Cc1ccc([N+](=O)[O-])cc1)c2=O)c1ccc(F)c(F)c1 ZINC000012071986 555901853 /nfs/dbraw/zinc/90/18/53/555901853.db2.gz WJLDKQKMXQXLLW-UHFFFAOYSA-N 0 0 454.393 2.258 50 5 JEBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NCCN2C(=O)CSC2=O)n1 ZINC000012541933 556016790 /nfs/dbraw/zinc/01/67/90/556016790.db2.gz KDCTYDXVFCNJMT-UHFFFAOYSA-N 0 0 496.548 2.479 50 5 JEBARN COC(CN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc([N+](=O)[O-])cc2)C1=O)OC ZINC000015955987 556088439 /nfs/dbraw/zinc/08/84/39/556088439.db2.gz AWPUNSMXKSJZMR-AUSIDOKSSA-N 0 0 464.478 2.380 50 5 JEBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000024682901 556145292 /nfs/dbraw/zinc/14/52/92/556145292.db2.gz ULDXOSSBGYRXKM-UHFFFAOYSA-N 0 0 489.481 2.279 50 5 JEBARN COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c(C)cc1[N+](=O)[O-] ZINC000025424582 556214709 /nfs/dbraw/zinc/21/47/09/556214709.db2.gz FDMONULZEZIHAA-UHFFFAOYSA-N 0 0 470.232 2.179 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000018933893 556324922 /nfs/dbraw/zinc/32/49/22/556324922.db2.gz IZECBAAEHRDTAP-MRXNPFEDSA-N 0 0 488.566 2.426 50 5 JEBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCCCN1CCOCC1 ZINC000019597440 556356834 /nfs/dbraw/zinc/35/68/34/556356834.db2.gz GQLJCRAJQBUXPR-UHFFFAOYSA-N 0 0 489.598 2.240 50 5 JEBARN COc1cc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])C2=O)cc(OC)c1OC ZINC000032814335 556501838 /nfs/dbraw/zinc/50/18/38/556501838.db2.gz DBFQCLUKTMNWDT-QFIPXVFZSA-N 0 0 472.454 2.335 50 5 JEBARN CN(C)c1ccc(S(=O)(=O)NCC(=O)N(C)CCOc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000032967371 563109930 /nfs/dbraw/zinc/10/99/30/563109930.db2.gz VCYZXHPVVPFGLU-UHFFFAOYSA-N 0 0 470.935 2.130 50 5 JEBARN CC(C)CNC(=O)CN1CCN(c2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000057303665 569596179 /nfs/dbraw/zinc/59/61/79/569596179.db2.gz BZMUIJKUIPHKQX-UHFFFAOYSA-N 0 0 495.646 2.346 50 5 JEBARN CN1CCN(S(=O)(=O)c2ccc(Nc3cccc(CN4CCOCC4)c3)c([N+](=O)[O-])c2)CC1 ZINC000058055037 569601895 /nfs/dbraw/zinc/60/18/95/569601895.db2.gz ULVOVUDZVQBWKQ-UHFFFAOYSA-N 0 0 475.571 2.107 50 5 JEBARN O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000089773125 569719729 /nfs/dbraw/zinc/71/97/29/569719729.db2.gz PVRCMAZRNHSNPU-VXGBXAGGSA-N 0 0 457.361 2.271 50 5 JEBARN CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12 ZINC000035894387 569723048 /nfs/dbraw/zinc/72/30/48/569723048.db2.gz QIPSZLNUNZUPKN-IFMALSPDSA-N 0 0 457.575 2.042 50 5 JEBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NC[C@H]2CCCO2)nn1C ZINC000096203894 569737878 /nfs/dbraw/zinc/73/78/78/569737878.db2.gz GMIAICOASSQWQW-UKRRQHHQSA-N 0 0 481.531 2.106 50 5 JEBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1C ZINC000096203902 569737909 /nfs/dbraw/zinc/73/79/09/569737909.db2.gz XFDMZDOMAVRPKK-HNNXBMFYSA-N 0 0 481.531 2.026 50 5 JEBARN CC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)O1 ZINC000036329184 569763504 /nfs/dbraw/zinc/76/35/04/569763504.db2.gz GTAUJYFRAAPZBF-NRFANRHFSA-N 0 0 495.488 2.393 50 5 JEBARN COCCCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCc2ccc(OC)c(OC)c2)c1=N ZINC000100752420 569768917 /nfs/dbraw/zinc/76/89/17/569768917.db2.gz NZOWUYOBQVMHLH-UHFFFAOYSA-N 0 0 491.548 2.155 50 5 biogenic JEBARN O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1c(F)c(F)c(F)c(F)c1F ZINC000036398745 569775285 /nfs/dbraw/zinc/77/52/85/569775285.db2.gz LTHJTGKEWMPOSV-UHFFFAOYSA-N 0 0 494.398 2.235 50 5 JEBARN COc1ccc(CCn2c(=N)c(C(=O)NC[C@H]3CCCO3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101037044 569780293 /nfs/dbraw/zinc/78/02/93/569780293.db2.gz FNVLHHDBLFNNAM-LJQANCHMSA-N 0 0 473.533 2.289 50 5 JEBARN CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccc(OC)c(OC)c2)c1=N ZINC000101041551 569780474 /nfs/dbraw/zinc/78/04/74/569780474.db2.gz GPJNFJIQGDZAKC-UHFFFAOYSA-N 0 0 461.522 2.447 50 5 JEBARN COCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c1nc1c(C)cccn1c2=O ZINC000101135309 569784136 /nfs/dbraw/zinc/78/41/36/569784136.db2.gz NYWOKCBDPWXXKF-UHFFFAOYSA-N 0 0 491.548 2.073 50 5 JEBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc4c(c3)OCO4)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000101152220 569784696 /nfs/dbraw/zinc/78/46/96/569784696.db2.gz KTGHMVUPUNAGGU-QGZVFWFLSA-N 0 0 487.516 2.275 50 5 JEBARN COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c1nc1c(C)cccn1c2=O ZINC000101158750 569784995 /nfs/dbraw/zinc/78/49/95/569784995.db2.gz KTADDKVLWJDQEQ-UHFFFAOYSA-N 0 0 475.505 2.132 50 5 JEBARN C[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc([N+](=O)[O-])cc2)CC[NH2+]1 ZINC000039931792 569812381 /nfs/dbraw/zinc/81/23/81/569812381.db2.gz RULKBCWWUQMAPT-GFCCVEGCSA-N 0 0 453.411 2.303 50 5 JEBARN O=C(c1cc2cccc([N+](=O)[O-])c2[nH]1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000040153045 569820460 /nfs/dbraw/zinc/82/04/60/569820460.db2.gz PIIDVXMJDCAHFT-UHFFFAOYSA-N 0 0 459.440 2.131 50 5 JEBARN CN1OC[C@H](S(=O)(=O)N2CCN(c3ccccc3F)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000105049995 569852505 /nfs/dbraw/zinc/85/25/05/569852505.db2.gz HVRGPBUKXLHBFZ-PMACEKPBSA-N 0 0 450.492 2.173 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccccc3F)[C@@H]2C1)N1CCCC1 ZINC000247439539 570068095 /nfs/dbraw/zinc/06/80/95/570068095.db2.gz WUUPDQGEYFBMLW-URXFXBBRSA-N 0 0 495.555 2.336 50 5 JEBARN COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248117920 570074277 /nfs/dbraw/zinc/07/42/77/570074277.db2.gz QJMTVDYYNXWLHH-GKIGCEAWSA-N 0 0 480.452 2.482 50 5 JEBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248133458 570075103 /nfs/dbraw/zinc/07/51/03/570075103.db2.gz YDSDGRPYRSJFHX-RTXPOLOASA-N 0 0 450.426 2.474 50 5 JEBARN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(Cc4ccccc4)C3=O)[C@H]2[C@@H](C)O1 ZINC000252383408 570080153 /nfs/dbraw/zinc/08/01/53/570080153.db2.gz ZCMOZOPBXLRFNM-JMZRQEEVSA-N 0 0 464.478 2.398 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3cccc([N+](=O)[O-])c3)N3N=CC=C[C@@H]23)C1O ZINC000253487640 570099881 /nfs/dbraw/zinc/09/98/81/570099881.db2.gz NDUQKTWFNDNHNA-KNTRFNDTSA-N 0 0 491.416 2.109 50 5 JEBARN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 ZINC000253487445 570099889 /nfs/dbraw/zinc/09/98/89/570099889.db2.gz KNNSJRMLLRFBFY-MHTWAQMVSA-N 0 0 474.429 2.117 50 5 JEBARN CCOC(=O)N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1 ZINC000000881204 193943523 /nfs/dbraw/zinc/94/35/23/193943523.db2.gz GKCAHNYTNOWNII-UHFFFAOYSA-N 0 0 476.511 2.091 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000001118645 194031952 /nfs/dbraw/zinc/03/19/52/194031952.db2.gz BYXOIAUUFBSDGG-SQWSFHKJSA-N 0 0 465.487 2.325 50 5 JEBARN CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc([N+](=O)[O-])cc4)sc3nc2=O)cc1 ZINC000001869213 194151233 /nfs/dbraw/zinc/15/12/33/194151233.db2.gz GOXDULFBZYNDEX-UYRXBGFRSA-N 0 0 450.476 2.347 50 5 JEBARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000003240015 194248145 /nfs/dbraw/zinc/24/81/45/194248145.db2.gz BOLYORJAVLGJLI-UHFFFAOYSA-N 0 0 453.498 2.239 50 5 JEBARN COc1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c([N+](=O)[O-])cc1OC ZINC000003450280 194328784 /nfs/dbraw/zinc/32/87/84/194328784.db2.gz HFCBMXDQELPBCU-UHFFFAOYSA-N 0 0 470.438 2.205 50 5 JEBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000003451195 194329069 /nfs/dbraw/zinc/32/90/69/194329069.db2.gz NOYRPMDJRBPEFC-UHFFFAOYSA-N 0 0 497.493 2.190 50 5 JEBARN Cc1cc(-n2c(C)cc(C(=O)COC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2C)no1 ZINC000003468341 194331158 /nfs/dbraw/zinc/33/11/58/194331158.db2.gz MUHNLHOAIFIETG-UHFFFAOYSA-N 0 0 466.406 2.321 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)Nc3nnc(C)o3)CC2)c([N+](=O)[O-])c1 ZINC000009635602 194838723 /nfs/dbraw/zinc/83/87/23/194838723.db2.gz ZAKKFVAAKOOALV-UHFFFAOYSA-N 0 0 466.520 2.172 50 5 JEBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1C(=O)NC1CC1 ZINC000009963935 195040823 /nfs/dbraw/zinc/04/08/23/195040823.db2.gz DMKPBGIWUKITOT-UHFFFAOYSA-N 0 0 468.466 2.119 50 5 JEBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000009960346 195038935 /nfs/dbraw/zinc/03/89/35/195038935.db2.gz MQZLGVHCSQLGJN-UHFFFAOYSA-N 0 0 473.463 2.217 50 5 JEBARN COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)N2CCOCC2)cc1 ZINC000012753639 195107386 /nfs/dbraw/zinc/10/73/86/195107386.db2.gz KECXPJXOTWLKEK-QFIPXVFZSA-N 0 0 493.520 2.261 50 5 JEBARN COc1cccc([C@@H]2OCCn3c(-c4cccc([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000020890420 195236928 /nfs/dbraw/zinc/23/69/28/195236928.db2.gz TZBSDUIQBYDXPL-QFIPXVFZSA-N 0 0 478.461 2.448 50 5 JEBARN CC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)Cc4cccc([N+](=O)[O-])c4)CC3)no2)CC1 ZINC000020936517 195253071 /nfs/dbraw/zinc/25/30/71/195253071.db2.gz MEMWOMGTZWYMGO-UHFFFAOYSA-N 0 0 484.557 2.056 50 5 JEBARN CCOC(=O)c1ccc(-n2c(CN3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000058995021 195386714 /nfs/dbraw/zinc/38/67/14/195386714.db2.gz ZAQPJACUOYWUOO-UHFFFAOYSA-N 0 0 479.493 2.168 50 5 JEBARN CCCCN(CC)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000012513782 520454870 /nfs/dbraw/zinc/45/48/70/520454870.db2.gz MXJRWQKXMWXQHL-UHFFFAOYSA-N 0 0 482.603 2.481 50 5 JEBARN O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000004125252 526727273 /nfs/dbraw/zinc/72/72/73/526727273.db2.gz GWYZPFGCDCHDRL-UHFFFAOYSA-N 0 0 454.483 2.165 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000728884 553775083 /nfs/dbraw/zinc/77/50/83/553775083.db2.gz RRZUJRQVBIAMOF-JKALPCAWSA-N 0 0 465.487 2.325 50 5 JEBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1C(F)(F)F ZINC000000941690 553876961 /nfs/dbraw/zinc/87/69/61/553876961.db2.gz ZLKOTZWGSFFBBG-UHFFFAOYSA-N 0 0 451.313 2.392 50 5 JEBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002134463 554061466 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CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(C)cc4)C[C@@H]23)CC1 ZINC000104917060 569847056 /nfs/dbraw/zinc/84/70/56/569847056.db2.gz YRTILDOGLRWWOQ-NOZRDPDXSA-N 0 0 477.565 2.461 50 5 JEBARN COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)NC(C)C)C[C@H]23)c1 ZINC000104917056 569847073 /nfs/dbraw/zinc/84/70/73/569847073.db2.gz LDIDJMDMRMGROP-JTHBVZDNSA-N 0 0 481.553 2.430 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccc3F)[C@@H]2C1)N1CCCC1 ZINC000169678544 569869143 /nfs/dbraw/zinc/86/91/43/569869143.db2.gz WUUPDQGEYFBMLW-QPPBQGQZSA-N 0 0 495.555 2.336 50 5 JEBARN CCOc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 ZINC000245326102 570064712 /nfs/dbraw/zinc/06/47/12/570064712.db2.gz JBVVXWAVCWZCOC-OAQYLSRUSA-N 0 0 493.520 2.282 50 5 JEBARN CN1OC[C@H](S(=O)(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000245327014 570065166 /nfs/dbraw/zinc/06/51/66/570065166.db2.gz HVRGPBUKXLHBFZ-VQTJNVASSA-N 0 0 450.492 2.173 50 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COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000016805486 523968548 /nfs/dbraw/zinc/96/85/48/523968548.db2.gz FATSXZUIXGYWCF-LYPXWFNGSA-N 0 0 485.543 2.395 50 5 JEBARN CN1OC[C@@H](S(=O)(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000034738647 524030698 /nfs/dbraw/zinc/03/06/98/524030698.db2.gz HVRGPBUKXLHBFZ-WOJBJXKFSA-N 0 0 450.492 2.173 50 5 JEBARN COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1 ZINC000014943690 524391720 /nfs/dbraw/zinc/39/17/20/524391720.db2.gz POOGYTSAJYJEBF-XXBNENTESA-N 0 0 465.466 2.390 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3cccc(Cl)c3)CC2)cc1[N+](=O)[O-] ZINC000017067864 525034732 /nfs/dbraw/zinc/03/47/32/525034732.db2.gz DTFLRFMBLIGVBI-UHFFFAOYSA-N 0 0 468.919 2.473 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)c4nccn4C)cc3[N+](=O)[O-])CC2)cc1 ZINC000048287681 525038349 /nfs/dbraw/zinc/03/83/49/525038349.db2.gz QQSHSQKJQYCPEF-UHFFFAOYSA-N 0 0 485.522 2.079 50 5 JEBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCn3nc4n(c3=O)CCCC4)c([N+](=O)[O-])c2)C1 ZINC000040135292 525387741 /nfs/dbraw/zinc/38/77/41/525387741.db2.gz FQTAOVAUIUSDGK-CALCHBBNSA-N 0 0 492.602 2.458 50 5 JEBARN Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)c(F)cc3[N+](=O)[O-])CC2)cc1 ZINC000016156671 525546954 /nfs/dbraw/zinc/54/69/54/525546954.db2.gz QMDZOLCMTVSZGU-UHFFFAOYSA-N 0 0 477.562 2.305 50 5 JEBARN Cc1ccc(S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000012462450 525567917 /nfs/dbraw/zinc/56/79/17/525567917.db2.gz GCJHOZYSNVGWJB-UHFFFAOYSA-N 0 0 486.528 2.157 50 5 JEBARN O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004790140 526468484 /nfs/dbraw/zinc/46/84/84/526468484.db2.gz WEXPPMYHEBFJND-UHFFFAOYSA-N 0 0 471.901 2.380 50 5 JEBARN O=C(NC1CCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(C(=O)c2ccco2)CC1 ZINC000020108511 527508397 /nfs/dbraw/zinc/50/83/97/527508397.db2.gz NTQILOLSDYLYHE-OAQYLSRUSA-N 0 0 470.482 2.474 50 5 JEBARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCC(=O)NCC1(N2CCOCC2)CCCCC1 ZINC000014801072 527602730 /nfs/dbraw/zinc/60/27/30/527602730.db2.gz VIWGTOXOLPYWAA-SNAWJCMRSA-N 0 0 475.498 2.031 50 5 JEBARN N=c1c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1 ZINC000002400648 554185497 /nfs/dbraw/zinc/18/54/97/554185497.db2.gz VRPUPAQJGXZCNY-HNNXBMFYSA-N 0 0 454.483 2.280 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002577137 554237359 /nfs/dbraw/zinc/23/73/59/554237359.db2.gz FDQGQIQOOURLDD-XQJRBFNUSA-N 0 0 495.513 2.334 50 5 JEBARN COc1cc(NC(=O)CSc2nnc(CCn3nc(C)c([N+](=O)[O-])c3C)n2C)cc([N+](=O)[O-])c1 ZINC000002794796 554350164 /nfs/dbraw/zinc/35/01/64/554350164.db2.gz FYZHHJUXMWXQEE-UHFFFAOYSA-N 0 0 490.502 2.427 50 5 JEBARN Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000002797054 554351030 /nfs/dbraw/zinc/35/10/30/554351030.db2.gz CLLUJOSFKNGNDS-UHFFFAOYSA-N 0 0 478.263 2.445 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000002936794 554412288 /nfs/dbraw/zinc/41/22/88/554412288.db2.gz VYFYOZNAZGEHIH-XQJRBFNUSA-N 0 0 495.513 2.334 50 5 JEBARN CC(=O)N(C(C)=O)n1c2nc3ccccc3nc2c2c1nc(C)n(CCCOC(C)C)c2=O ZINC000008836086 554735888 /nfs/dbraw/zinc/73/58/88/554735888.db2.gz YBBNUBRSSXFWFI-UHFFFAOYSA-N 0 0 450.499 2.449 50 5 JEBARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ncc([N+](=O)[O-])s1 ZINC000008893207 554781660 /nfs/dbraw/zinc/78/16/60/554781660.db2.gz SBYXZQUXWIXBQB-UHFFFAOYSA-N 0 0 454.486 2.021 50 5 JEBARN C[C@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C)c1ccc(F)cc1 ZINC000009120150 554912606 /nfs/dbraw/zinc/91/26/06/554912606.db2.gz OGLYCRVVQLLADV-NSHDSACASA-N 0 0 460.447 2.443 50 5 JEBARN O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000009244571 555019802 /nfs/dbraw/zinc/01/98/02/555019802.db2.gz RYPGVYVKZSHOMK-UHFFFAOYSA-N 0 0 471.476 2.302 50 5 JEBARN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(Cc4ccccc4)C3=O)[C@@H]2[C@H](C)O1 ZINC000009429287 555195871 /nfs/dbraw/zinc/19/58/71/555195871.db2.gz ZCMOZOPBXLRFNM-BMZLUOIXSA-N 0 0 464.478 2.398 50 5 JEBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000009492765 555273276 /nfs/dbraw/zinc/27/32/76/555273276.db2.gz VOSPCSIVMCZMDY-UHFFFAOYSA-N 0 0 483.886 2.065 50 5 JEBARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009492935 555273937 /nfs/dbraw/zinc/27/39/37/555273937.db2.gz PENAIDNCAPNCPZ-NRFANRHFSA-N 0 0 458.540 2.020 50 5 JEBARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 ZINC000009613207 555448222 /nfs/dbraw/zinc/44/82/22/555448222.db2.gz HDQAJOZHWJSIRD-UHFFFAOYSA-N 0 0 461.374 2.317 50 5 JEBARN COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)cc1 ZINC000009765888 555491031 /nfs/dbraw/zinc/49/10/31/555491031.db2.gz JSWKFFMXPYCRIK-UHFFFAOYSA-N 0 0 463.512 2.078 50 5 JEBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 ZINC000010256380 555663385 /nfs/dbraw/zinc/66/33/85/555663385.db2.gz BEEFRBQVXBTDOF-UHFFFAOYSA-N 0 0 462.445 2.149 50 5 JEBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O ZINC000014158201 555715532 /nfs/dbraw/zinc/71/55/32/555715532.db2.gz RHQXSJGLGUIYJU-JOCHJYFZSA-N 0 0 451.439 2.127 50 5 JEBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1 ZINC000020355811 555784463 /nfs/dbraw/zinc/78/44/63/555784463.db2.gz CMYWGUCZZBKMCU-UHFFFAOYSA-N 0 0 483.485 2.350 50 5 JEBARN COC(=O)c1ccc(CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)o1 ZINC000011758247 555810036 /nfs/dbraw/zinc/81/00/36/555810036.db2.gz PVHWWPSFFWONMP-UHFFFAOYSA-N 0 0 483.462 2.274 50 5 JEBARN Cn1cnc2c1c1cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc1oc2=O ZINC000020560434 555811339 /nfs/dbraw/zinc/81/13/39/555811339.db2.gz GWMKDWIOJKWKCO-UHFFFAOYSA-N 0 0 469.479 2.099 50 5 JEBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nnc(NC[C@@H]2CCCO2)s1 ZINC000015140909 555880433 /nfs/dbraw/zinc/88/04/33/555880433.db2.gz ISEMVHYRHLOCLK-LBPRGKRZSA-N 0 0 487.585 2.209 50 5 JEBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000012375672 555962807 /nfs/dbraw/zinc/96/28/07/555962807.db2.gz MSSDGMUVLNTWOL-OKILXGFUSA-N 0 0 484.512 2.071 50 5 JEBARN CCN(CC)C(=O)CN1CCCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000012528070 555996555 /nfs/dbraw/zinc/99/65/55/555996555.db2.gz FWKDLTKAIBVXSN-UHFFFAOYSA-N 0 0 495.646 2.396 50 5 JEBARN CC(C)c1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000023388258 556050972 /nfs/dbraw/zinc/05/09/72/556050972.db2.gz HCGVKNIPTAUHLS-IBGZPJMESA-N 0 0 463.556 2.464 50 5 JEBARN CN1CCN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2nc([N+](=O)[O-])nc2Br)(C4)C3)CC1 ZINC000017136195 556223757 /nfs/dbraw/zinc/22/37/57/556223757.db2.gz RGULVGMGLOCRSC-NLKGSNSHSA-N 0 0 453.341 2.018 50 5 JEBARN COc1cccc(-n2cnn(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c2=S)c1 ZINC000013071292 556269279 /nfs/dbraw/zinc/26/92/79/556269279.db2.gz MHIGBKAAARYBSB-UHFFFAOYSA-N 0 0 490.567 2.284 50 5 JEBARN O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000013072985 556272065 /nfs/dbraw/zinc/27/20/65/556272065.db2.gz CDSSEXWTDWAUDH-UHFFFAOYSA-N 0 0 471.495 2.118 50 5 JEBARN CC(=O)Oc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@@H]34)C2O)cc1 ZINC000018059123 556281251 /nfs/dbraw/zinc/28/12/51/556281251.db2.gz VKQYRBOXMWISRT-XSDIEEQYSA-N 0 0 474.429 2.117 50 5 JEBARN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3C=CC=NN23)cc1 ZINC000018102320 556288068 /nfs/dbraw/zinc/28/80/68/556288068.db2.gz IPINFAOGAXNGBR-XSDIEEQYSA-N 0 0 474.429 2.117 50 5 JEBARN O=c1[nH]cnc2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc12 ZINC000029187082 556348860 /nfs/dbraw/zinc/34/88/60/556348860.db2.gz PGYDAXWWUNZKFL-UHFFFAOYSA-N 0 0 483.428 2.361 50 5 JEBARN C[C@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O ZINC000031658847 556401167 /nfs/dbraw/zinc/40/11/67/556401167.db2.gz NNIQDIZVZAMCFW-OAQYLSRUSA-N 0 0 471.495 2.040 50 5 JEBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000032138865 556432795 /nfs/dbraw/zinc/43/27/95/556432795.db2.gz LPOFZFHOQVUWMQ-OWMRDYPQSA-N 0 0 499.501 2.317 50 5 JEBARN CCOc1ccc([C@@H](CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)N2CCOCC2)cc1OC ZINC000032739255 556479200 /nfs/dbraw/zinc/47/92/00/556479200.db2.gz KSRAVCCOHPTYKX-GOSISDBHSA-N 0 0 461.519 2.005 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3F)CC2)cc1[N+](=O)[O-] ZINC000032843810 556509177 /nfs/dbraw/zinc/50/91/77/556509177.db2.gz KMIOYXPOICCHMV-UHFFFAOYSA-N 0 0 466.491 2.001 50 5 JEBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000032903059 556529719 /nfs/dbraw/zinc/52/97/19/556529719.db2.gz NRIOYVOMGHVLTD-NRFANRHFSA-N 0 0 454.483 2.216 50 5 JEBARN CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-] ZINC000008684435 562952102 /nfs/dbraw/zinc/95/21/02/562952102.db2.gz KBZRUZABTONGOW-UHFFFAOYSA-N 0 0 491.309 2.404 50 5 aggregator JEBARN Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000008728977 569601443 /nfs/dbraw/zinc/60/14/43/569601443.db2.gz XPQKFWMUXAWLCB-UHFFFAOYSA-N 0 0 455.496 2.236 50 5 JEBARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCCN1CCN(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033850326 569636133 /nfs/dbraw/zinc/63/61/33/569636133.db2.gz LGKWLDSACSTQFE-CBIKUMSCSA-N 0 0 479.493 2.490 50 5 JEBARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033850328 569636163 /nfs/dbraw/zinc/63/61/63/569636163.db2.gz LGKWLDSACSTQFE-JTAXDKCCSA-N 0 0 479.493 2.490 50 5 JEBARN O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)N[C@@H]1CCCc2ccccc21 ZINC000034864547 569667904 /nfs/dbraw/zinc/66/79/04/569667904.db2.gz VWVBJEZVRMTZDM-LJQANCHMSA-N 0 0 458.540 2.095 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1)N1CCCC1 ZINC000035870175 569718072 /nfs/dbraw/zinc/71/80/72/569718072.db2.gz AWHHFOOYSVOLGG-ILBGXUMGSA-N 0 0 491.592 2.239 50 5 JEBARN C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000089904782 569720308 /nfs/dbraw/zinc/72/03/08/569720308.db2.gz RQPCBNTZXXTAFH-JKSUJKDBSA-N 0 0 464.519 2.306 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CCCCC3)[C@@H]2C1)N1CCCC1 ZINC000035894351 569722783 /nfs/dbraw/zinc/72/27/83/569722783.db2.gz CQZBABOFDAKUEV-GGAORHGYSA-N 0 0 469.586 2.329 50 5 JEBARN C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccn4)C[C@H]23)C[C@H](C)O1 ZINC000035894599 569723069 /nfs/dbraw/zinc/72/30/69/569723069.db2.gz OLMXLUCELHSVKT-IMLKGASGSA-N 0 0 451.527 2.493 50 5 JEBARN Cc1c(C(=O)N2CCCC2)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203513 569737413 /nfs/dbraw/zinc/73/74/13/569737413.db2.gz CNCDRSCINAPLIG-UHFFFAOYSA-N 0 0 463.516 2.450 50 5 JEBARN Cc1c(C(=O)NC(C)C)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203515 569737421 /nfs/dbraw/zinc/73/74/21/569737421.db2.gz QUOPRXIFEKPJGI-UHFFFAOYSA-N 0 0 451.505 2.352 50 5 JEBARN O=C(NC1CC1)[C@@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccccc1 ZINC000035986623 569742969 /nfs/dbraw/zinc/74/29/69/569742969.db2.gz VLZJCGZTOQERKY-NRFANRHFSA-N 0 0 478.505 2.347 50 5 JEBARN CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000100632876 569765898 /nfs/dbraw/zinc/76/58/98/569765898.db2.gz XOVKNOZHFZWNIW-HXUWFJFHSA-N 0 0 452.467 2.226 50 5 JEBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(C[C@@H]3CCCO3)c2=N)cc1 ZINC000100758779 569768923 /nfs/dbraw/zinc/76/89/23/569768923.db2.gz NHANKPYHANHANT-IBGZPJMESA-N 0 0 473.533 2.289 50 5 biogenic JEBARN COCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101130970 569783989 /nfs/dbraw/zinc/78/39/89/569783989.db2.gz HIGMRBBLEDYYLJ-UHFFFAOYSA-N 0 0 461.522 2.065 50 5 JEBARN O=C1c2ccccc2C(=O)N1C[C@H](O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000040051314 569815111 /nfs/dbraw/zinc/81/51/11/569815111.db2.gz BBMWTOOTIXKGOY-OAHLLOKOSA-N 0 0 478.427 2.393 50 5 JEBARN O=C(Nc1nncs1)[C@@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1 ZINC000040151415 569819926 /nfs/dbraw/zinc/81/99/26/569819926.db2.gz BSAFUPWABGDCAN-CQSZACIVSA-N 0 0 480.572 2.476 50 5 JEBARN O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000102954724 569829847 /nfs/dbraw/zinc/82/98/47/569829847.db2.gz DBPJCUWAGYWSOA-GASCZTMLSA-N 0 0 490.519 2.164 50 5 JEBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000104055710 569840118 /nfs/dbraw/zinc/84/01/18/569840118.db2.gz JQLILFXQTBDGDW-ZHNFZGJGSA-N 0 0 462.462 2.343 50 5 JEBARN COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)NC(C)C)C[C@H]23)c1 ZINC000104917054 569847011 /nfs/dbraw/zinc/84/70/11/569847011.db2.gz LDIDJMDMRMGROP-FYYLOGMGSA-N 0 0 481.553 2.430 50 5 JEBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@@H](N4CCNC4=O)C3)c([N+](=O)[O-])c2)C1 ZINC000195529598 569873527 /nfs/dbraw/zinc/87/35/27/569873527.db2.gz HUSPHSLBVYVQQC-JKSUJKDBSA-N 0 0 451.549 2.009 50 5 JEBARN CC(C)NC(=O)CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccc(F)c3)[C@H]2C1 ZINC000245330334 570066841 /nfs/dbraw/zinc/06/68/41/570066841.db2.gz XQNGHQRBWAXWQW-JTHBVZDNSA-N 0 0 483.544 2.238 50 5 JEBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000001315935 194083756 /nfs/dbraw/zinc/08/37/56/194083756.db2.gz YXHHOQGOVZDCFY-QYUDBREXSA-N 0 0 450.426 2.474 50 5 JEBARN COc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1OC ZINC000003009184 194203193 /nfs/dbraw/zinc/20/31/93/194203193.db2.gz PNTGRZQPAIVUAQ-UHFFFAOYSA-N 0 0 458.452 2.478 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000009167257 194577702 /nfs/dbraw/zinc/57/77/02/194577702.db2.gz BTIHQHWGAFWJGS-PRWBYUBPSA-N 0 0 493.497 2.242 50 5 JEBARN O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000009127878 194555239 /nfs/dbraw/zinc/55/52/39/194555239.db2.gz QEQBDJHFKPGKOI-UHFFFAOYSA-N 0 0 494.957 2.232 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012648192 195074689 /nfs/dbraw/zinc/07/46/89/195074689.db2.gz KGXIIOSZVMBEHT-HNNXBMFYSA-N 0 0 480.518 2.466 50 5 JEBARN CNS(=O)(=O)c1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc([N+](=O)[O-])n2)(C4)C3)cc1 ZINC000012649378 195075186 /nfs/dbraw/zinc/07/51/86/195075186.db2.gz HLWUWYBAWRRJSN-LWYUSKRHSA-N 0 0 460.516 2.029 50 5 JEBARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000012690938 195088373 /nfs/dbraw/zinc/08/83/73/195088373.db2.gz MHERAZFLEKHBKQ-GFCCVEGCSA-N 0 0 455.876 2.487 50 5 JEBARN Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(C)c1 ZINC000012897684 195176158 /nfs/dbraw/zinc/17/61/58/195176158.db2.gz 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Cc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2C)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12 ZINC000015962688 556093468 /nfs/dbraw/zinc/09/34/68/556093468.db2.gz MWTIUEQJZDQCOI-UHFFFAOYSA-N 0 0 471.495 2.094 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016000420 556104883 /nfs/dbraw/zinc/10/48/83/556104883.db2.gz VFSOXSCPZBQZCA-HZNUMKHLSA-N 0 0 466.425 2.174 50 5 JEBARN Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016001682 556106695 /nfs/dbraw/zinc/10/66/95/556106695.db2.gz QJYFDCKLGAXMGP-YWNPBTLJSA-N 0 0 450.426 2.474 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3cccc(F)c3)CC2)cc1[N+](=O)[O-] ZINC000024898022 556162525 /nfs/dbraw/zinc/16/25/25/556162525.db2.gz UXNMHVNTYADYHN-UHFFFAOYSA-N 0 0 466.491 2.078 50 5 JEBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N[C@@H](CN1CCOCC1)c1ccccc1 ZINC000016831357 556162735 /nfs/dbraw/zinc/16/27/35/556162735.db2.gz JXSHGIDMBWXKCW-IBGZPJMESA-N 0 0 454.483 2.473 50 5 JEBARN Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013000689 556193503 /nfs/dbraw/zinc/19/35/03/556193503.db2.gz KYZLNJFHVOGGFL-UHFFFAOYSA-N 0 0 463.560 2.140 50 5 JEBARN Cc1ccc(CCCNS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])c(C)c1 ZINC000013006585 556198144 /nfs/dbraw/zinc/19/81/44/556198144.db2.gz BLPROAGTBQAEJN-UHFFFAOYSA-N 0 0 455.558 2.373 50 5 JEBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000025460887 556217079 /nfs/dbraw/zinc/21/70/79/556217079.db2.gz JPLHTLSNWBLMEX-UHFFFAOYSA-N 0 0 490.465 2.398 50 5 JEBARN NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c(Cl)c1 ZINC000013057657 556252677 /nfs/dbraw/zinc/25/26/77/556252677.db2.gz PFXWXICQTNFUIH-UHFFFAOYSA-N 0 0 462.267 2.273 50 5 JEBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3cccc([N+](=O)[O-])c3)N3N=CC=C[C@@H]23)C1O ZINC000018207845 556310095 /nfs/dbraw/zinc/31/00/95/556310095.db2.gz UBGFRGFUWFQAGY-LWYYNNOASA-N 0 0 475.417 2.408 50 5 JEBARN CCOC(=O)/C=C1/SCC(=O)N1CCOC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-] ZINC000018613449 556323157 /nfs/dbraw/zinc/32/31/57/556323157.db2.gz JSOMLIXIEYIPAH-LICLKQGHSA-N 0 0 454.457 2.139 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000018933894 556324830 /nfs/dbraw/zinc/32/48/30/556324830.db2.gz IZECBAAEHRDTAP-INIZCTEOSA-N 0 0 488.566 2.426 50 5 JEBARN C[C@@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O ZINC000031658844 556401161 /nfs/dbraw/zinc/40/11/61/556401161.db2.gz NNIQDIZVZAMCFW-NRFANRHFSA-N 0 0 471.495 2.040 50 5 JEBARN Cc1c(NC(=O)CCN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cccc1[N+](=O)[O-] ZINC000032903062 556529847 /nfs/dbraw/zinc/52/98/47/556529847.db2.gz WAJCTQUPOWDSLV-OAQYLSRUSA-N 0 0 454.483 2.216 50 5 JEBARN CN(CCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OC(C)(C)C ZINC000032913363 556537830 /nfs/dbraw/zinc/53/78/30/556537830.db2.gz UGRKBVGSERMQJS-UHFFFAOYSA-N 0 0 458.537 2.285 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000008687880 562953593 /nfs/dbraw/zinc/95/35/93/562953593.db2.gz RUDIQLAFCLKQJS-UHFFFAOYSA-N 0 0 478.527 2.420 50 5 aggregator JEBARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009545012 562956534 /nfs/dbraw/zinc/95/65/34/562956534.db2.gz DXPYSQOXRBVWRS-KTRBRXNASA-N 0 0 482.902 2.308 50 5 JEBARN Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000036380467 563127594 /nfs/dbraw/zinc/12/75/94/563127594.db2.gz PUPHDMNOAORYGQ-UHFFFAOYSA-N 0 0 450.499 2.153 50 5 JEBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000034707238 569649772 /nfs/dbraw/zinc/64/97/72/569649772.db2.gz POENWRGRCRFJLW-OWMRDYPQSA-N 0 0 499.501 2.317 50 5 JEBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]2[C@H]2CCCN21 ZINC000035104944 569675014 /nfs/dbraw/zinc/67/50/14/569675014.db2.gz AKOZZOGJIMQJRC-OKFYXZINSA-N 0 0 462.462 2.343 50 5 JEBARN Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)s2)no1 ZINC000035597081 569705279 /nfs/dbraw/zinc/70/52/79/569705279.db2.gz OSDVMBPAXOPHAU-UHFFFAOYSA-N 0 0 489.539 2.436 50 5 JEBARN CC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1C ZINC000084008508 569708799 /nfs/dbraw/zinc/70/87/99/569708799.db2.gz QYIULWIRSZTRBM-AWEZNQCLSA-N 0 0 477.543 2.095 50 5 JEBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035840424 569713832 /nfs/dbraw/zinc/71/38/32/569713832.db2.gz DGSJIPGDKZIUTJ-MTXNFPGFSA-N 0 0 462.462 2.343 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CCCCC3)[C@H]2C1)N1CCCC1 ZINC000035894345 569722804 /nfs/dbraw/zinc/72/28/04/569722804.db2.gz CQZBABOFDAKUEV-JTHBVZDNSA-N 0 0 469.586 2.329 50 5 JEBARN CN(Cc1ccccc1)Cc1cc(=O)[nH]c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000035926484 569729842 /nfs/dbraw/zinc/72/98/42/569729842.db2.gz BKWOFHGFQNWPQF-UHFFFAOYSA-N 0 0 462.510 2.273 50 5 JEBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1C ZINC000096203816 569737754 /nfs/dbraw/zinc/73/77/54/569737754.db2.gz OSZYWRIPBYCTME-BBRMVZONSA-N 0 0 495.558 2.415 50 5 JEBARN Cc1c(C(=O)NC[C@H]2CCCO2)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203789 569737773 /nfs/dbraw/zinc/73/77/73/569737773.db2.gz HWDJJRHBHYSVPX-OAHLLOKOSA-N 0 0 481.531 2.025 50 5 JEBARN O=C(NC1CC1)[C@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccccc1 ZINC000035986625 569742946 /nfs/dbraw/zinc/74/29/46/569742946.db2.gz VLZJCGZTOQERKY-OAQYLSRUSA-N 0 0 478.505 2.347 50 5 JEBARN COc1ccc(CCN2C(=O)C[C@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1OC ZINC000100057024 569752129 /nfs/dbraw/zinc/75/21/29/569752129.db2.gz LYZJEHLSONQPAH-FQEVSTJZSA-N 0 0 468.510 2.104 50 5 JEBARN N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 ZINC000100479532 569761983 /nfs/dbraw/zinc/76/19/83/569761983.db2.gz UQXVMCPFDVTXMC-UHFFFAOYSA-N 0 0 480.484 2.231 50 5 aggregator JEBARN CCOC(=O)Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100877372 569773929 /nfs/dbraw/zinc/77/39/29/569773929.db2.gz AWDPITHWMYFRGM-ZCXUNETKSA-N 0 0 469.522 2.380 50 5 JEBARN COCCCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCc2ccc(OC)cc2)c1=N ZINC000101038606 569780346 /nfs/dbraw/zinc/78/03/46/569780346.db2.gz NLUSRVPYYSTAHY-UHFFFAOYSA-N 0 0 461.522 2.146 50 5 JEBARN Cc1cccn2c1nc1c(cc(C(=O)NC[C@H]3CCCO3)c(=N)n1CCCOC(C)C)c2=O ZINC000101075872 569781624 /nfs/dbraw/zinc/78/16/24/569781624.db2.gz MHOJJRVWQPYVMN-QGZVFWFLSA-N 0 0 453.543 2.161 50 5 JEBARN CCOCCCn1c(=N)c(C(=O)NCc2ccc(OC)cc2)cc2c1nc1ccccn1c2=O ZINC000101154637 569784716 /nfs/dbraw/zinc/78/47/16/569784716.db2.gz KMNGFWZGJVWUOM-UHFFFAOYSA-N 0 0 461.522 2.494 50 5 JEBARN COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)NC(C)C)C[C@@H]23)c1 ZINC000169677209 569868503 /nfs/dbraw/zinc/86/85/03/569868503.db2.gz LDIDJMDMRMGROP-GGAORHGYSA-N 0 0 481.553 2.430 50 5 JEBARN O=C(NCCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@@H]12 ZINC000169681600 569870876 /nfs/dbraw/zinc/87/08/76/569870876.db2.gz LGHGKUKMMQNBHB-NOZRDPDXSA-N 0 0 497.571 2.440 50 5 JEBARN CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC[C@H]3CCCO3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000169793637 569872579 /nfs/dbraw/zinc/87/25/79/569872579.db2.gz GTYSSPJUPIGYGG-XQBPLPMBSA-N 0 0 499.568 2.487 50 5 JEBARN CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@H]2C1 ZINC000245326106 570064629 /nfs/dbraw/zinc/06/46/29/570064629.db2.gz JEFMTKKVFZBMIY-MBSYMSIGSA-N 0 0 472.498 2.367 50 5 JEBARN CC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(C)cc4)C[C@H]23)CC1 ZINC000247971562 570071930 /nfs/dbraw/zinc/07/19/30/570071930.db2.gz YRTILDOGLRWWOQ-UKILVPOCSA-N 0 0 477.565 2.461 50 5 JEBARN Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248117986 570074455 /nfs/dbraw/zinc/07/44/55/570074455.db2.gz QJYFDCKLGAXMGP-RTXPOLOASA-N 0 0 450.426 2.474 50 5 JEBARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252673973 570093078 /nfs/dbraw/zinc/09/30/78/570093078.db2.gz RRZUJRQVBIAMOF-HXUWFJFHSA-N 0 0 465.487 2.325 50 5 JEBARN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3C=CC=NN23)cc1 ZINC000253487321 570099751 /nfs/dbraw/zinc/09/97/51/570099751.db2.gz IPINFAOGAXNGBR-BURNTYAHSA-N 0 0 474.429 2.117 50 5 JEBARN Cc1ccc([N+](=O)[O-])cc1-n1c(=O)c2cc3c(cc2c1=O)c(=O)n(-c1cc([N+](=O)[O-])ccc1C)c3=O ZINC000003143270 194231691 /nfs/dbraw/zinc/23/16/91/194231691.db2.gz IEGDOJVSGLFKKN-UHFFFAOYSA-N 0 0 486.396 2.324 50 5 JEBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccccn4c3=O)n(C[C@H]3CCCO3)c2=N)cc1 ZINC000004197385 194384063 /nfs/dbraw/zinc/38/40/63/194384063.db2.gz QZDBAWPPPATSJK-MRXNPFEDSA-N 0 0 450.520 2.449 50 5 JEBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000008406311 194442532 /nfs/dbraw/zinc/44/25/32/194442532.db2.gz LMIHGGJSPGROPX-IDQDRXHYSA-N 0 0 493.497 2.435 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1 ZINC000009127421 194553994 /nfs/dbraw/zinc/55/39/94/194553994.db2.gz SMGBSTLJMAHJHS-UHFFFAOYSA-N 0 0 492.554 2.479 50 5 JEBARN CCN(C(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 ZINC000009612726 194818361 /nfs/dbraw/zinc/81/83/61/194818361.db2.gz CVMUBYRYKNFDIR-RDJZCZTQSA-N 0 0 467.544 2.024 50 5 JEBARN Cc1nc2c3ccccc3n3c(CCCC(=O)N4CCN(C(=O)c5ccco5)CC4)nnc3n2n1 ZINC000009860211 195000453 /nfs/dbraw/zinc/00/04/53/195000453.db2.gz BVGJIIPLTXVSSG-UHFFFAOYSA-N 0 0 472.509 2.134 50 5 JEBARN O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009892786 195016863 /nfs/dbraw/zinc/01/68/63/195016863.db2.gz VWJTYXGUYCXMJU-UHFFFAOYSA-N 0 0 471.539 2.395 50 5 JEBARN COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC ZINC000009911059 195021710 /nfs/dbraw/zinc/02/17/10/195021710.db2.gz OGXBZDIKIAOJLI-UHFFFAOYSA-N 0 0 493.538 2.134 50 5 JEBARN CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000009891204 195015264 /nfs/dbraw/zinc/01/52/64/195015264.db2.gz JCKPSGITKZAZKT-UHFFFAOYSA-N 0 0 496.586 2.294 50 5 JEBARN CCN1C[C@@H](CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)Oc2ccccc21 ZINC000012633532 195065541 /nfs/dbraw/zinc/06/55/41/195065541.db2.gz YNFOEUJOIPXMST-GOSISDBHSA-N 0 0 476.555 2.339 50 5 JEBARN C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012805516 195141340 /nfs/dbraw/zinc/14/13/40/195141340.db2.gz BQNSNAZQCKGOJH-UONOGXRCSA-N 0 0 455.423 2.289 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3Cc4cc(Cl)ccc4O3)CC2)cc1[N+](=O)[O-] ZINC000012856083 195157608 /nfs/dbraw/zinc/15/76/08/195157608.db2.gz PBNCUTODTKXQPS-IBGZPJMESA-N 0 0 481.914 2.093 50 5 JEBARN COc1ccc2c3nc(C(=O)N4CCN(CCO)CC4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000020759163 195217254 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/nfs/dbraw/zinc/87/60/66/522876066.db2.gz BTIHQHWGAFWJGS-JCAJYURWSA-N 0 0 493.497 2.242 50 5 JEBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1OC ZINC000004125268 523650227 /nfs/dbraw/zinc/65/02/27/523650227.db2.gz QOQNTRAXDJSQKR-UHFFFAOYSA-N 0 0 456.499 2.411 50 5 JEBARN C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000012416767 523930725 /nfs/dbraw/zinc/93/07/25/523930725.db2.gz COZVZLVOMBYYJR-PGRDOPGGSA-N 0 0 469.885 2.194 50 5 JEBARN COc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000004125272 524929684 /nfs/dbraw/zinc/92/96/84/524929684.db2.gz JNMOMRMFMCOQAC-UHFFFAOYSA-N 0 0 456.499 2.168 50 5 JEBARN C[C@@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccccc1 ZINC000016383215 525061265 /nfs/dbraw/zinc/06/12/65/525061265.db2.gz QEMNTVXHLNVLMA-MRXNPFEDSA-N 0 0 464.519 2.470 50 5 JEBARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012522835 525548228 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0 0 458.540 2.344 50 5 JEBARN COC(=O)c1ccc(C)c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c1 ZINC000002882213 554404720 /nfs/dbraw/zinc/40/47/20/554404720.db2.gz JAEHFEXJHWJCMT-UHFFFAOYSA-N 0 0 451.457 2.103 50 5 JEBARN COc1cc2c(cc1OC)CN(c1ccc(S(=O)(=O)N3CCOCC3)cc1[N+](=O)[O-])CC2 ZINC000008968845 554842971 /nfs/dbraw/zinc/84/29/71/554842971.db2.gz CKEZWNRLLMKEIB-UHFFFAOYSA-N 0 0 463.512 2.196 50 5 JEBARN Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCCCC1 ZINC000009140298 554934847 /nfs/dbraw/zinc/93/48/47/554934847.db2.gz ONMIHPNJBIOSQF-UHFFFAOYSA-N 0 0 451.457 2.466 50 5 JEBARN COc1ccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009280196 555049454 /nfs/dbraw/zinc/04/94/54/555049454.db2.gz WRWDTOQBTZCWBL-GOSISDBHSA-N 0 0 463.512 2.402 50 5 JEBARN COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc([N+](=O)[O-])cc2)c1 ZINC000009382012 555145664 /nfs/dbraw/zinc/14/56/64/555145664.db2.gz SJEDRTKYAUZSPM-UHFFFAOYSA-N 0 0 466.479 2.444 50 5 JEBARN NS(=O)(=O)c1ccc(CCNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000009469482 555251765 /nfs/dbraw/zinc/25/17/65/555251765.db2.gz SPPLZDUAGBIXIX-UHFFFAOYSA-N 0 0 453.420 2.190 50 5 JEBARN Cn1nc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2c1=O ZINC000009510181 555299205 /nfs/dbraw/zinc/29/92/05/555299205.db2.gz KPJLFIJIBVPAMZ-UHFFFAOYSA-N 0 0 461.228 2.400 50 5 JEBARN CNc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1[N+](=O)[O-] ZINC000009512114 555301757 /nfs/dbraw/zinc/30/17/57/555301757.db2.gz XRPYBQXOLOPKPX-UHFFFAOYSA-N 0 0 475.479 2.381 50 5 JEBARN Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-] ZINC000009544544 555335933 /nfs/dbraw/zinc/33/59/33/555335933.db2.gz RFPFMNFXQCGTJK-MRXNPFEDSA-N 0 0 491.522 2.417 50 5 JEBARN O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000009546029 555339972 /nfs/dbraw/zinc/33/99/72/555339972.db2.gz WFLZYLSAQQJSIZ-UHFFFAOYSA-N 0 0 483.886 2.065 50 5 JEBARN CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc1[N+](=O)[O-] ZINC000009635513 555342957 /nfs/dbraw/zinc/34/29/57/555342957.db2.gz DBZMFKNLUZTACJ-UHFFFAOYSA-N 0 0 470.891 2.059 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O ZINC000013152869 555359188 /nfs/dbraw/zinc/35/91/88/555359188.db2.gz UWNHKJNWQYTLOY-UHFFFAOYSA-N 0 0 476.511 2.244 50 5 JEBARN COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013402699 555395945 /nfs/dbraw/zinc/39/59/45/555395945.db2.gz SFMBDZBUPXEVAK-UHFFFAOYSA-N 0 0 451.501 2.260 50 5 JEBARN C[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000009631974 555462208 /nfs/dbraw/zinc/46/22/08/555462208.db2.gz OKQUYTWGSPRVMR-AWEZNQCLSA-N 0 0 457.439 2.387 50 5 JEBARN COc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1OC ZINC000019832325 555506065 /nfs/dbraw/zinc/50/60/65/555506065.db2.gz LYZJEHLSONQPAH-HXUWFJFHSA-N 0 0 468.510 2.104 50 5 JEBARN COc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000010256418 555663634 /nfs/dbraw/zinc/66/36/34/555663634.db2.gz JTFCANHGFDZWSF-WCIBSUBMSA-N 0 0 486.492 2.489 50 5 JEBARN CCN1C[C@@H](CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])Oc2ccccc21 ZINC000015117390 555878639 /nfs/dbraw/zinc/87/86/39/555878639.db2.gz QXYJNYROHSBNCS-QGZVFWFLSA-N 0 0 476.555 2.339 50 5 JEBARN O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000015431516 555908460 /nfs/dbraw/zinc/90/84/60/555908460.db2.gz VNCZAPZEZYUPAV-OAHLLOKOSA-N 0 0 465.915 2.332 50 5 JEBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000015436471 555908762 /nfs/dbraw/zinc/90/87/62/555908762.db2.gz MEWLXHGIGPREFD-UHFFFAOYSA-N 0 0 472.479 2.004 50 5 JEBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000015659525 555922744 /nfs/dbraw/zinc/92/27/44/555922744.db2.gz OYSMLRFBDMXOPJ-JVCXIRSZSA-N 0 0 469.475 2.308 50 5 JEBARN CCCCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000012527647 555996030 /nfs/dbraw/zinc/99/60/30/555996030.db2.gz GAJMJKJVZVUBBH-UHFFFAOYSA-N 0 0 468.576 2.091 50 5 JEBARN CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000012538247 556011464 /nfs/dbraw/zinc/01/14/64/556011464.db2.gz WYFOXHNIKVTTCE-OAHLLOKOSA-N 0 0 460.512 2.131 50 5 JEBARN CCN(C(=O)[C@H](C)OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012557713 556046017 /nfs/dbraw/zinc/04/60/17/556046017.db2.gz VZERCTGKJUIRSB-DOTOQJQBSA-N 0 0 467.544 2.166 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)cc1 ZINC000015882626 556056910 /nfs/dbraw/zinc/05/69/10/556056910.db2.gz YAIDBKWDOFDLSA-UHFFFAOYSA-N 0 0 461.496 2.257 50 5 JEBARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@]32C(=O)Nc3ccc(F)cc32)cc1[N+](=O)[O-] ZINC000016000152 556104694 /nfs/dbraw/zinc/10/46/94/556104694.db2.gz KAWNYORZUKCAHC-FAODYONGSA-N 0 0 450.426 2.474 50 5 JEBARN CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000016248280 556131109 /nfs/dbraw/zinc/13/11/09/556131109.db2.gz RXCKFWVUPQGVTB-UHFFFAOYSA-N 0 0 452.920 2.363 50 5 JEBARN CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 ZINC000016956741 556187673 /nfs/dbraw/zinc/18/76/73/556187673.db2.gz JEFMTKKVFZBMIY-ZZKQDXLVSA-N 0 0 472.498 2.162 50 5 JEBARN CCOC(=O)C1=C(COC(=O)c2cc([N+](=O)[O-])ccc2NCCOC)NC(=O)N[C@@H]1c1ccco1 ZINC000019356191 556344312 /nfs/dbraw/zinc/34/43/12/556344312.db2.gz LPZZFNJRKAFNAJ-LJQANCHMSA-N 0 0 488.453 2.274 50 5 JEBARN CC(C)CSc1ccc(S(=O)(=O)NCC(=O)O[C@H](C(N)=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000029122466 556347381 /nfs/dbraw/zinc/34/73/81/556347381.db2.gz UKMSSSNJJDHGPX-IBGZPJMESA-N 0 0 481.552 2.391 50 5 JEBARN Cc1cccc(N2CCN(CCNc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)c1 ZINC000031577109 556399773 /nfs/dbraw/zinc/39/97/73/556399773.db2.gz NJEHZRMMZCVBIG-UHFFFAOYSA-N 0 0 489.598 2.158 50 5 JEBARN CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(Cn4ccnc4)cc3)cc2[N+](=O)[O-])CC1 ZINC000032859981 556514259 /nfs/dbraw/zinc/51/42/59/556514259.db2.gz MQQSQHFVBUEXIX-UHFFFAOYSA-N 0 0 462.510 2.438 50 5 JEBARN CNc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1[N+](=O)[O-] ZINC000032888499 556523276 /nfs/dbraw/zinc/52/32/76/556523276.db2.gz JGUJVMJJOMNBKU-UHFFFAOYSA-N 0 0 461.500 2.023 50 5 JEBARN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000032932865 556548243 /nfs/dbraw/zinc/54/82/43/556548243.db2.gz YGFSQQCXHHZTKV-UHFFFAOYSA-N 0 0 496.611 2.356 50 5 JEBARN O=c1cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2sc(-c3ccccc3)nn21 ZINC000032996224 569610556 /nfs/dbraw/zinc/61/05/56/569610556.db2.gz NVIQAKIZKUNKAZ-UHFFFAOYSA-N 0 0 498.546 2.237 50 5 JEBARN NS(=O)(=O)c1cccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000062722956 569614494 /nfs/dbraw/zinc/61/44/94/569614494.db2.gz MEEVIGVPNFEDCN-UHFFFAOYSA-N 0 0 487.460 2.022 50 5 JEBARN CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286279 569683861 /nfs/dbraw/zinc/68/38/61/569683861.db2.gz UYIXVYIEIQHOSD-IBGZPJMESA-N 0 0 460.487 2.041 50 5 JEBARN Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c([N+](=O)[O-])cc1C ZINC000089570316 569718934 /nfs/dbraw/zinc/71/89/34/569718934.db2.gz VSYYFTLEHWRQFI-UHFFFAOYSA-N 0 0 468.482 2.435 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3cccs3)[C@H]2C1)N1CCCC1 ZINC000035894385 569723061 /nfs/dbraw/zinc/72/30/61/569723061.db2.gz JXQYAYUBGPSEIR-JTHBVZDNSA-N 0 0 497.621 2.301 50 5 JEBARN CC(C)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)N2CCCC2)nn1C ZINC000096203452 569737368 /nfs/dbraw/zinc/73/73/68/569737368.db2.gz LELDHWBTAUNAQU-UHFFFAOYSA-N 0 0 451.505 2.291 50 5 JEBARN CCn1nc(C(=O)N2CCOCC2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203562 569737526 /nfs/dbraw/zinc/73/75/26/569737526.db2.gz SBEJIHOYLAXEOQ-UHFFFAOYSA-N 0 0 493.542 2.169 50 5 JEBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NC[C@@H]2CCCO2)nn1C ZINC000096203892 569737817 /nfs/dbraw/zinc/73/78/17/569737817.db2.gz GMIAICOASSQWQW-HIFRSBDPSA-N 0 0 481.531 2.106 50 5 JEBARN O=C(/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2)OCC(=O)NCC1(N2CCOCC2)CCCCC1 ZINC000096931144 569743837 /nfs/dbraw/zinc/74/38/37/569743837.db2.gz VIWGTOXOLPYWAA-PLNGDYQASA-N 0 0 475.498 2.031 50 5 JEBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3cccnc3)c(=N)n1Cc1cccnc1)c2=O ZINC000100675419 569766576 /nfs/dbraw/zinc/76/65/76/569766576.db2.gz RLMFVPULGWOLBJ-UHFFFAOYSA-N 0 0 451.490 2.205 50 5 JEBARN COCCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c1nc1ccccn1c2=O ZINC000100755767 569768945 /nfs/dbraw/zinc/76/89/45/569768945.db2.gz AYKKIQZLVROKPA-UHFFFAOYSA-N 0 0 461.522 2.146 50 5 biogenic JEBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3cccnc3)c(=N)n1CCCn1ccnc1)c2=O ZINC000100831805 569771886 /nfs/dbraw/zinc/77/18/86/569771886.db2.gz RKFURWNPUPAKCH-UHFFFAOYSA-N 0 0 468.521 2.049 50 5 JEBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3cccnc3)c(=N)n1Cc1ccncc1)c2=O ZINC000100851410 569772230 /nfs/dbraw/zinc/77/22/30/569772230.db2.gz DGIRIEXRFYFTNO-UHFFFAOYSA-N 0 0 451.490 2.205 50 5 JEBARN CCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c1nc1c(C)cccn1c2=O ZINC000101121317 569783544 /nfs/dbraw/zinc/78/35/44/569783544.db2.gz PCXSQZDJBJPNIP-UHFFFAOYSA-N 0 0 461.522 2.447 50 5 JEBARN COCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccc(OC)cc2)c1=N ZINC000101269127 569788544 /nfs/dbraw/zinc/78/85/44/569788544.db2.gz YHUXMNVXNOOMDY-UHFFFAOYSA-N 0 0 461.522 2.260 50 5 JEBARN O=C1c2ccccc2C(=O)N1C[C@@H](O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000040051315 569815121 /nfs/dbraw/zinc/81/51/21/569815121.db2.gz BBMWTOOTIXKGOY-HNNXBMFYSA-N 0 0 478.427 2.393 50 5 JEBARN COC(=O)c1sc(N2CCOCC2)nc1NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21 ZINC000040146248 569817903 /nfs/dbraw/zinc/81/79/03/569817903.db2.gz ZDHNORFQRJCBSK-UHFFFAOYSA-N 0 0 491.482 2.001 50 5 JEBARN Cc1cccc(NC(=O)[C@@H]2CCCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)C2)n1 ZINC000040149373 569819032 /nfs/dbraw/zinc/81/90/32/569819032.db2.gz JEGQLBOVGQEARR-QGZVFWFLSA-N 0 0 489.554 2.174 50 5 JEBARN Cc1cccc(NC(=O)[C@H]2CCCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)C2)n1 ZINC000040149374 569819033 /nfs/dbraw/zinc/81/90/33/569819033.db2.gz JEGQLBOVGQEARR-KRWDZBQOSA-N 0 0 489.554 2.174 50 5 JEBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@@H](N4CCNC4=O)C3)c([N+](=O)[O-])c2)C1 ZINC000195529597 569873540 /nfs/dbraw/zinc/87/35/40/569873540.db2.gz HUSPHSLBVYVQQC-HZPDHXFCSA-N 0 0 451.549 2.009 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3cccs3)[C@@H]2C1)N1CCCC1 ZINC000247384241 570067981 /nfs/dbraw/zinc/06/79/81/570067981.db2.gz JXQYAYUBGPSEIR-GMAHTHKFSA-N 0 0 497.621 2.301 50 5 JEBARN Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000247986848 570072138 /nfs/dbraw/zinc/07/21/38/570072138.db2.gz KAWNYORZUKCAHC-OSJYTEGDSA-N 0 0 450.426 2.474 50 5 JEBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(=O)c1ccco1 ZINC000252668034 570091217 /nfs/dbraw/zinc/09/12/17/570091217.db2.gz DSNCSTCMSTYCJZ-UHFFFAOYSA-N 0 0 450.451 2.115 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3cccc([N+](=O)[O-])c3)N3N=CC=C[C@H]23)C1O ZINC000253487641 570099805 /nfs/dbraw/zinc/09/98/05/570099805.db2.gz NDUQKTWFNDNHNA-TTYHFUOFSA-N 0 0 491.416 2.109 50 5 JEBARN Cc1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C ZINC000001132671 194040072 /nfs/dbraw/zinc/04/00/72/194040072.db2.gz XTUMXCWLIYUONB-UHFFFAOYSA-N 0 0 473.511 2.106 50 5 JEBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n1 ZINC000003143965 194231662 /nfs/dbraw/zinc/23/16/62/194231662.db2.gz HJJAVSZMLHCVEI-UHFFFAOYSA-N 0 0 459.330 2.499 50 5 JEBARN Cn1nnnc1Sc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000003438038 194324346 /nfs/dbraw/zinc/32/43/46/194324346.db2.gz LAZGMPRGIYFPGP-UHFFFAOYSA-N 0 0 489.539 2.306 50 5 JEBARN COC(=O)[C@@H](CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003958653 194367492 /nfs/dbraw/zinc/36/74/92/194367492.db2.gz WHJBDEUJUMNSJS-GOSISDBHSA-N 0 0 458.427 2.375 50 5 biogenic,in-vitro JEBARN COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000009906157 195017814 /nfs/dbraw/zinc/01/78/14/195017814.db2.gz LXXKLASDCOMESP-UHFFFAOYSA-N 0 0 456.455 2.311 50 5 JEBARN CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cncn3-c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009889871 195015171 /nfs/dbraw/zinc/01/51/71/195015171.db2.gz VYIZLVVUNWIYMZ-UHFFFAOYSA-N 0 0 473.486 2.286 50 5 JEBARN CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CC(C)C)CC(C)C)cc1[N+](=O)[O-] ZINC000009961146 195039357 /nfs/dbraw/zinc/03/93/57/195039357.db2.gz GRZJMRKMGPYTFW-UHFFFAOYSA-N 0 0 475.589 2.279 50 5 JEBARN CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)c1C ZINC000012748161 195103742 /nfs/dbraw/zinc/10/37/42/195103742.db2.gz GTKSCZIOIRMCSV-UHFFFAOYSA-N 0 0 450.517 2.188 50 5 JEBARN C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012805492 195141306 /nfs/dbraw/zinc/14/13/06/195141306.db2.gz BQNSNAZQCKGOJH-KGLIPLIRSA-N 0 0 455.423 2.289 50 5 JEBARN O=C(c1ccc([N+](=O)[O-])o1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000012883711 195169704 /nfs/dbraw/zinc/16/97/04/195169704.db2.gz RYTYXNYJRGLCLN-UHFFFAOYSA-N 0 0 450.292 2.159 50 5 JEBARN O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000021096035 195275387 /nfs/dbraw/zinc/27/53/87/195275387.db2.gz GYMKVZSXPHGWDZ-UHFFFAOYSA-N 0 0 452.920 2.130 50 5 JEBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000021101481 195276534 /nfs/dbraw/zinc/27/65/34/195276534.db2.gz OMRUMKWRASMLSI-DCGLDWPTSA-N 0 0 487.962 2.279 50 5 JEBARN CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)N1CCC(C)CC1 ZINC000057679767 195357434 /nfs/dbraw/zinc/35/74/34/195357434.db2.gz QNIBSJVLNBRGAB-HXUWFJFHSA-N 0 0 468.576 2.311 50 5 JEBARN 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COc1cc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)cc1[N+](=O)[O-] ZINC000009612401 555445494 /nfs/dbraw/zinc/44/54/94/555445494.db2.gz PWLNSYVSEPXGNX-UHFFFAOYSA-N 0 0 457.848 2.008 50 5 JEBARN CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)NC(=O)Cc1ccccc1 ZINC000009982486 555582263 /nfs/dbraw/zinc/58/22/63/555582263.db2.gz NZFQAHJSRITFTB-FQEVSTJZSA-N 0 0 475.885 2.431 50 5 JEBARN O=C1NC(=S)NC(=O)C12[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000020133264 555657606 /nfs/dbraw/zinc/65/76/06/555657606.db2.gz BPGRWHROPUQIKW-ZIAGYGMSSA-N 0 0 486.491 2.121 50 5 JEBARN Cc1cc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c([N+](=O)[O-])cc1C ZINC000014358640 555797590 /nfs/dbraw/zinc/79/75/90/555797590.db2.gz HJIPTWIEQAVRGX-BFUOFWGJSA-N 0 0 499.929 2.075 50 5 JEBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nnc(NC[C@H]2CCCO2)s1 ZINC000015140910 555880359 /nfs/dbraw/zinc/88/03/59/555880359.db2.gz ISEMVHYRHLOCLK-GFCCVEGCSA-N 0 0 487.585 2.209 50 5 JEBARN O=C(Cc1ccc(F)cc1)NCCn1ncc2c1ncn(Cc1cccc([N+](=O)[O-])c1)c2=O ZINC000012071900 555901848 /nfs/dbraw/zinc/90/18/48/555901848.db2.gz PIUOOGVBYSDYDH-UHFFFAOYSA-N 0 0 450.430 2.048 50 5 JEBARN O=C(NCCn1ncc2c1ncn(Cc1cccc([N+](=O)[O-])c1)c2=O)c1ccc(F)c(F)c1 ZINC000012071855 555901866 /nfs/dbraw/zinc/90/18/66/555901866.db2.gz MAQCQOKCMACWMX-UHFFFAOYSA-N 0 0 454.393 2.258 50 5 JEBARN Cc1nn(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(C)c1[N+](=O)[O-] ZINC000022310836 555920050 /nfs/dbraw/zinc/92/00/50/555920050.db2.gz VTMDVLNNPHWFKB-UHFFFAOYSA-N 0 0 458.338 2.135 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1 ZINC000015665482 555923004 /nfs/dbraw/zinc/92/30/04/555923004.db2.gz IOWQWILZLTUKST-UHFFFAOYSA-N 0 0 474.499 2.467 50 5 JEBARN CN1CCN(S(=O)(=O)c2ccc(Sc3nnc4[nH]c5ccccc5n43)c([N+](=O)[O-])c2)CC1 ZINC000022530154 555931521 /nfs/dbraw/zinc/93/15/21/555931521.db2.gz SZCUMLUNPKCTJZ-UHFFFAOYSA-N 0 0 473.540 2.206 50 5 JEBARN COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c([N+](=O)[O-])c1 ZINC000012529150 555998477 /nfs/dbraw/zinc/99/84/77/555998477.db2.gz XJYSMCXZXQQPIB-UHFFFAOYSA-N 0 0 489.462 2.470 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1[N+](=O)[O-] ZINC000012537937 556011259 /nfs/dbraw/zinc/01/12/59/556011259.db2.gz KWJYDGVFCCPFRG-UHFFFAOYSA-N 0 0 491.547 2.452 50 5 JEBARN O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012539650 556012742 /nfs/dbraw/zinc/01/27/42/556012742.db2.gz KZHKKLOZDGBYQU-UHFFFAOYSA-N 0 0 472.303 2.360 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2[N+](=O)[O-])CC3)cc1 ZINC000015882627 556057017 /nfs/dbraw/zinc/05/70/17/556057017.db2.gz SCHZWSLTADGIAX-UHFFFAOYSA-N 0 0 461.496 2.257 50 5 JEBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015998834 556103883 /nfs/dbraw/zinc/10/38/83/556103883.db2.gz CUMJHSMWEYUXTD-MDTICMOCSA-N 0 0 478.461 2.043 50 5 JEBARN 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CCOC(=O)C1=C(COC(=O)c2cc([N+](=O)[O-])ccc2NCCOC)NC(=O)N[C@H]1c1ccco1 ZINC000019356192 556344357 /nfs/dbraw/zinc/34/43/57/556344357.db2.gz LPZZFNJRKAFNAJ-IBGZPJMESA-N 0 0 488.453 2.274 50 5 JEBARN CCOc1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C ZINC000013127854 556344742 /nfs/dbraw/zinc/34/47/42/556344742.db2.gz WZRRVURINKWYNL-UHFFFAOYSA-N 0 0 458.456 2.464 50 5 JEBARN O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000019758057 556366406 /nfs/dbraw/zinc/36/64/06/556366406.db2.gz VTYKUJSZQZEQKA-UHFFFAOYSA-N 0 0 494.529 2.351 50 5 JEBARN Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCOCC1 ZINC000008687789 562953503 /nfs/dbraw/zinc/95/35/03/562953503.db2.gz MPANMNYYLHLTCW-UHFFFAOYSA-N 0 0 490.538 2.013 50 5 JEBARN Cc1ccc(-c2c3c(c4n2CCO[C@@H]4c2cc(O)ccc2O)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787621 569627975 /nfs/dbraw/zinc/62/79/75/569627975.db2.gz OLXFORDXPDPMPL-JOCHJYFZSA-N 0 0 478.461 2.453 50 5 JEBARN Cc1ccc(-c2c3c(c4n2CCO[C@@H]4c2ccc(O)cc2O)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787605 569627996 /nfs/dbraw/zinc/62/79/96/569627996.db2.gz BQZXMJYSJCMBNJ-JOCHJYFZSA-N 0 0 478.461 2.453 50 5 JEBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000034847976 569667090 /nfs/dbraw/zinc/66/70/90/569667090.db2.gz ZVFROKXNWICPMR-MKXGPGLRSA-N 0 0 461.390 2.100 50 5 JEBARN CC(C)CCNC(=O)[C@@H]1CSCN1C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21 ZINC000069388833 569692877 /nfs/dbraw/zinc/69/28/77/569692877.db2.gz SCZKMVHYUFREAZ-INIZCTEOSA-N 0 0 450.517 2.347 50 5 JEBARN CC(C)(C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2c(c1)OCCO2 ZINC000071844101 569698863 /nfs/dbraw/zinc/69/88/63/569698863.db2.gz XUEOMLSSZBEFAW-UHFFFAOYSA-N 0 0 475.523 2.177 50 5 JEBARN Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)s2)no1 ZINC000035597082 569705267 /nfs/dbraw/zinc/70/52/67/569705267.db2.gz OHUJJRINNQLYJH-UHFFFAOYSA-N 0 0 489.539 2.436 50 5 JEBARN O=C(NCCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@@H]12 ZINC000035894662 569723019 /nfs/dbraw/zinc/72/30/19/569723019.db2.gz LGHGKUKMMQNBHB-ZCYQVOJMSA-N 0 0 497.571 2.440 50 5 JEBARN C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccn4)C[C@H]23)C[C@@H](C)O1 ZINC000035894602 569723055 /nfs/dbraw/zinc/72/30/55/569723055.db2.gz OLMXLUCELHSVKT-ZFNVSSEQSA-N 0 0 451.527 2.493 50 5 JEBARN CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC3CC3)C2)[C@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035965070 569738293 /nfs/dbraw/zinc/73/82/93/569738293.db2.gz KMWXKEFFCCHTSM-PXNSSMCTSA-N 0 0 455.515 2.471 50 5 JEBARN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000100314134 569757308 /nfs/dbraw/zinc/75/73/08/569757308.db2.gz FKNGYEQSRPKRRR-LBPRGKRZSA-N 0 0 451.417 2.311 50 5 JEBARN COc1cccc(N2C(=O)C[C@@H](c3c4cc([N+](=O)[O-])ccc4oc(=O)c3C(N)=S)C2=O)c1 ZINC000101300998 569790365 /nfs/dbraw/zinc/79/03/65/569790365.db2.gz YXPBVGKRRUVCKI-AWEZNQCLSA-N 0 0 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Cc1ncc([N+](=O)[O-])n1CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000001089441 194021714 /nfs/dbraw/zinc/02/17/14/194021714.db2.gz YTCMCAJISQTDPS-UHFFFAOYSA-N 0 0 489.945 2.341 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O ZINC000002875810 194167144 /nfs/dbraw/zinc/16/71/44/194167144.db2.gz ZLWXBOGKUPVHFZ-UHFFFAOYSA-N 0 0 464.500 2.146 50 5 JEBARN Cc1cc(C(=O)NCC(=O)OCC(=O)Nc2cccc(I)c2)ccc1[N+](=O)[O-] ZINC000003301371 194272669 /nfs/dbraw/zinc/27/26/69/194272669.db2.gz DAXVAJJLEOXVNS-UHFFFAOYSA-N 0 0 497.245 2.420 50 5 JEBARN Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000003341993 194291055 /nfs/dbraw/zinc/29/10/55/194291055.db2.gz WXVKYIDQYLOFFT-UHFFFAOYSA-N 0 0 455.876 2.359 50 5 JEBARN CCn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000003624465 194342757 /nfs/dbraw/zinc/34/27/57/194342757.db2.gz DJRNAVWYTKUGOE-UHFFFAOYSA-N 0 0 467.309 2.339 50 5 JEBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(C)CC4)c3)CC2)cc1 ZINC000004162585 194381610 /nfs/dbraw/zinc/38/16/10/194381610.db2.gz WRWTVLFUOGSUHO-UHFFFAOYSA-N 0 0 459.572 2.166 50 5 JEBARN COc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009280193 194653972 /nfs/dbraw/zinc/65/39/72/194653972.db2.gz WRWDTOQBTZCWBL-SFHVURJKSA-N 0 0 463.512 2.402 50 5 JEBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000009403161 194741623 /nfs/dbraw/zinc/74/16/23/194741623.db2.gz LJOLMGMUBXETRT-UHFFFAOYSA-N 0 0 489.462 2.470 50 5 JEBARN CNc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000009635605 194838707 /nfs/dbraw/zinc/83/87/07/194838707.db2.gz MPYKQVMPWMNEGR-NSHDSACASA-N 0 0 470.891 2.139 50 5 JEBARN COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)cc1OC ZINC000009829814 194978699 /nfs/dbraw/zinc/97/86/99/194978699.db2.gz VXXXFFXSVUJHAK-INIZCTEOSA-N 0 0 469.498 2.249 50 5 JEBARN C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009962899 195039933 /nfs/dbraw/zinc/03/99/33/195039933.db2.gz JUPDHFWNEZRCPR-SNVBAGLBSA-N 0 0 459.839 2.236 50 5 JEBARN CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1 ZINC000012619142 195056186 /nfs/dbraw/zinc/05/61/86/195056186.db2.gz DZRFQWCMMNIUFN-UHFFFAOYSA-N 0 0 486.300 2.403 50 5 JEBARN O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012812076 195144787 /nfs/dbraw/zinc/14/47/87/195144787.db2.gz JZOUVDVPETZUBL-UHFFFAOYSA-N 0 0 453.904 2.340 50 5 JEBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(C[C@H]3CCCO3)c2=N)cc1 ZINC000012862563 195159963 /nfs/dbraw/zinc/15/99/63/195159963.db2.gz NHANKPYHANHANT-LJQANCHMSA-N 0 0 473.533 2.289 50 5 biogenic JEBARN COc1cc([C@H]2OCCn3c(-c4cccc([N+](=O)[O-])c4)c4c(c32)n(C)c(=O)n(C)c4=O)ccc1O ZINC000020890431 195236929 /nfs/dbraw/zinc/23/69/29/195236929.db2.gz RVYVNKOLCVCQTJ-JOCHJYFZSA-N 0 0 478.461 2.448 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(NCc2cccc(CS(N)(=O)=O)c2)c([N+](=O)[O-])c1 ZINC000058218084 195374175 /nfs/dbraw/zinc/37/41/75/195374175.db2.gz LWKHWAABRKFORO-UHFFFAOYSA-N 0 0 456.546 2.026 50 5 JEBARN CCN(C(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 ZINC000013525934 519917048 /nfs/dbraw/zinc/91/70/48/519917048.db2.gz CVMUBYRYKNFDIR-WBVHZDCISA-N 0 0 467.544 2.024 50 5 JEBARN CCOC(=O)CSc1nnnn1-c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000008443243 520815434 /nfs/dbraw/zinc/81/54/34/520815434.db2.gz JYSMEZGLFKZXTO-UHFFFAOYSA-N 0 0 486.466 2.021 50 5 JEBARN CCOC(=O)c1nc2ccccc2nc1N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000023452654 521600141 /nfs/dbraw/zinc/60/01/41/521600141.db2.gz ZUXPSRBWCLRTRT-UHFFFAOYSA-N 0 0 471.495 2.226 50 5 JEBARN CCOC(=O)c1sc(NC(=O)Cn2nc([N+](=O)[O-])c([N+](=O)[O-])c2C)c(C(=O)OCC)c1C ZINC000009031837 521612970 /nfs/dbraw/zinc/61/29/70/521612970.db2.gz AOPIQKYRLHXDDL-UHFFFAOYSA-N 0 0 469.432 2.370 50 5 JEBARN COC(=O)[C@H](Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=O)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000008653658 523911312 /nfs/dbraw/zinc/91/13/12/523911312.db2.gz JMVAKDKBTGCEPQ-LLVKDONJSA-N 0 0 458.814 2.024 50 5 JEBARN COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1 ZINC000014943692 524391903 /nfs/dbraw/zinc/39/19/03/524391903.db2.gz POOGYTSAJYJEBF-AUSIDOKSSA-N 0 0 465.466 2.390 50 5 JEBARN COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1Cl ZINC000016520407 524494487 /nfs/dbraw/zinc/49/44/87/524494487.db2.gz XYFOIKFPQJLNTN-UHFFFAOYSA-N 0 0 468.919 2.202 50 5 JEBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)cc1[N+](=O)[O-] ZINC000016061438 525034404 /nfs/dbraw/zinc/03/44/04/525034404.db2.gz OJVYKXQGSQTWEC-HNNXBMFYSA-N 0 0 495.941 2.341 50 5 JEBARN C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(C)Cc3ccccc3[N+](=O)[O-])cc2)C[C@@H](C)O1 ZINC000026346673 525051227 /nfs/dbraw/zinc/05/12/27/525051227.db2.gz HWNYHVDSSNPDPO-IAGOWNOFSA-N 0 0 476.555 2.463 50 5 JEBARN 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CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC[C@@H]3CCCO3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035965081 569738313 /nfs/dbraw/zinc/73/83/13/569738313.db2.gz GTYSSPJUPIGYGG-CNNODRBYSA-N 0 0 499.568 2.487 50 5 JEBARN COCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccc(OC)cc2)c1=N ZINC000100759054 569769117 /nfs/dbraw/zinc/76/91/17/569769117.db2.gz YMLNYDWHAMWTJC-UHFFFAOYSA-N 0 0 475.549 2.455 50 5 biogenic JEBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)c1cccnc1 ZINC000101177338 569786187 /nfs/dbraw/zinc/78/61/87/569786187.db2.gz OTRZPWVMQFOXSD-REJWMCECSA-N 0 0 473.489 2.141 50 5 JEBARN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@H]3[C@@H]3C=CC=NN23)cc1 ZINC000101590040 569801633 /nfs/dbraw/zinc/80/16/33/569801633.db2.gz DTYNHRLKOWVXPW-UVUJQTEASA-N 0 0 488.456 2.425 50 5 JEBARN CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@@H]1C(=O)C(=O)NCCc1ccc(Cl)cc1 ZINC000104194480 569842707 /nfs/dbraw/zinc/84/27/07/569842707.db2.gz QTYWZLAEWHINNH-KRWDZBQOSA-N 0 0 473.829 2.423 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccc3)[C@@H]2C1)N1CCCC1 ZINC000247343424 570067797 /nfs/dbraw/zinc/06/77/97/570067797.db2.gz AWHHFOOYSVOLGG-ZCYQVOJMSA-N 0 0 491.592 2.239 50 5 JEBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(C)cc43)[C@H]2C1=O ZINC000248340572 570078051 /nfs/dbraw/zinc/07/80/51/570078051.db2.gz UZULCSSVBFAWMU-PLLBJWBMSA-N 0 0 462.462 2.343 50 5 JEBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3cccc([N+](=O)[O-])c3)N3N=CC=C[C@H]23)C1O ZINC000253487925 570099949 /nfs/dbraw/zinc/09/99/49/570099949.db2.gz UBGFRGFUWFQAGY-FUMNGEBKSA-N 0 0 475.417 2.408 50 5 JEBARN CC(=O)Oc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@H]34)C2O)cc1 ZINC000253488005 570099959 /nfs/dbraw/zinc/09/99/59/570099959.db2.gz VKQYRBOXMWISRT-ANULTFPQSA-N 0 0 474.429 2.117 50 5 JEBARN CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cccc([N+](=O)[O-])c4)sc3nc2=O)cc1 ZINC000001853655 194150084 /nfs/dbraw/zinc/15/00/84/194150084.db2.gz LZXACQQJXYTRDG-UYRXBGFRSA-N 0 0 450.476 2.347 50 5 JEBARN COc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1S(=O)(=O)N1CCOCC1 ZINC000003226288 194244210 /nfs/dbraw/zinc/24/42/10/194244210.db2.gz OBGVHBVXSJNCQF-UHFFFAOYSA-N 0 0 478.508 2.486 50 5 JEBARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000003363204 194301600 /nfs/dbraw/zinc/30/16/00/194301600.db2.gz IWTVKMWYQOGVQN-UHFFFAOYSA-N 0 0 476.492 2.422 50 5 JEBARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000003413269 194316325 /nfs/dbraw/zinc/31/63/25/194316325.db2.gz OKRFQVYXCMRWNP-LBPRGKRZSA-N 0 0 489.466 2.013 50 5 JEBARN C[C@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009127200 194553810 /nfs/dbraw/zinc/55/38/10/194553810.db2.gz LKVFMDYMASCAOF-AWEZNQCLSA-N 0 0 476.511 2.417 50 5 JEBARN CNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)c2cccn2C)cc1[N+](=O)[O-] ZINC000009224310 194610884 /nfs/dbraw/zinc/61/08/84/194610884.db2.gz FZIIJIOVQDCRGX-UHFFFAOYSA-N 0 0 464.434 2.319 50 5 JEBARN CCOC(=O)C1=C(COC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])NC(=O)N[C@H]1C ZINC000009224326 194611020 /nfs/dbraw/zinc/61/10/20/194611020.db2.gz GTQKYHIKCYIQJA-VIFPVBQESA-N 0 0 460.365 2.087 50 5 JEBARN COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1 ZINC000009335252 194696601 /nfs/dbraw/zinc/69/66/01/194696601.db2.gz RLPXOCMWKAKWOV-UHFFFAOYSA-N 0 0 483.524 2.248 50 5 JEBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cc2c3c(c1)CCCN3C(=O)C2 ZINC000009353350 194708837 /nfs/dbraw/zinc/70/88/37/194708837.db2.gz LZKBYASFGMRCSZ-UHFFFAOYSA-N 0 0 465.462 2.306 50 5 JEBARN CCN(C(=O)COC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 ZINC000009612423 194817501 /nfs/dbraw/zinc/81/75/01/194817501.db2.gz NTHUNBPDHLUPDP-KRWDZBQOSA-N 0 0 467.544 2.024 50 5 JEBARN C[C@@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000009631975 194830484 /nfs/dbraw/zinc/83/04/84/194830484.db2.gz OKQUYTWGSPRVMR-CQSZACIVSA-N 0 0 457.439 2.387 50 5 JEBARN O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009715629 194913694 /nfs/dbraw/zinc/91/36/94/194913694.db2.gz DBCBWECHVLWARE-UHFFFAOYSA-N 0 0 460.512 2.468 50 5 JEBARN CCCN(CC1CC1)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000012632540 195064585 /nfs/dbraw/zinc/06/45/85/195064585.db2.gz BAQKAZZCCDDOMY-UHFFFAOYSA-N 0 0 494.614 2.481 50 5 JEBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 ZINC000012782657 195125206 /nfs/dbraw/zinc/12/52/06/195125206.db2.gz LMSCZFKKAWHLPK-UHFFFAOYSA-N 0 0 451.476 2.415 50 5 JEBARN C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000012878053 195167230 /nfs/dbraw/zinc/16/72/30/195167230.db2.gz UUTUJTKEDZIAQD-ZIAGYGMSSA-N 0 0 455.423 2.289 50 5 JEBARN O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020616817 195188390 /nfs/dbraw/zinc/18/83/90/195188390.db2.gz GMFAQYVZBPZGEK-UHFFFAOYSA-N 0 0 451.483 2.117 50 5 JEBARN COc1ccc(CN2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c(OC)c1OC ZINC000020754158 195215493 /nfs/dbraw/zinc/21/54/93/195215493.db2.gz XHMNODOUIZQLLP-UHFFFAOYSA-N 0 0 465.528 2.436 50 5 JEBARN COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c(OC)c1OC ZINC000020754142 195215579 /nfs/dbraw/zinc/21/55/79/195215579.db2.gz PNDMPTJOOOGJEA-UHFFFAOYSA-N 0 0 465.528 2.436 50 5 JEBARN O=C([C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000021026269 195268718 /nfs/dbraw/zinc/26/87/18/195268718.db2.gz XCGVOUJBAVCWPB-MRXNPFEDSA-N 0 0 485.570 2.138 50 5 JEBARN CCCNC(=O)Cn1cnc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c(C)c2c1=O ZINC000002937431 519882241 /nfs/dbraw/zinc/88/22/41/519882241.db2.gz VHIKWTIEMJXAAR-UHFFFAOYSA-N 0 0 459.484 2.462 50 5 JEBARN CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C)c1cccc([N+](=O)[O-])c1 ZINC000012413227 520843151 /nfs/dbraw/zinc/84/31/51/520843151.db2.gz VWPBKGTWIUCHCB-OAHLLOKOSA-N 0 0 465.509 2.481 50 5 JEBARN COC(=O)c1cc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)ccc1Cl ZINC000002875400 521881106 /nfs/dbraw/zinc/88/11/06/521881106.db2.gz SKBLZHCZTALHFJ-UHFFFAOYSA-N 0 0 471.875 2.448 50 5 JEBARN COc1cc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc(OC)c1OC ZINC000019852901 522383287 /nfs/dbraw/zinc/38/32/87/522383287.db2.gz ZNQDQJNEHYJMBJ-UHFFFAOYSA-N 0 0 451.501 2.127 50 5 JEBARN COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000019851784 522820283 /nfs/dbraw/zinc/82/02/83/522820283.db2.gz RXGKITGYVIETBA-UHFFFAOYSA-N 0 0 451.501 2.127 50 5 JEBARN COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)CCCC1 ZINC000024979224 522837418 /nfs/dbraw/zinc/83/74/18/522837418.db2.gz RXEVTDAMRBCLQU-UHFFFAOYSA-N 0 0 473.935 2.251 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000006243414 522873503 /nfs/dbraw/zinc/87/35/03/522873503.db2.gz JUZVWMGUPMDDSL-VOMPUTFMSA-N 0 0 465.487 2.325 50 5 JEBARN CCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020215126 523190090 /nfs/dbraw/zinc/19/00/90/523190090.db2.gz OCQAXUXXLAQQHM-UHFFFAOYSA-N 0 0 486.554 2.294 50 5 JEBARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1cccs1 ZINC000016805492 523968988 /nfs/dbraw/zinc/96/89/88/523968988.db2.gz HOGDRBSEZLRPAF-GTVARFKMSA-N 0 0 485.543 2.395 50 5 JEBARN Cc1c(CCOC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(C)n1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000008762086 525703248 /nfs/dbraw/zinc/70/32/48/525703248.db2.gz YIYLFIQIOZXJKV-UHFFFAOYSA-N 0 0 454.395 2.400 50 5 JEBARN COc1cccc(N2C(=O)C[C@H](c3c4cc([N+](=O)[O-])ccc4oc(=O)c3C(N)=S)C2=O)c1 ZINC000021658717 526139626 /nfs/dbraw/zinc/13/96/26/526139626.db2.gz YXPBVGKRRUVCKI-CQSZACIVSA-N 0 0 453.432 2.391 50 5 JEBARN Cc1cc(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)on1 ZINC000048311843 526254410 /nfs/dbraw/zinc/25/44/10/526254410.db2.gz SMRORYNLMGNKOE-UHFFFAOYSA-N 0 0 463.516 2.028 50 5 JEBARN O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000008941856 526699462 /nfs/dbraw/zinc/69/94/62/526699462.db2.gz BBUHSXKPPYFZLR-UHFFFAOYSA-N 0 0 472.523 2.258 50 5 JEBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC(=O)OCC(=O)c1ccc(Cl)cc1Cl ZINC000003000306 526718523 /nfs/dbraw/zinc/71/85/23/526718523.db2.gz QQGPCIGXAFPPPX-UHFFFAOYSA-N 0 0 494.243 2.040 50 5 JEBARN O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000008670552 526908722 /nfs/dbraw/zinc/90/87/22/526908722.db2.gz NJHSJQIEBNIAKZ-UHFFFAOYSA-N 0 0 477.495 2.330 50 5 JEBARN O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2n1CN(c1ccc(I)cc1)CN=2 ZINC000001865738 553998916 /nfs/dbraw/zinc/99/89/16/553998916.db2.gz HNNPURQRNJNMLG-SXGWCWSVSA-N 0 0 492.298 2.306 50 5 JEBARN COC(CN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O)OC ZINC000002159371 554073781 /nfs/dbraw/zinc/07/37/81/554073781.db2.gz AWPUNSMXKSJZMR-CVDCTZTESA-N 0 0 464.478 2.380 50 5 biogenic JEBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1ccc(F)c(F)c1 ZINC000002496171 554228318 /nfs/dbraw/zinc/22/83/18/554228318.db2.gz OKSLCMLBMVQZKE-SGWCAAJKSA-N 0 0 482.443 2.492 50 5 JEBARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc([N+](=O)[O-])ccc1F ZINC000002662276 554275553 /nfs/dbraw/zinc/27/55/53/554275553.db2.gz ZEQDNXFDEDKIJJ-UHFFFAOYSA-N 0 0 451.432 2.314 50 5 JEBARN O=C(CN1C(=O)c2ccccc2C1=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002734582 554318568 /nfs/dbraw/zinc/31/85/68/554318568.db2.gz WHKRVYUWHSBHQF-UHFFFAOYSA-N 0 0 472.460 2.119 50 5 JEBARN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1[N+](=O)[O-] ZINC000004089152 554472639 /nfs/dbraw/zinc/47/26/39/554472639.db2.gz IAZMWVRKKXITLM-UHFFFAOYSA-N 0 0 457.512 2.399 50 5 JEBARN CC(=O)OCCOCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000008404565 554576743 /nfs/dbraw/zinc/57/67/43/554576743.db2.gz NBJDGOOUVCQKQD-UHFFFAOYSA-N 0 0 453.429 2.327 50 5 JEBARN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])N[C@@H]1CCCc2ccccc21 ZINC000008755295 554657205 /nfs/dbraw/zinc/65/72/05/554657205.db2.gz KXCLYWVGBMBIRW-LJQANCHMSA-N 0 0 475.523 2.188 50 5 JEBARN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NCC(F)(F)F ZINC000008773159 554672755 /nfs/dbraw/zinc/67/27/55/554672755.db2.gz MSCQRFKUHYXFCC-GFCCVEGCSA-N 0 0 471.841 2.321 50 5 JEBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCCN1CCOCC1 ZINC000008792316 554685776 /nfs/dbraw/zinc/68/57/76/554685776.db2.gz OBHSXQUKZAJDQW-UHFFFAOYSA-N 0 0 456.502 2.419 50 5 biogenic JEBARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCCNc1ccccc1[N+](=O)[O-] ZINC000008825963 554714753 /nfs/dbraw/zinc/71/47/53/554714753.db2.gz LRZWMLRUODPVFJ-UHFFFAOYSA-N 0 0 494.526 2.228 50 5 JEBARN O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1ccc([N+](=O)[O-])cc1 ZINC000009124827 554916349 /nfs/dbraw/zinc/91/63/49/554916349.db2.gz YDHOAAJJNITGDL-INIZCTEOSA-N 0 0 451.432 2.069 50 5 JEBARN CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc1N ZINC000009127264 554922127 /nfs/dbraw/zinc/92/21/27/554922127.db2.gz XREXRJONNNCDKB-UHFFFAOYSA-N 0 0 469.863 2.071 50 5 JEBARN COc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1[N+](=O)[O-] ZINC000009128094 554924393 /nfs/dbraw/zinc/92/43/93/554924393.db2.gz GDMNVBQAXAWFRU-UHFFFAOYSA-N 0 0 476.463 2.430 50 5 JEBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1CCCN1CCOCC1)c2=O ZINC000009304906 555078070 /nfs/dbraw/zinc/07/80/70/555078070.db2.gz BYPCFSSOHOLOCZ-UHFFFAOYSA-N 0 0 478.597 2.222 50 5 JEBARN CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009392316 555156743 /nfs/dbraw/zinc/15/67/43/555156743.db2.gz BPSDVANIWCAMFD-SFHVURJKSA-N 0 0 452.514 2.467 50 5 JEBARN O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N[C@@H]1CCS(=O)(=O)C1 ZINC000009442328 555214322 /nfs/dbraw/zinc/21/43/22/555214322.db2.gz VSTJSQXXWKXHHR-CQSZACIVSA-N 0 0 483.524 2.156 50 5 JEBARN CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)c(=O)n2Cc1ccccc1 ZINC000009466474 555242382 /nfs/dbraw/zinc/24/23/82/555242382.db2.gz JDPCUZOTYSMASK-UHFFFAOYSA-N 0 0 492.492 2.292 50 5 JEBARN CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000009492768 555273326 /nfs/dbraw/zinc/27/33/26/555273326.db2.gz YJOVPBLEBDIGED-UHFFFAOYSA-N 0 0 479.555 2.268 50 5 JEBARN CCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(C)C)NC(=O)N[C@H]1C ZINC000009493673 555276182 /nfs/dbraw/zinc/27/61/82/555276182.db2.gz CKRJFLDZLIIKKW-GTNSWQLSSA-N 0 0 496.904 2.064 50 5 JEBARN O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009508874 555295775 /nfs/dbraw/zinc/29/57/75/555295775.db2.gz AMKRAZDIFKCKJG-UHFFFAOYSA-N 0 0 477.543 2.224 50 5 JEBARN CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000009518681 555314280 /nfs/dbraw/zinc/31/42/80/555314280.db2.gz WDMAMRUTMLXGSL-UHFFFAOYSA-N 0 0 477.524 2.450 50 5 JEBARN O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009545242 555337955 /nfs/dbraw/zinc/33/79/55/555337955.db2.gz JLIYFWIEAKDHSZ-UHFFFAOYSA-N 0 0 461.427 2.347 50 5 JEBARN CCOc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000009670698 555388092 /nfs/dbraw/zinc/38/80/92/555388092.db2.gz RMOZJXHYTBVEFS-UHFFFAOYSA-N 0 0 463.512 2.296 50 5 JEBARN CS(=O)(=O)c1ccc(CC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000009596932 555413386 /nfs/dbraw/zinc/41/33/86/555413386.db2.gz GSLBMCWPENZTQT-UHFFFAOYSA-N 0 0 481.533 2.469 50 5 JEBARN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C ZINC000009630703 555458484 /nfs/dbraw/zinc/45/84/84/555458484.db2.gz FQAOQRXWUQTLAA-UHFFFAOYSA-N 0 0 488.482 2.431 50 5 JEBARN Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c([N+](=O)[O-])cc1C ZINC000009630839 555458822 /nfs/dbraw/zinc/45/88/22/555458822.db2.gz HJIPTWIEQAVRGX-DJJJIMSYSA-N 0 0 499.929 2.075 50 5 JEBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019832035 555505687 /nfs/dbraw/zinc/50/56/87/555505687.db2.gz LGKWLDSACSTQFE-YDWXAUTNSA-N 0 0 479.493 2.490 50 5 JEBARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009980846 555581305 /nfs/dbraw/zinc/58/13/05/555581305.db2.gz ZOBKMAJXRJGAOU-GFCCVEGCSA-N 0 0 455.876 2.487 50 5 JEBARN O=C(CNc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000014095628 555688168 /nfs/dbraw/zinc/68/81/68/555688168.db2.gz CYKNXXWQWWQWDU-UHFFFAOYSA-N 0 0 454.892 2.320 50 5 JEBARN CNC(=O)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1 ZINC000014248082 555751481 /nfs/dbraw/zinc/75/14/81/555751481.db2.gz BEGMGNOFJZIOEG-UHFFFAOYSA-N 0 0 488.566 2.322 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000020281299 555751936 /nfs/dbraw/zinc/75/19/36/555751936.db2.gz DPZHOXBVVRRWCX-CQSZACIVSA-N 0 0 463.497 2.400 50 5 JEBARN CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000011073856 555757898 /nfs/dbraw/zinc/75/78/98/555757898.db2.gz BJLIWWSRHXACKV-QFIPXVFZSA-N 0 0 454.439 2.186 50 5 JEBARN O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O ZINC000022238476 555894888 /nfs/dbraw/zinc/89/48/88/555894888.db2.gz LFSKLTVAKZHNBS-UHFFFAOYSA-N 0 0 463.387 2.111 50 5 JEBARN Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000015311188 555896032 /nfs/dbraw/zinc/89/60/32/555896032.db2.gz DLUVKCRCEXYPDN-UHFFFAOYSA-N 0 0 490.538 2.013 50 5 JEBARN O=C(NCCn1ncc2c1ncn(Cc1cccc([N+](=O)[O-])c1)c2=O)c1ccc(F)cc1F ZINC000012071928 555901875 /nfs/dbraw/zinc/90/18/75/555901875.db2.gz CVSSWQGQADSIOE-UHFFFAOYSA-N 0 0 454.393 2.258 50 5 JEBARN O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015604256 555918119 /nfs/dbraw/zinc/91/81/19/555918119.db2.gz COYAMBLSOPBSHQ-SFHVURJKSA-N 0 0 451.888 2.085 50 5 JEBARN Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000012342408 555955197 /nfs/dbraw/zinc/95/51/97/555955197.db2.gz DGGBBFRKBMEGIC-UHFFFAOYSA-N 0 0 481.552 2.105 50 5 JEBARN O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000022909164 555966873 /nfs/dbraw/zinc/96/68/73/555966873.db2.gz WGOOAUBYCNSQBA-UHFFFAOYSA-N 0 0 473.555 2.093 50 5 JEBARN O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000015746017 555984422 /nfs/dbraw/zinc/98/44/22/555984422.db2.gz TWTBHSYSRDUGQV-UHFFFAOYSA-N 0 0 450.492 2.081 50 5 JEBARN COc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000012528766 555997604 /nfs/dbraw/zinc/99/76/04/555997604.db2.gz GAJGUNCBLFEMQA-UHFFFAOYSA-N 0 0 467.525 2.355 50 5 JEBARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000012541570 556015573 /nfs/dbraw/zinc/01/55/73/556015573.db2.gz XCELRMWUMKIRJX-SFHVURJKSA-N 0 0 453.448 2.219 50 5 JEBARN CNc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)cc3)CC2)cc1[N+](=O)[O-] ZINC000012553432 556037313 /nfs/dbraw/zinc/03/73/13/556037313.db2.gz RUOBKHBKVFYFJN-UHFFFAOYSA-N 0 0 476.555 2.405 50 5 JEBARN Cn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2 ZINC000015936392 556074157 /nfs/dbraw/zinc/07/41/57/556074157.db2.gz KVJJBSOKAJSMGQ-UHFFFAOYSA-N 0 0 467.507 2.245 50 5 JEBARN C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012982766 556176125 /nfs/dbraw/zinc/17/61/25/556176125.db2.gz OGZDWHMDSGJBIN-INIZCTEOSA-N 0 0 458.540 2.417 50 5 JEBARN Cc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccccc1 ZINC000025157306 556197566 /nfs/dbraw/zinc/19/75/66/556197566.db2.gz SULMGWGPQCQISS-UHFFFAOYSA-N 0 0 493.549 2.443 50 5 JEBARN CCCCn1c(N)c(N(C)C(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(=O)[nH]c1=O ZINC000013039715 556241030 /nfs/dbraw/zinc/24/10/30/556241030.db2.gz RUHXUOGLXDADRX-UHFFFAOYSA-N 0 0 458.519 2.340 50 5 JEBARN CC(C)CSc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C(N)=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000029122465 556347205 /nfs/dbraw/zinc/34/72/05/556347205.db2.gz UKMSSSNJJDHGPX-LJQANCHMSA-N 0 0 481.552 2.391 50 5 JEBARN Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000030957119 556389928 /nfs/dbraw/zinc/38/99/28/556389928.db2.gz QUWNSJULAHSVCD-UHFFFAOYSA-N 0 0 477.587 2.448 50 5 JEBARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009545015 562956549 /nfs/dbraw/zinc/95/65/49/562956549.db2.gz DXPYSQOXRBVWRS-YBJDMEARSA-N 0 0 482.902 2.308 50 5 JEBARN C[C@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(CCCN2CCOCC2)c1=N)c1ccccc1 ZINC000008433219 569589570 /nfs/dbraw/zinc/58/95/70/569589570.db2.gz ZOALHSBJALBQRP-IBGZPJMESA-N 0 0 486.576 2.342 50 5 JEBARN O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000034854169 569667271 /nfs/dbraw/zinc/66/72/71/569667271.db2.gz FDXRCZCUWZVLLH-UHFFFAOYSA-N 0 0 483.344 2.302 50 5 JEBARN CN(C)C(=O)CN1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 ZINC000034894779 569669483 /nfs/dbraw/zinc/66/94/83/569669483.db2.gz UXSOOKFQWGCWDG-UHFFFAOYSA-N 0 0 471.480 2.062 50 5 JEBARN CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286281 569683913 /nfs/dbraw/zinc/68/39/13/569683913.db2.gz UYIXVYIEIQHOSD-LJQANCHMSA-N 0 0 460.487 2.041 50 5 JEBARN Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000089591189 569719021 /nfs/dbraw/zinc/71/90/21/569719021.db2.gz IHLPGJXCRGSBGG-UHFFFAOYSA-N 0 0 453.904 2.469 50 5 JEBARN O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000089773123 569719690 /nfs/dbraw/zinc/71/96/90/569719690.db2.gz PVRCMAZRNHSNPU-TXEJJXNPSA-N 0 0 457.361 2.271 50 5 JEBARN C[C@@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccc(F)cc1 ZINC000089904783 569720385 /nfs/dbraw/zinc/72/03/85/569720385.db2.gz RQPCBNTZXXTAFH-HZPDHXFCSA-N 0 0 464.519 2.306 50 5 JEBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1C(C)C ZINC000096203605 569737672 /nfs/dbraw/zinc/73/76/72/569737672.db2.gz WHFXYLRGXMISPG-UHFFFAOYSA-N 0 0 481.531 2.290 50 5 JEBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1C ZINC000096203818 569737779 /nfs/dbraw/zinc/73/77/79/569737779.db2.gz OSZYWRIPBYCTME-XJKSGUPXSA-N 0 0 495.558 2.415 50 5 JEBARN CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NC3CC3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035965076 569738311 /nfs/dbraw/zinc/73/83/11/569738311.db2.gz KMWXKEFFCCHTSM-YLJYHZDGSA-N 0 0 455.515 2.471 50 5 JEBARN O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000036321652 569763432 /nfs/dbraw/zinc/76/34/32/569763432.db2.gz UZSGIVYVNMBHFO-UHFFFAOYSA-N 0 0 456.883 2.332 50 5 JEBARN CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100821182 569771243 /nfs/dbraw/zinc/77/12/43/569771243.db2.gz DYZUGAPJSBJDIM-MRCUWXFGSA-N 0 0 476.536 2.393 50 5 JEBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1cccnc1 ZINC000101177341 569786192 /nfs/dbraw/zinc/78/61/92/569786192.db2.gz OTRZPWVMQFOXSD-YVBXHBEMSA-N 0 0 473.489 2.141 50 5 JEBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1ccncc1 ZINC000101177350 569786273 /nfs/dbraw/zinc/78/62/73/569786273.db2.gz SPHCUCDEPCCDCF-YVBXHBEMSA-N 0 0 473.489 2.141 50 5 JEBARN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 ZINC000101590045 569801537 /nfs/dbraw/zinc/80/15/37/569801537.db2.gz DTYNHRLKOWVXPW-NMIHRBCNSA-N 0 0 488.456 2.425 50 5 JEBARN O=C(Cn1ccc([N+](=O)[O-])n1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 ZINC000040139076 569817573 /nfs/dbraw/zinc/81/75/73/569817573.db2.gz GTRZEYMTHONBSR-UHFFFAOYSA-N 0 0 487.494 2.243 50 5 JEBARN C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccn4)C[C@@H]23)C[C@@H](C)O1 ZINC000169681755 569870842 /nfs/dbraw/zinc/87/08/42/569870842.db2.gz OLMXLUCELHSVKT-PCBBRVBVSA-N 0 0 451.527 2.493 50 5 JEBARN 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Cn1ccnc1[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000017590148 527455762 /nfs/dbraw/zinc/45/57/62/527455762.db2.gz CEUMHUYMXUYPOO-NRFANRHFSA-N 0 0 470.555 2.466 50 5 JEBARN Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-] ZINC000012527327 527468839 /nfs/dbraw/zinc/46/88/39/527468839.db2.gz XHTHXLPPZOYTRV-UHFFFAOYSA-N 0 0 469.317 2.086 50 5 JEBARN O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1)c1ccco1 ZINC000020486204 527534242 /nfs/dbraw/zinc/53/42/42/527534242.db2.gz JDHBISNDEKWQPZ-UHFFFAOYSA-N 0 0 498.930 2.456 50 5 JEBARN O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CN(c1ccc(I)cc1)CN=2 ZINC000002344336 554157835 /nfs/dbraw/zinc/15/78/35/554157835.db2.gz PTQPRZAGWCJWOW-SXGWCWSVSA-N 0 0 492.298 2.306 50 5 JEBARN O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCN(c2ccccc2)CC1 ZINC000002786743 554344839 /nfs/dbraw/zinc/34/48/39/554344839.db2.gz YXWSHBVVAPJWCA-SFHVURJKSA-N 0 0 458.540 2.344 50 5 JEBARN Cc1nn(CCNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)c(C)c1[N+](=O)[O-] ZINC000002794222 554349887 /nfs/dbraw/zinc/34/98/87/554349887.db2.gz RCBLUTFRNNCOOM-UHFFFAOYSA-N 0 0 464.331 2.395 50 5 JEBARN CCOC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000002864300 554390483 /nfs/dbraw/zinc/39/04/83/554390483.db2.gz PFQNAWMQXMQQHI-UHFFFAOYSA-N 0 0 451.457 2.185 50 5 JEBARN O=[N+]([O-])c1cc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2c(c1)COCO2 ZINC000008780278 554677503 /nfs/dbraw/zinc/67/75/03/554677503.db2.gz FBQGUAJWVDUWFY-UHFFFAOYSA-N 0 0 453.498 2.170 50 5 JEBARN CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000008825930 554714756 /nfs/dbraw/zinc/71/47/56/554714756.db2.gz JBENBVKUICFQIX-UHFFFAOYSA-N 0 0 497.913 2.284 50 5 JEBARN COC(=O)c1ccc(N2CCN(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c([N+](=O)[O-])c1 ZINC000008873557 554770450 /nfs/dbraw/zinc/77/04/50/554770450.db2.gz PXAXQBWGAQDTHH-UHFFFAOYSA-N 0 0 455.427 2.066 50 5 JEBARN 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000008406315 554576741 /nfs/dbraw/zinc/57/67/41/554576741.db2.gz LMIHGGJSPGROPX-KEBMYNNESA-N 0 0 493.497 2.435 50 5 JEBARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000008765591 554666281 /nfs/dbraw/zinc/66/62/81/554666281.db2.gz FDQGQIQOOURLDD-RZXXJPOTSA-N 0 0 495.513 2.334 50 5 JEBARN COc1ccc2c3nccc4c5cc(OCC(=O)NCCCO)ccc5n(c43)c(=O)c2c1OC ZINC000008792321 554685798 /nfs/dbraw/zinc/68/57/98/554685798.db2.gz BMKXSLMWVVUAHM-UHFFFAOYSA-N 0 0 461.474 2.487 50 5 biogenic JEBARN Cn1c(N)c(C(=O)CSc2nc(-c3cccc([N+](=O)[O-])c3)cn2-c2ccccc2)c(=O)n(C)c1=O ZINC000008826095 554715194 /nfs/dbraw/zinc/71/51/94/554715194.db2.gz DLXPSZUXLYNQPV-UHFFFAOYSA-N 0 0 492.517 2.402 50 5 JEBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCCc2ccccc21 ZINC000008880519 554775796 /nfs/dbraw/zinc/77/57/96/554775796.db2.gz NQIDWXCVTFLLAS-UHFFFAOYSA-N 0 0 454.468 2.406 50 5 JEBARN Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)[O-] ZINC000009086884 554888966 /nfs/dbraw/zinc/88/89/66/554888966.db2.gz OWSQBOSBRUSBEQ-UHFFFAOYSA-O 0 0 474.493 2.228 50 5 JEBARN Cc1cccc(N2CCN3c4ccc([N+](=O)[O-])cc4CC4(C(=O)N(C)C(=O)N(C)C4=O)[C@@H]3C2)c1C ZINC000009089912 554890741 /nfs/dbraw/zinc/89/07/41/554890741.db2.gz CNENLEOVPPNNDF-NRFANRHFSA-N 0 0 477.521 2.500 50 5 JEBARN COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000009095359 554893272 /nfs/dbraw/zinc/89/32/72/554893272.db2.gz BKNMFIMZLTYLLH-UHFFFAOYSA-N 0 0 488.566 2.353 50 5 JEBARN CC(C)CN(C(=O)COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000009127868 554923526 /nfs/dbraw/zinc/92/35/26/554923526.db2.gz PIZBZFOFEQCMLH-CQSZACIVSA-N 0 0 495.476 2.240 50 5 JEBARN CC(C)CN(C(=O)COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000009130640 554930345 /nfs/dbraw/zinc/93/03/45/554930345.db2.gz PIZBZFOFEQCMLH-AWEZNQCLSA-N 0 0 495.476 2.240 50 5 JEBARN Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000009382004 555145643 /nfs/dbraw/zinc/14/56/43/555145643.db2.gz NWSNPOXJUIKMQJ-UHFFFAOYSA-N 0 0 493.505 2.182 50 5 JEBARN COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1[N+](=O)[O-] ZINC000009439914 555210001 /nfs/dbraw/zinc/21/00/01/555210001.db2.gz IVBUAHJMEFGADQ-UHFFFAOYSA-N 0 0 467.481 2.476 50 5 JEBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009469933 555253536 /nfs/dbraw/zinc/25/35/36/555253536.db2.gz SCYQIEOBANOTSJ-UHFFFAOYSA-N 0 0 491.522 2.213 50 5 JEBARN CCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(C)C)NC(=O)N[C@@H]1C ZINC000009493672 555276223 /nfs/dbraw/zinc/27/62/23/555276223.db2.gz CKRJFLDZLIIKKW-DIFFPNOSSA-N 0 0 496.904 2.064 50 5 JEBARN C[C@@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009511208 555300778 /nfs/dbraw/zinc/30/07/78/555300778.db2.gz LRXXSQFMWIBHJA-ZWIJEDICSA-N 0 0 489.506 2.199 50 5 JEBARN O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N[C@H]1CCS(=O)(=O)C1 ZINC000009511232 555300825 /nfs/dbraw/zinc/30/08/25/555300825.db2.gz UKYHACQJNKLBFL-AWEZNQCLSA-N 0 0 450.494 2.206 50 5 JEBARN Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)c([N+](=O)[O-])cc1C ZINC000009562287 555362500 /nfs/dbraw/zinc/36/25/00/555362500.db2.gz LPGSZEWZAYFATR-UHFFFAOYSA-N 0 0 477.495 2.497 50 5 JEBARN Cc1csc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)n1 ZINC000009662928 555370020 /nfs/dbraw/zinc/37/00/20/555370020.db2.gz LURHOHOPLMZPIP-UHFFFAOYSA-N 0 0 495.583 2.236 50 5 JEBARN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000009671292 555390562 /nfs/dbraw/zinc/39/05/62/555390562.db2.gz KUHOVXHNKKWPMY-LJQANCHMSA-N 0 0 450.469 2.412 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1 ZINC000009631283 555459956 /nfs/dbraw/zinc/45/99/56/555459956.db2.gz KKGUQLGBPOWKOL-UHFFFAOYSA-N 0 0 450.473 2.003 50 5 JEBARN CCOC(=O)c1ccc(-n2c(CN3CCC(O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000013574110 555512718 /nfs/dbraw/zinc/51/27/18/555512718.db2.gz YVXAVAPYLXRZNS-UHFFFAOYSA-N 0 0 452.467 2.427 50 5 JEBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019923970 555540556 /nfs/dbraw/zinc/54/05/56/555540556.db2.gz QMJYKEPACXDQLH-NRFANRHFSA-N 0 0 480.477 2.371 50 5 JEBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1 ZINC000020058123 555621987 /nfs/dbraw/zinc/62/19/87/555621987.db2.gz LVCCNLVTWYMBGM-UHFFFAOYSA-N 0 0 489.598 2.158 50 5 JEBARN COCCCN1C(=O)/C(=C\c2cnn(C)c2)N=C1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013959612 555662375 /nfs/dbraw/zinc/66/23/75/555662375.db2.gz FIRQITZADQOLLG-LICLKQGHSA-N 0 0 458.500 2.276 50 5 JEBARN Cc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000010256349 555663376 /nfs/dbraw/zinc/66/33/76/555663376.db2.gz LIXWDBZRUFFLBR-UHFFFAOYSA-N 0 0 458.482 2.318 50 5 JEBARN CCn1c2ccccc2nc1NC(=O)CNS(=O)(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000010650992 555730466 /nfs/dbraw/zinc/73/04/66/555730466.db2.gz LIZOKPCNUFCXDJ-UHFFFAOYSA-N 0 0 472.527 2.482 50 5 JEBARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1 ZINC000010758158 555738570 /nfs/dbraw/zinc/73/85/70/555738570.db2.gz RYTMUOVTHBKIEI-UXBLZVDNSA-N 0 0 487.534 2.301 50 5 JEBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)OC)cc2[N+](=O)[O-])cc1 ZINC000022222741 555885586 /nfs/dbraw/zinc/88/55/86/555885586.db2.gz LNRCFVNRTDKETQ-UHFFFAOYSA-N 0 0 465.484 2.429 50 5 JEBARN O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1 ZINC000022909266 555967188 /nfs/dbraw/zinc/96/71/88/555967188.db2.gz ITWRNPXYVVAFBF-UHFFFAOYSA-N 0 0 487.582 2.483 50 5 JEBARN COc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1S(=O)(=O)N1CCCCC1 ZINC000012532199 556002270 /nfs/dbraw/zinc/00/22/70/556002270.db2.gz GPMXWSACMPATHD-UHFFFAOYSA-N 0 0 451.505 2.230 50 5 JEBARN O=C(Cc1ccc([N+](=O)[O-])cc1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000015786562 556006213 /nfs/dbraw/zinc/00/62/13/556006213.db2.gz JEPUKBWVTPCZJE-UHFFFAOYSA-N 0 0 466.947 2.059 50 5 JEBARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1[N+](=O)[O-] ZINC000012535925 556008498 /nfs/dbraw/zinc/00/84/98/556008498.db2.gz DQTFTTRSSIBLOK-UHFFFAOYSA-N 0 0 460.512 2.446 50 5 JEBARN O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000012557512 556045542 /nfs/dbraw/zinc/04/55/42/556045542.db2.gz FQNKJJJSTCDSPR-UHFFFAOYSA-N 0 0 460.512 2.120 50 5 JEBARN Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-] ZINC000015913039 556065790 /nfs/dbraw/zinc/06/57/90/556065790.db2.gz KJUZJMWNUFPKBY-UHFFFAOYSA-N 0 0 491.522 2.039 50 5 JEBARN Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)ccc1[N+](=O)[O-] ZINC000012737933 556106546 /nfs/dbraw/zinc/10/65/46/556106546.db2.gz BSZKBMXRZBYOSR-UHFFFAOYSA-N 0 0 461.496 2.211 50 5 JEBARN Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3CCN3CCOCC3)c(=O)n2c1 ZINC000016742320 556156845 /nfs/dbraw/zinc/15/68/45/556156845.db2.gz IMIPSDRGKCXAPE-IBGZPJMESA-N 0 0 486.576 2.260 50 5 JEBARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000012998679 556191291 /nfs/dbraw/zinc/19/12/91/556191291.db2.gz ZQJHPMJPYZQGCX-HNNXBMFYSA-N 0 0 452.393 2.451 50 5 JEBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)N1CCC(C)CC1 ZINC000017355415 556259404 /nfs/dbraw/zinc/25/94/04/556259404.db2.gz QNIBSJVLNBRGAB-FQEVSTJZSA-N 0 0 468.576 2.311 50 5 JEBARN CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc([N+](=O)[O-])cc4)sc3nc2=O)cc1 ZINC000026779363 556261524 /nfs/dbraw/zinc/26/15/24/556261524.db2.gz GOXDULFBZYNDEX-CPNJWEJPSA-N 0 0 450.476 2.347 50 5 JEBARN Cn1ccnc1[C@H](NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1 ZINC000029769038 556357339 /nfs/dbraw/zinc/35/73/39/556357339.db2.gz WEMJRNIMWPUEPJ-GOSISDBHSA-N 0 0 453.842 2.484 50 5 JEBARN O=C(CCCNC(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013135009 556365383 /nfs/dbraw/zinc/36/53/83/556365383.db2.gz FFFGBRHDHAIHAS-UHFFFAOYSA-N 0 0 494.957 2.291 50 5 JEBARN COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1[N+](=O)[O-] ZINC000013135078 556365634 /nfs/dbraw/zinc/36/56/34/556365634.db2.gz IJPVVMMISAGVHB-UHFFFAOYSA-N 0 0 461.452 2.179 50 5 JEBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NNS(=O)(=O)c1cccc(Cl)c1 ZINC000013135065 556365659 /nfs/dbraw/zinc/36/56/59/556365659.db2.gz RKFUQJQRNCIKMM-UHFFFAOYSA-N 0 0 460.921 2.338 50 5 JEBARN COc1cc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])C2=O)cc(OC)c1OC ZINC000032814334 556501888 /nfs/dbraw/zinc/50/18/88/556501888.db2.gz DBFQCLUKTMNWDT-JOCHJYFZSA-N 0 0 472.454 2.335 50 5 JEBARN O=[N+]([O-])c1cc2c(cc1S(=O)(=O)N[C@@H](CN1CCOCC1)c1ccccc1)OCCCO2 ZINC000032895553 556525658 /nfs/dbraw/zinc/52/56/58/556525658.db2.gz CNVIUZLVCKVPAC-KRWDZBQOSA-N 0 0 463.512 2.108 50 5 JEBARN CCCCn1c2ncn(CCOC)c2c(=O)n(CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c1=O ZINC000032957974 556571991 /nfs/dbraw/zinc/57/19/91/556571991.db2.gz MBMZBKLTFUVRQQ-UHFFFAOYSA-N 0 0 478.893 2.007 50 5 JEBARN CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000035436229 563120227 /nfs/dbraw/zinc/12/02/27/563120227.db2.gz RMSQJTMULZMTIO-UHFFFAOYSA-N 0 0 450.542 2.262 50 5 JEBARN Cc1ccc(-c2c3c(c4n2CCO[C@H]4c2ccc(O)cc2O)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787607 569627993 /nfs/dbraw/zinc/62/79/93/569627993.db2.gz BQZXMJYSJCMBNJ-QFIPXVFZSA-N 0 0 478.461 2.453 50 5 JEBARN O=C(Cc1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C1 ZINC000034797198 569660940 /nfs/dbraw/zinc/66/09/40/569660940.db2.gz SKJVHPLYPLMJMT-UHFFFAOYSA-N 0 0 488.548 2.403 50 5 JEBARN O=C(CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccc3F)[C@H]2C1)N1CCCC1 ZINC000035870823 569718500 /nfs/dbraw/zinc/71/85/00/569718500.db2.gz WUUPDQGEYFBMLW-ZJSXRUAMSA-N 0 0 495.555 2.336 50 5 JEBARN CCn1nc(C(=O)NCC(C)C)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203527 569737523 /nfs/dbraw/zinc/73/75/23/569737523.db2.gz MXAJONPWSOQWLB-UHFFFAOYSA-N 0 0 495.558 2.319 50 5 JEBARN CCn1nc(C(=O)N2CCOCC2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203534 569737597 /nfs/dbraw/zinc/73/75/97/569737597.db2.gz AOQHEMVARQPISP-UHFFFAOYSA-N 0 0 481.531 2.071 50 5 JEBARN COc1ccc(Cn2c(=N)c(C(=O)NC[C@H]3CCCO3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100558717 569764618 /nfs/dbraw/zinc/76/46/18/569764618.db2.gz REVGSMFILFTBCB-GOSISDBHSA-N 0 0 459.506 2.094 50 5 biogenic JEBARN COc1ccc(CCn2c(=N)c(C(=O)NC[C@@H]3CCCO3)cc3c2nc2ccccn2c3=O)cc1 ZINC000101037042 569780356 /nfs/dbraw/zinc/78/03/56/569780356.db2.gz FNVLHHDBLFNNAM-IBGZPJMESA-N 0 0 473.533 2.289 50 5 JEBARN N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 ZINC000101043377 569780484 /nfs/dbraw/zinc/78/04/84/569780484.db2.gz LNNGLDGFKVZVNL-UHFFFAOYSA-N 0 0 469.457 2.429 50 5 JEBARN COCCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101142060 569784249 /nfs/dbraw/zinc/78/42/49/569784249.db2.gz IOYWXSXMBBQDQP-UHFFFAOYSA-N 0 0 475.549 2.455 50 5 JEBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)c1ccncc1 ZINC000101177346 569786194 /nfs/dbraw/zinc/78/61/94/569786194.db2.gz SPHCUCDEPCCDCF-REJWMCECSA-N 0 0 473.489 2.141 50 5 JEBARN CC(C)(C)C(=O)Nc1nccnc1C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000037575493 569796042 /nfs/dbraw/zinc/79/60/42/569796042.db2.gz RMRWHQSUAOHKFB-UHFFFAOYSA-N 0 0 454.487 2.404 50 5 JEBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101440066 569797613 /nfs/dbraw/zinc/79/76/13/569797613.db2.gz BQNHQBRVGFUITN-OAQYLSRUSA-N 0 0 499.549 2.424 50 5 JEBARN O=C(NCCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@H]12 ZINC000104920212 569847419 /nfs/dbraw/zinc/84/74/19/569847419.db2.gz LGHGKUKMMQNBHB-UKILVPOCSA-N 0 0 497.571 2.440 50 5 JEBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=CC=C[C@@H]23)C1O ZINC000199122455 569873958 /nfs/dbraw/zinc/87/39/58/569873958.db2.gz PRZYYZUUSIPASJ-KNTRFNDTSA-N 0 0 464.409 2.339 50 5 JEBARN C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@H]2C1 ZINC000245329209 570066192 /nfs/dbraw/zinc/06/61/92/570066192.db2.gz YFDMJGABDQTZBF-YKSBVNFPSA-N 0 0 463.494 2.419 50 5 JEBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248133456 570075180 /nfs/dbraw/zinc/07/51/80/570075180.db2.gz YDSDGRPYRSJFHX-LVBDUCALSA-N 0 0 450.426 2.474 50 5 JEBARN COc1ccc(C(=O)C2=C3C(O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@H]3CCCN23)cc1 ZINC000248155746 570075676 /nfs/dbraw/zinc/07/56/76/570075676.db2.gz YXFPVVIKZVIGCR-RCOXNQKVSA-N 0 0 465.462 2.447 50 5 JEBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000252670699 570092187 /nfs/dbraw/zinc/09/21/87/570092187.db2.gz LMIHGGJSPGROPX-NRFANRHFSA-N 0 0 493.497 2.435 50 5 JEBARN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1OC ZINC000253487671 570099874 /nfs/dbraw/zinc/09/98/74/570099874.db2.gz NVZSQWMQUAEVAT-RCOXNQKVSA-N 0 0 476.445 2.209 50 5 JEBARN