smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1c2ccccc2Sc2ccccc21 ZINC000000708683 132229559 /nfs/dbraw/zinc/22/95/59/132229559.db2.gz REQBQWBNCWCEBE-UHFFFAOYSA-N 0 0 431.429 4.020 50 5 IIBARN Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc5ccc(Cl)cc5c(=O)n4c3)CC2)c1 ZINC000002965698 132259705 /nfs/dbraw/zinc/25/97/05/132259705.db2.gz MQDKNUCFYUKZBN-UHFFFAOYSA-N 0 0 446.938 4.080 50 5 IIBARN O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000003879207 132268071 /nfs/dbraw/zinc/26/80/71/132268071.db2.gz UHIXKYFUSYYACL-UHFFFAOYSA-N 0 0 438.311 4.409 50 5 IIBARN COc1cc(-c2noc(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000008586995 132282543 /nfs/dbraw/zinc/28/25/43/132282543.db2.gz QNYONGKJRQMCIP-UHFFFAOYSA-N 0 0 440.456 4.328 50 5 IIBARN C[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)c2C(N)=O)C1 ZINC000013101876 132344463 /nfs/dbraw/zinc/34/44/63/132344463.db2.gz YQPDOOHWTYNGJD-ZDUSSCGKSA-N 0 0 442.541 4.123 50 5 IIBARN CC(=O)Nc1ccc(Nc2nc(C)nc(Nc3ccc(NC(C)=O)cc3)c2[N+](=O)[O-])cc1 ZINC000015658837 519727717 /nfs/dbraw/zinc/72/77/17/519727717.db2.gz MRMPXTAQTIIOHX-UHFFFAOYSA-N 0 0 435.444 4.097 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000022023052 520398121 /nfs/dbraw/zinc/39/81/21/520398121.db2.gz IBBPFABPUAVVBO-NIKJXXLKSA-N 0 0 435.480 4.394 50 5 IIBARN CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000013944035 520498572 /nfs/dbraw/zinc/49/85/72/520498572.db2.gz WHBVZGUHPOQPFV-UHFFFAOYSA-N 0 0 447.557 4.367 50 5 IIBARN CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(CC)CC2)cc1[N+](=O)[O-] ZINC000012858578 520919192 /nfs/dbraw/zinc/91/91/92/520919192.db2.gz HVKAEFGJZFITTE-UHFFFAOYSA-N 0 0 432.908 4.041 50 5 IIBARN CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000020608278 523494109 /nfs/dbraw/zinc/49/41/09/523494109.db2.gz YYQIZMHXEDUTQT-UHFFFAOYSA-N 0 0 428.514 4.330 50 5 IIBARN COc1ccc(CCNc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000020739743 523978227 /nfs/dbraw/zinc/97/82/27/523978227.db2.gz FAEKMDDDJWSKBJ-CDHQVMDDSA-N 0 0 437.496 4.184 50 5 IIBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)cc1OC ZINC000012920746 524040771 /nfs/dbraw/zinc/04/07/71/524040771.db2.gz JAGIREOGOQWVBU-INIZCTEOSA-N 0 0 430.501 4.318 50 5 IIBARN COc1ccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012553794 524046038 /nfs/dbraw/zinc/04/60/38/524046038.db2.gz FMFYMHYDTJKCSE-UHFFFAOYSA-N 0 0 437.418 4.155 50 5 IIBARN COc1ccccc1N1C(=N)S/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)C1=O ZINC000012371763 524534249 /nfs/dbraw/zinc/53/42/49/524534249.db2.gz ZQASJJHGVGVFOH-OXHXXULQSA-N 0 0 434.271 4.422 50 5 IIBARN COc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1[N+](=O)[O-] ZINC000012855351 524626098 /nfs/dbraw/zinc/62/60/98/524626098.db2.gz IATCUBWTAJHWJE-UHFFFAOYSA-N 0 0 432.601 4.114 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000012821834 525465862 /nfs/dbraw/zinc/46/58/62/525465862.db2.gz ZZNSQARPAYOEFB-UHFFFAOYSA-N 0 0 433.464 4.248 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000002982131 526081641 /nfs/dbraw/zinc/08/16/41/526081641.db2.gz IDHVYHYPTHBARI-OAHLLOKOSA-N 0 0 425.388 4.364 50 5 IIBARN C[C@H]1CCCN(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)C1 ZINC000012699179 526265058 /nfs/dbraw/zinc/26/50/58/526265058.db2.gz SSAGXAJRMYOMLE-AWEZNQCLSA-N 0 0 428.489 4.423 50 5 IIBARN O=C(CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012579054 526385112 /nfs/dbraw/zinc/38/51/12/526385112.db2.gz OMWBPUSQSPOBJH-UHFFFAOYSA-N 0 0 427.200 4.167 50 5 IIBARN O=C(Oc1csc(=S)n1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001849305 526448468 /nfs/dbraw/zinc/44/84/68/526448468.db2.gz KRLNZURDWRTOJN-UHFFFAOYSA-N 0 0 431.407 4.003 50 5 IIBARN O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000000998407 526669895 /nfs/dbraw/zinc/66/98/95/526669895.db2.gz WRVNFBQYLYVCTN-UHFFFAOYSA-N 0 0 441.871 4.383 50 5 IIBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1 ZINC000020739030 527118596 /nfs/dbraw/zinc/11/85/96/527118596.db2.gz GPSHZXCUXNJOEH-OALUTQOASA-N 0 0 432.480 4.410 50 5 IIBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000012738313 527132120 /nfs/dbraw/zinc/13/21/20/527132120.db2.gz XWFVTNGDUILHPP-UHFFFAOYSA-N 0 0 434.839 4.259 50 5 IIBARN O=[N+]([O-])c1cc(-c2nc(-c3cccnc3)no2)ccc1N1CCN(c2ccccc2)CC1 ZINC000020897893 527324375 /nfs/dbraw/zinc/32/43/75/527324375.db2.gz PHKIVSTYRQSPHB-UHFFFAOYSA-N 0 0 428.452 4.033 50 5 IIBARN O=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1N1CCN(c2ccccc2)CC1 ZINC000020894450 527324594 /nfs/dbraw/zinc/32/45/94/527324594.db2.gz HHLYMDFVGOHSRC-UHFFFAOYSA-N 0 0 428.452 4.033 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)ccc1Cl ZINC000012870341 527339263 /nfs/dbraw/zinc/33/92/63/527339263.db2.gz SPEFYNGZPCWOIH-LBPRGKRZSA-N 0 0 437.930 4.426 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)ccc1Cl ZINC000012870335 527339928 /nfs/dbraw/zinc/33/99/28/527339928.db2.gz SPEFYNGZPCWOIH-GFCCVEGCSA-N 0 0 437.930 4.426 50 5 IIBARN O=C(NC1CCCCCCC1)c1cccn2c(=O)c3cc(Br)ccc3nc12 ZINC000002957442 527522205 /nfs/dbraw/zinc/52/22/05/527522205.db2.gz MGXJZCFZZNYUNO-UHFFFAOYSA-N 0 0 428.330 4.453 50 5 IIBARN CCOC(=O)C1CCN(c2ccc(C(=O)Nc3ccc(CC)cc3)cc2[N+](=O)[O-])CC1 ZINC000004668680 535603264 /nfs/dbraw/zinc/60/32/64/535603264.db2.gz LWFJZEICSFCWEU-UHFFFAOYSA-N 0 0 425.485 4.189 50 5 IIBARN COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])cc1OC(F)F ZINC000010546922 555877620 /nfs/dbraw/zinc/87/76/20/555877620.db2.gz DJNMEBFTVDYJRU-LBPRGKRZSA-N 0 0 446.410 4.101 50 5 IIBARN CC(=O)c1ccc(N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000032828964 556413550 /nfs/dbraw/zinc/41/35/50/556413550.db2.gz NCTRGNPSPUQHHF-UHFFFAOYSA-N 0 0 438.362 4.051 50 5 IIBARN O=[N+]([O-])c1c(F)cccc1S(=O)(=O)N1CCCN(Cc2ccccc2)c2ccccc21 ZINC000072294546 556510805 /nfs/dbraw/zinc/51/08/05/556510805.db2.gz AQSOLWJMKRNDTI-UHFFFAOYSA-N 0 0 441.484 4.340 50 5 IIBARN COc1cc2ccccc2cc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000015821486 556553669 /nfs/dbraw/zinc/55/36/69/556553669.db2.gz GMOGKFIMKMQLOY-UHFFFAOYSA-N 0 0 425.872 4.372 50 5 IIBARN Cc1ccc(C(=O)Nc2cc(NC(=O)CN3CCCC[C@@H]3C)ccc2F)cc1[N+](=O)[O-] ZINC000032931690 556674857 /nfs/dbraw/zinc/67/48/57/556674857.db2.gz RRNWDJSHZYDHLZ-HNNXBMFYSA-N 0 0 428.464 4.108 50 5 IIBARN O=C(NCc1ccc(Oc2cccc(F)c2)nc1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000060323192 556685122 /nfs/dbraw/zinc/68/51/22/556685122.db2.gz HGCGSVCLLCBFCJ-UHFFFAOYSA-N 0 0 433.399 4.037 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013571317 556697923 /nfs/dbraw/zinc/69/79/23/556697923.db2.gz MDHZDXJPBFYMLT-NIJIEXERSA-N 0 0 433.489 4.032 50 5 IIBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 ZINC000013882251 556748498 /nfs/dbraw/zinc/74/84/98/556748498.db2.gz VMMDEMKEAURXQS-ORMMXULVSA-N 0 0 436.299 4.427 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732352 556980649 /nfs/dbraw/zinc/98/06/49/556980649.db2.gz UCKQUOYGFUKWRC-QNIAMRLHSA-N 0 0 445.450 4.110 50 5 IIBARN CCOCc1c2ccccc2oc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000011242948 556997027 /nfs/dbraw/zinc/99/70/27/556997027.db2.gz KRWZVAADRXLEBX-UHFFFAOYSA-N 0 0 432.816 4.326 50 5 IIBARN Cn1c(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)nnc1-c1ccccc1Cl ZINC000048325105 557066009 /nfs/dbraw/zinc/06/60/09/557066009.db2.gz WBCBGNUYPLEJPG-UHFFFAOYSA-N 0 0 428.861 4.386 50 5 IIBARN CCOCCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)CCSc1ccccc1 ZINC000100873768 557196477 /nfs/dbraw/zinc/19/64/77/557196477.db2.gz SICTZHWWEZMJPZ-MRCUWXFGSA-N 0 0 431.539 4.257 50 5 IIBARN COc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)c([N+](=O)[O-])c1 ZINC000014137201 557308931 /nfs/dbraw/zinc/30/89/31/557308931.db2.gz QXIKTSBJZDBEMX-UHFFFAOYSA-N 0 0 442.419 4.022 50 5 IIBARN Cc1ccc(-c2csc(NC(=O)c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000014376225 557336901 /nfs/dbraw/zinc/33/69/01/557336901.db2.gz XAWCDVXBLMKEQT-UHFFFAOYSA-N 0 0 437.525 4.031 50 5 IIBARN Cn1cc([C@@H](CC(=O)NCCc2ccccn2)c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000106798215 557532713 /nfs/dbraw/zinc/53/27/13/557532713.db2.gz ZZNQDHVIFVKFPH-QFIPXVFZSA-N 0 0 428.492 4.362 50 5 IIBARN Cc1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c(Br)c1 ZINC000000853619 557830639 /nfs/dbraw/zinc/83/06/39/557830639.db2.gz APLRAJMMZXAJBO-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000000876300 557848197 /nfs/dbraw/zinc/84/81/97/557848197.db2.gz OZWQCCSAZVYNSH-UHFFFAOYSA-N 0 0 447.904 4.169 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1[N+](=O)[O-] ZINC000000881990 557851358 /nfs/dbraw/zinc/85/13/58/557851358.db2.gz RBAQFDWYNVKSBQ-UHFFFAOYSA-N 0 0 438.303 4.110 50 5 IIBARN Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000002970211 562931360 /nfs/dbraw/zinc/93/13/60/562931360.db2.gz PRASHQQRBNZTKU-UHFFFAOYSA-N 0 0 428.164 4.384 50 5 aggregator IIBARN CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C ZINC000001075298 568654889 /nfs/dbraw/zinc/65/48/89/568654889.db2.gz BNAXTYLKDKEZGI-SFHVURJKSA-N 0 0 425.514 4.143 50 5 IIBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ccc(OC(F)(F)Cl)cc1 ZINC000001107122 568659229 /nfs/dbraw/zinc/65/92/29/568659229.db2.gz GEYIUBDFTZCESK-UHFFFAOYSA-N 0 0 428.804 4.370 50 5 IIBARN O=[N+]([O-])c1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCCCCC3)o2)c1 ZINC000001131855 568661523 /nfs/dbraw/zinc/66/15/23/568661523.db2.gz ACIOLPCBUGCVHD-UHFFFAOYSA-N 0 0 427.482 4.463 50 5 IIBARN O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000001156320 568663890 /nfs/dbraw/zinc/66/38/90/568663890.db2.gz FZHKVBHAPROUJU-UHFFFAOYSA-N 0 0 435.299 4.348 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000001167855 568664330 /nfs/dbraw/zinc/66/43/30/568664330.db2.gz MCWYDONNOHPNOL-UHFFFAOYSA-N 0 0 448.932 4.374 50 5 IIBARN O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2cccc([N+](=O)[O-])c2)n1 ZINC000001392528 568785335 /nfs/dbraw/zinc/78/53/35/568785335.db2.gz JMRNUSBGEKLLTL-UHFFFAOYSA-N 0 0 427.342 4.012 50 5 IIBARN COC(=O)c1c2c(sc1NC(=O)CCCn1cc([N+](=O)[O-])cn1)C[C@@H](C(C)(C)C)CC2 ZINC000001423436 568793185 /nfs/dbraw/zinc/79/31/85/568793185.db2.gz CPTGDNQZPZEXJB-ZDUSSCGKSA-N 0 0 448.545 4.209 50 5 IIBARN COc1cc(CN(C)C(=O)COc2ccccc2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000015584408 568798853 /nfs/dbraw/zinc/79/88/53/568798853.db2.gz PNWLIXGHORXGJK-UHFFFAOYSA-N 0 0 436.464 4.220 50 5 IIBARN C[C@H](Nc1ccc(C(=O)NCC2(CCO)CCCCC2)cc1[N+](=O)[O-])c1ccccn1 ZINC000084661065 568799831 /nfs/dbraw/zinc/79/98/31/568799831.db2.gz QMDCERKYZUKGLJ-KRWDZBQOSA-N 0 0 426.517 4.226 50 5 IIBARN CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)c1C ZINC000025988684 568819695 /nfs/dbraw/zinc/81/96/95/568819695.db2.gz LLDVWHUDNMNGPZ-UHFFFAOYSA-N 0 0 428.832 4.171 50 5 IIBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000137493155 568845459 /nfs/dbraw/zinc/84/54/59/568845459.db2.gz UEWFDSYOPMVXMZ-BHDDXSALSA-N 0 0 447.422 4.093 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl ZINC000016227092 568873477 /nfs/dbraw/zinc/87/34/77/568873477.db2.gz DMXNUSUBYZZCTN-UHFFFAOYSA-N 0 0 430.892 4.482 50 5 IIBARN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])o2)cc1 ZINC000001772167 568906196 /nfs/dbraw/zinc/90/61/96/568906196.db2.gz AKMNGWQCACANHV-UHFFFAOYSA-N 0 0 447.447 4.219 50 5 IIBARN COc1cc(OC)cc(N(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247207 568981453 /nfs/dbraw/zinc/98/14/53/568981453.db2.gz GUMJLDIOBUMWEH-UHFFFAOYSA-N 0 0 428.466 4.008 50 5 IIBARN O=C(COC(=O)c1ccc(-c2ccc(O)cc2)cc1)N1CCCc2cc([N+](=O)[O-])ccc21 ZINC000016801141 569162211 /nfs/dbraw/zinc/16/22/11/569162211.db2.gz SINZCTUFROFVAQ-UHFFFAOYSA-N 0 0 432.432 4.104 50 5 IIBARN CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 ZINC000017096577 569172383 /nfs/dbraw/zinc/17/23/83/569172383.db2.gz ZGTZJFHOOGXUSA-CQSZACIVSA-N 0 0 429.542 4.478 50 5 IIBARN COc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037384920 569192287 /nfs/dbraw/zinc/19/22/87/569192287.db2.gz ZQKNAGWFXFCVBW-UHFFFAOYSA-N 0 0 433.399 4.243 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2ncn1Cc1ccccc1Cl ZINC000002246485 569214402 /nfs/dbraw/zinc/21/44/02/569214402.db2.gz JFHYACZARHBIGK-INIZCTEOSA-N 0 0 445.910 4.175 50 5 IIBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000002246720 569214502 /nfs/dbraw/zinc/21/45/02/569214502.db2.gz HQUJRUSTWREKEG-IBGZPJMESA-N 0 0 439.519 4.139 50 5 IIBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)cc1Cl ZINC000002247420 569214602 /nfs/dbraw/zinc/21/46/02/569214602.db2.gz DUTJSFATDJLNQL-INIZCTEOSA-N 0 0 445.910 4.424 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCO4)c2ncn1C1CCCC1 ZINC000002248093 569214736 /nfs/dbraw/zinc/21/47/36/569214736.db2.gz YHTOMMBMAWOPIC-UHFFFAOYSA-N 0 0 425.448 4.127 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002252799 569215041 /nfs/dbraw/zinc/21/50/41/569215041.db2.gz XTCVXBGHXYJWAY-KRWDZBQOSA-N 0 0 445.910 4.175 50 5 IIBARN Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)c1 ZINC000002252848 569215055 /nfs/dbraw/zinc/21/50/55/569215055.db2.gz PURRNVFZEGQYEK-QGZVFWFLSA-N 0 0 425.492 4.079 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000027468414 569215159 /nfs/dbraw/zinc/21/51/59/569215159.db2.gz ZGPOFHBSONXNRK-UHFFFAOYSA-N 0 0 431.857 4.301 50 5 IIBARN 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O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)C12CC3CC(CC(C3)C1)C2 ZINC000008431931 569464178 /nfs/dbraw/zinc/46/41/78/569464178.db2.gz CZZLOZFBQXTPNW-UHFFFAOYSA-N 0 0 438.347 4.387 50 5 IIBARN CCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000008834531 569477955 /nfs/dbraw/zinc/47/79/55/569477955.db2.gz ZXLWMZMQWDZAGA-UHFFFAOYSA-N 0 0 429.480 4.101 50 5 IIBARN CCC(=O)Oc1cn(-c2ccc3c(c2)OCO3)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871230 569480773 /nfs/dbraw/zinc/48/07/73/569480773.db2.gz YLQNLQJQMAFICS-UHFFFAOYSA-N 0 0 428.448 4.433 50 5 IIBARN Cc1ccc(C)c(CN2c3ccccc3[C@](O)(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000008927821 569487274 /nfs/dbraw/zinc/48/72/74/569487274.db2.gz UXRMGQNURNNTDE-RUZDIDTESA-N 0 0 430.460 4.219 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2ccccc2c2cccnc12 ZINC000040105441 569488218 /nfs/dbraw/zinc/48/82/18/569488218.db2.gz CULKMALPOZRLPJ-UHFFFAOYSA-N 0 0 431.404 4.100 50 5 IIBARN COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=S)N[C@H]1c1cc([N+](=O)[O-])c(F)cc1F 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569525778 /nfs/dbraw/zinc/52/57/78/569525778.db2.gz WIVZWPHPNSRLEC-UWJYYQICSA-N 0 0 434.448 4.042 50 5 IIBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccnc2Cl)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009425408 569533201 /nfs/dbraw/zinc/53/32/01/569533201.db2.gz GEUSSIISGRWOND-SFHVURJKSA-N 0 0 425.828 4.488 50 5 IIBARN CCOc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000009441775 569535431 /nfs/dbraw/zinc/53/54/31/569535431.db2.gz JMCJNCJKTQKOIR-FQEVSTJZSA-N 0 0 435.436 4.234 50 5 IIBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc(CN2CCCC2=O)cc1 ZINC000009467534 569538445 /nfs/dbraw/zinc/53/84/45/569538445.db2.gz BNIKOAJINSOHCC-UHFFFAOYSA-N 0 0 427.456 4.426 50 5 IIBARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4[N+](=O)[O-])c(=O)c23)s1 ZINC000009494461 569540955 /nfs/dbraw/zinc/54/09/55/569540955.db2.gz ALKAKPDIEWCVFJ-UHFFFAOYSA-N 0 0 444.469 4.181 50 5 IIBARN COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000009539692 569545668 /nfs/dbraw/zinc/54/56/68/569545668.db2.gz ZGCHEJQCPUPVSO-UHFFFAOYSA-N 0 0 426.494 4.037 50 5 IIBARN CCOc1ccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n32)c([N+](=O)[O-])c1 ZINC000009562898 569547379 /nfs/dbraw/zinc/54/73/79/569547379.db2.gz SFMBATOKBDGNNQ-UHFFFAOYSA-N 0 0 437.481 4.229 50 5 IIBARN CCCCCCC(=O)Nc1ccc2nc3c(nc2c1)[nH]c(=O)n(C1CCCCCC1)c3=O ZINC000009599119 569551139 /nfs/dbraw/zinc/55/11/39/569551139.db2.gz NJYVYYJDGPPELV-UHFFFAOYSA-N 0 0 437.544 4.437 50 5 IIBARN Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000009660488 569556841 /nfs/dbraw/zinc/55/68/41/569556841.db2.gz ALWBCKYNNCZGFK-UHFFFAOYSA-N 0 0 449.854 4.211 50 5 IIBARN O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000010187968 569578774 /nfs/dbraw/zinc/57/87/74/569578774.db2.gz VIFUQQSAAMTVII-UHFFFAOYSA-N 0 0 435.333 4.215 50 5 IIBARN Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000000738571 132229981 /nfs/dbraw/zinc/22/99/81/132229981.db2.gz RBYFDWBTCQOGHK-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN Cc1c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)ccc2c3ccccc3c(=O)oc12 ZINC000000793111 132230328 /nfs/dbraw/zinc/23/03/28/132230328.db2.gz GWGGAOJTUSYAMC-UHFFFAOYSA-N 0 0 444.487 4.109 50 5 IIBARN CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000004144159 132270858 /nfs/dbraw/zinc/27/08/58/132270858.db2.gz VJRUFQJLUFPNAE-SGGRRFJASA-N 0 0 426.561 4.280 50 5 IIBARN Cc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5ccc(Cl)cc5nc34)C[C@@H]2C)cc1 ZINC000008614869 132288652 /nfs/dbraw/zinc/28/86/52/132288652.db2.gz MOKDKPMWTCVESX-KRWDZBQOSA-N 0 0 446.938 4.160 50 5 IIBARN O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008832047 132295400 /nfs/dbraw/zinc/29/54/00/132295400.db2.gz RJLYAJJMYJBHRO-UHFFFAOYSA-N 0 0 444.900 4.461 50 5 IIBARN C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)N1CCN(c2ccccc2)CC1 ZINC000008994579 132300212 /nfs/dbraw/zinc/30/02/12/132300212.db2.gz KVFGZGCDJZSHPL-SFHVURJKSA-N 0 0 428.488 4.062 50 5 IIBARN O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009601756 132323164 /nfs/dbraw/zinc/32/31/64/132323164.db2.gz LZHDHBLJTDEBQD-UHFFFAOYSA-N 0 0 434.471 4.308 50 5 IIBARN CC(C)(C)c1ccc(C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)C[C@]2(O)C(F)(F)F)cc1 ZINC000012381671 519017361 /nfs/dbraw/zinc/01/73/61/519017361.db2.gz LEFDTQXONIFQQI-FQEVSTJZSA-N 0 0 435.402 4.393 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000022023050 520399096 /nfs/dbraw/zinc/39/90/96/520399096.db2.gz IBBPFABPUAVVBO-IESPBMFHSA-N 0 0 435.480 4.394 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1[N+](=O)[O-] ZINC000001109275 520902779 /nfs/dbraw/zinc/90/27/79/520902779.db2.gz WKFIJJVXMHKRMA-UHFFFAOYSA-N 0 0 442.541 4.357 50 5 IIBARN CCCCc1ccc(-n2nnnc2SCC(=O)Nc2c(C)c(C)ccc2[N+](=O)[O-])cc1 ZINC000012696193 521267021 /nfs/dbraw/zinc/26/70/21/521267021.db2.gz CMGVCQWAVACVPZ-UHFFFAOYSA-N 0 0 440.529 4.261 50 5 IIBARN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000035103783 521484798 /nfs/dbraw/zinc/48/47/98/521484798.db2.gz BRUWJZWRMVAMLR-RCCKNPSSSA-N 0 0 442.427 4.499 50 5 IIBARN CCS(=O)(=O)Oc1cccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c1 ZINC000035770075 521686447 /nfs/dbraw/zinc/68/64/47/521686447.db2.gz GTSXDZPGBCZLLV-UHFFFAOYSA-N 0 0 440.905 4.028 50 5 IIBARN COc1ccc(Br)cc1/C=C1/N=C(/C=C\c2cccc([N+](=O)[O-])c2)OC1=O ZINC000020616004 523489459 /nfs/dbraw/zinc/48/94/59/523489459.db2.gz XNLNIQRMEBPGFV-UOPFFVFUSA-N 0 0 429.226 4.376 50 5 IIBARN Cc1ccc(C)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012377826 524132706 /nfs/dbraw/zinc/13/27/06/524132706.db2.gz YRFSSPAZSOBWIH-SFHVURJKSA-N 0 0 430.917 4.297 50 5 IIBARN C[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1Br ZINC000012553783 525070110 /nfs/dbraw/zinc/07/01/10/525070110.db2.gz IUMHXEJCFOZTNF-CQSZACIVSA-N 0 0 432.318 4.451 50 5 IIBARN C[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2F)C1=O ZINC000035884574 525612773 /nfs/dbraw/zinc/61/27/73/525612773.db2.gz NMNFACLQYLFGPX-HNNXBMFYSA-N 0 0 449.438 4.296 50 5 IIBARN C[C@H]1CCCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000016044606 526258182 /nfs/dbraw/zinc/25/81/82/526258182.db2.gz QZQDZJKJPWQGDF-KSSFIOAISA-N 0 0 438.513 4.030 50 5 IIBARN O=C(CCCc1cccs1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000022403635 526463207 /nfs/dbraw/zinc/46/32/07/526463207.db2.gz KAZHKRDGQCTJKM-UHFFFAOYSA-N 0 0 430.507 4.451 50 5 IIBARN O=C(N[C@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1)c1cccc(F)c1 ZINC000035845039 527002673 /nfs/dbraw/zinc/00/26/73/527002673.db2.gz VDNWGMCVXUTLFM-HXUWFJFHSA-N 0 0 432.411 4.498 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000012374541 527259938 /nfs/dbraw/zinc/25/99/38/527259938.db2.gz MBCDGNWQTDDPFP-JTQLQIEISA-N 0 0 438.665 4.002 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])C(=Cc1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000033745203 527436598 /nfs/dbraw/zinc/43/65/98/527436598.db2.gz PUJVKUOYORLCSQ-UHFFFAOYSA-N 0 0 438.421 4.225 50 5 IIBARN Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012870194 527534592 /nfs/dbraw/zinc/53/45/92/527534592.db2.gz RPGJWLHQPKOUJP-UHFFFAOYSA-N 0 0 432.358 4.238 50 5 IIBARN COc1cccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2)c3=O)c1 ZINC000002198914 555757119 /nfs/dbraw/zinc/75/71/19/555757119.db2.gz GLDYUSQIQQFDRF-UHFFFAOYSA-N 0 0 433.471 4.341 50 5 IIBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2cc(OC)ccc2OC)c1=O ZINC000002404407 555776191 /nfs/dbraw/zinc/77/61/91/555776191.db2.gz MWGLJVMZITXIQH-CQSZACIVSA-N 0 0 429.480 4.272 50 5 IIBARN COc1ccc2c(c1)oc1nc(-c3ccc(F)cc3)n(Cc3ccccc3)c(=O)c1c2=O ZINC000002323755 556076789 /nfs/dbraw/zinc/07/67/89/556076789.db2.gz VOEJUZQISPVSON-UHFFFAOYSA-N 0 0 428.419 4.366 50 5 IIBARN Cc1cc(C)c(NC(=O)CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1 ZINC000032829040 556413536 /nfs/dbraw/zinc/41/35/36/556413536.db2.gz JNNYMXRALKNFSU-UHFFFAOYSA-N 0 0 426.351 4.498 50 5 IIBARN Cn1cnnc1Sc1ccc(C(=O)N[C@@H](c2ccccc2)C(C)(C)C)cc1[N+](=O)[O-] ZINC000032832720 556417667 /nfs/dbraw/zinc/41/76/67/556417667.db2.gz KQIQDSQRMJMFBN-SFHVURJKSA-N 0 0 425.514 4.392 50 5 IIBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccco1)CC2 ZINC000011726263 556648832 /nfs/dbraw/zinc/64/88/32/556648832.db2.gz VUKWGRXQESSEIW-IBGZPJMESA-N 0 0 438.436 4.024 50 5 IIBARN O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013591994 556701147 /nfs/dbraw/zinc/70/11/47/556701147.db2.gz LXLYGQMNQNVYNM-TVPUMLRDSA-N 0 0 443.459 4.096 50 5 IIBARN CCOC(=O)c1sc(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CC2)nc1C(F)(F)F ZINC000013961222 557006464 /nfs/dbraw/zinc/00/64/64/557006464.db2.gz ZNWNMXZWMZHBKK-UHFFFAOYSA-N 0 0 429.376 4.056 50 5 IIBARN CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1C ZINC000010723256 557021448 /nfs/dbraw/zinc/02/14/48/557021448.db2.gz AEEZPSIVWKMOJI-KRWDZBQOSA-N 0 0 444.487 4.117 50 5 IIBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCCN(Cc2ccc(Cl)cc2)CC1 ZINC000023182664 557044284 /nfs/dbraw/zinc/04/42/84/557044284.db2.gz CZVXIVWXUBQFQX-UHFFFAOYSA-N 0 0 442.947 4.197 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCC(Nc2ccc(F)cc2)CC1 ZINC000048313688 557067584 /nfs/dbraw/zinc/06/75/84/557067584.db2.gz JBMUYZBWHXZNAD-UHFFFAOYSA-N 0 0 447.410 4.108 50 5 IIBARN Cc1cc(Br)cc(Br)c1OC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000000673857 557132059 /nfs/dbraw/zinc/13/20/59/557132059.db2.gz YGJGTJJAXGEROR-UHFFFAOYSA-N 0 0 445.063 4.413 50 5 IIBARN Cc1nn(CC(=O)NCCCN2c3ccccc3Sc3ccccc32)c(C)c1[N+](=O)[O-] ZINC000024823527 557152109 /nfs/dbraw/zinc/15/21/09/557152109.db2.gz ULHRXNVUNTUFOC-UHFFFAOYSA-N 0 0 437.525 4.217 50 5 IIBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(Cl)cc4)c(O)c23)cc1 ZINC000100841314 557190931 /nfs/dbraw/zinc/19/09/31/557190931.db2.gz XOZOKZRQTDZXOH-CTNGQTDRSA-N 0 0 446.850 4.031 50 5 IIBARN Cc1ccc(Oc2ncnc(Oc3ccc(C)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100938830 557202776 /nfs/dbraw/zinc/20/27/76/557202776.db2.gz JVINHZBMGAKEPJ-UHFFFAOYSA-N 0 0 427.329 4.403 50 5 IIBARN O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000100049296 557214918 /nfs/dbraw/zinc/21/49/18/557214918.db2.gz GPPFEMHIQOIFBP-UHFFFAOYSA-N 0 0 427.631 4.286 50 5 IIBARN Cc1cc(C)cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000000835171 557278299 /nfs/dbraw/zinc/27/82/99/557278299.db2.gz ROZKTINNRSQVTO-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN COC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1 ZINC000103421173 557436766 /nfs/dbraw/zinc/43/67/66/557436766.db2.gz OYDBGQFSAOYPRR-SSZFMOIBSA-N 0 0 432.432 4.350 50 5 IIBARN COC(=O)c1c2c(sc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C[C@@H](C(C)(C)C)CC2 ZINC000000845130 557440096 /nfs/dbraw/zinc/44/00/96/557440096.db2.gz ONGGCQFIGCVCSN-ZDUSSCGKSA-N 0 0 448.545 4.046 50 5 IIBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCc4cccc(F)c4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000104798268 557462014 /nfs/dbraw/zinc/46/20/14/557462014.db2.gz APFYGMHZPHGWLZ-ZMYBRWDISA-N 0 0 425.460 4.314 50 5 IIBARN C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C ZINC000001074341 562920251 /nfs/dbraw/zinc/92/02/51/562920251.db2.gz VDEFVSPDRMOQOC-LBPRGKRZSA-N 0 0 431.905 4.160 50 5 IIBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccccc2C)cc1 ZINC000002232357 562926468 /nfs/dbraw/zinc/92/64/68/562926468.db2.gz QFAUAGYGCCMPLU-UHFFFAOYSA-N 0 0 437.499 4.281 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CSCc2ccccc2)n1C ZINC000002846213 562930256 /nfs/dbraw/zinc/93/02/56/562930256.db2.gz JVMNXHROEYYJNJ-UHFFFAOYSA-N 0 0 443.554 4.196 50 5 IIBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 ZINC000003400709 562935300 /nfs/dbraw/zinc/93/53/00/562935300.db2.gz VGFXLJYCJIHKCQ-UHFFFAOYSA-N 0 0 443.803 4.011 50 5 IIBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc2ccccc21 ZINC000008684589 562962276 /nfs/dbraw/zinc/96/22/76/562962276.db2.gz KJVIHBJOUTXHDU-UHFFFAOYSA-N 0 0 439.474 4.290 50 5 IIBARN Cn1cnnc1Sc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000008684961 562962332 /nfs/dbraw/zinc/96/23/32/562962332.db2.gz WFYCSJJDYKEAGN-UHFFFAOYSA-N 0 0 441.557 4.211 50 5 IIBARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000008830215 562964778 /nfs/dbraw/zinc/96/47/78/562964778.db2.gz BXQZNEAZIRJQPO-KIHHCIJBSA-N 0 0 427.460 4.080 50 5 IIBARN O=C(COc1ccccc1Br)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000000957923 568645120 /nfs/dbraw/zinc/64/51/20/568645120.db2.gz YAUMWVOIWHJGMW-UHFFFAOYSA-N 0 0 434.271 4.498 50 5 IIBARN CS(=O)(=O)c1ccc(SCC(=O)Oc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000000959449 568646498 /nfs/dbraw/zinc/64/64/98/568646498.db2.gz JRUPSWYSKQCBOU-UHFFFAOYSA-N 0 0 443.502 4.363 50 5 IIBARN 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CCOc1ccc(C(=O)N(CC)CC(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000028015814 569406111 /nfs/dbraw/zinc/40/61/11/569406111.db2.gz GBYFDTBKKRHRQR-UHFFFAOYSA-N 0 0 439.390 4.113 50 5 IIBARN C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002619689 569410807 /nfs/dbraw/zinc/41/08/07/569410807.db2.gz BXFBMHFZLKTIEB-JTQLQIEISA-N 0 0 435.868 4.302 50 5 IIBARN Cc1ccccc1N[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002688215 569416679 /nfs/dbraw/zinc/41/66/79/569416679.db2.gz FPMMXCSCQRIUHN-HNNXBMFYSA-N 0 0 447.662 4.350 50 5 IIBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(CCn5cc([N+](=O)[O-])cn5)nc4c23)C1 ZINC000002799393 569421630 /nfs/dbraw/zinc/42/16/30/569421630.db2.gz SALRYVCSPQNSFC-CYBMUJFWSA-N 0 0 439.545 4.228 50 5 IIBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C ZINC000002794949 569421634 /nfs/dbraw/zinc/42/16/34/569421634.db2.gz ARJCHLRFGDDODC-UHFFFAOYSA-N 0 0 434.470 4.347 50 5 IIBARN 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ZINC000004090866 569458960 /nfs/dbraw/zinc/45/89/60/569458960.db2.gz BOMIIAORMJTLSZ-UHFFFAOYSA-N 0 0 433.449 4.233 50 5 IIBARN COC(=O)c1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000004122623 569460039 /nfs/dbraw/zinc/46/00/39/569460039.db2.gz QWGHMLUZKJAPIS-UHFFFAOYSA-N 0 0 429.498 4.174 50 5 IIBARN CC(C)(CNc1ccc([N+](=O)[O-])c2cccnc12)CNS(=O)(=O)c1ccc(Cl)cc1 ZINC000008441628 569464460 /nfs/dbraw/zinc/46/44/60/569464460.db2.gz NYBVAUDRPSHDCS-UHFFFAOYSA-N 0 0 448.932 4.213 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-] ZINC000008769267 569475021 /nfs/dbraw/zinc/47/50/21/569475021.db2.gz UQAKJXWXCBKXAU-HSZRJFAPSA-N 0 0 436.851 4.256 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccn1 ZINC000008827477 569477615 /nfs/dbraw/zinc/47/76/15/569477615.db2.gz OLSICDAIBHYSPU-IBGZPJMESA-N 0 0 433.807 4.499 50 5 IIBARN COc1ccc(CCn2cc(OC(C)=O)c3c4nc5ccccc5n4c(C)nc32)cc1OC ZINC000008871203 569480742 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/nfs/dbraw/zinc/50/07/00/569500700.db2.gz QJRKKZNCCYNRRE-BUAKIRPOSA-N 0 0 437.481 4.343 50 5 IIBARN Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1 ZINC000009124792 569504400 /nfs/dbraw/zinc/50/44/00/569504400.db2.gz WBVUSQRYNCAWCF-UHFFFAOYSA-N 0 0 448.302 4.182 50 5 IIBARN COc1ccc([C@H](CNc2ccc(C(N)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000009130437 569506051 /nfs/dbraw/zinc/50/60/51/569506051.db2.gz FPSNDWDVZPSXSQ-IBGZPJMESA-N 0 0 430.464 4.428 50 5 IIBARN Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(NC[C@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000009131012 569506931 /nfs/dbraw/zinc/50/69/31/569506931.db2.gz HEFPUMSFXCDZLT-MRXNPFEDSA-N 0 0 430.530 4.172 50 5 IIBARN COc1cc(OC)cc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1 ZINC000009191352 569510666 /nfs/dbraw/zinc/51/06/66/569510666.db2.gz REHBGRBRDWEOTB-UHFFFAOYSA-N 0 0 435.845 4.290 50 5 IIBARN CCOc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284238 569519016 /nfs/dbraw/zinc/51/90/16/569519016.db2.gz 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ZINC000004558633 556456970 /nfs/dbraw/zinc/45/69/70/556456970.db2.gz UDOCOHNGHFFCJM-AWEZNQCLSA-N 0 0 447.731 4.008 50 5 IIBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000004558632 556456976 /nfs/dbraw/zinc/45/69/76/556456976.db2.gz UDOCOHNGHFFCJM-CQSZACIVSA-N 0 0 447.731 4.008 50 5 IIBARN COc1cc(C)c(CN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1OC ZINC000032888386 556511099 /nfs/dbraw/zinc/51/10/99/556511099.db2.gz DDNGTPBBUNUCON-UHFFFAOYSA-N 0 0 430.504 4.139 50 5 IIBARN Cc1c(N(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000001176751 556574155 /nfs/dbraw/zinc/57/41/55/556574155.db2.gz JPUPIEPRJVYPAV-UHFFFAOYSA-N 0 0 442.475 4.240 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013751966 556724920 /nfs/dbraw/zinc/72/49/20/556724920.db2.gz CLIMOTQQSMRZOD-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN CCOc1ccc(/C=C\C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000096447764 556814341 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/nfs/dbraw/zinc/18/43/23/557184323.db2.gz FEYVGGPDYWYXKX-UHFFFAOYSA-N 0 0 446.463 4.103 50 5 IIBARN COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000011612205 557208738 /nfs/dbraw/zinc/20/87/38/557208738.db2.gz GEKGUBXDGZVUPK-UHFFFAOYSA-N 0 0 427.394 4.270 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000018057650 557233965 /nfs/dbraw/zinc/23/39/65/557233965.db2.gz ZVQDMUNZKRPRMG-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000018132351 557242470 /nfs/dbraw/zinc/24/24/70/557242470.db2.gz VAECTUPZSWHNPJ-UHFFFAOYSA-N 0 0 433.512 4.270 50 5 IIBARN COc1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1 ZINC000000827091 557266372 /nfs/dbraw/zinc/26/63/72/557266372.db2.gz OVVRBCAGGOVZPJ-UHFFFAOYSA-N 0 0 447.329 4.177 50 5 IIBARN CSc1ncc(-n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\C(=O)c2ccccc2)cn1 ZINC000102946362 557413334 /nfs/dbraw/zinc/41/33/34/557413334.db2.gz SRKWASRWEWIHEU-FLFQWRMESA-N 0 0 449.517 4.367 50 5 IIBARN COc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000103734700 557440923 /nfs/dbraw/zinc/44/09/23/557440923.db2.gz HGMMMSXIUNUZPU-JWGURIENSA-N 0 0 431.448 4.403 50 5 IIBARN Cc1nn(CC(=O)Nc2cc(Oc3cc(C)cc(C)c3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000002771902 557522142 /nfs/dbraw/zinc/52/21/42/557522142.db2.gz PQZNYMVTRKIIMI-UHFFFAOYSA-N 0 0 439.428 4.364 50 5 IIBARN Cn1cc([C@H](CC(=O)NCCc2ccccn2)c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000106798217 557532740 /nfs/dbraw/zinc/53/27/40/557532740.db2.gz ZZNQDHVIFVKFPH-JOCHJYFZSA-N 0 0 428.492 4.362 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 ZINC000000862959 557831854 /nfs/dbraw/zinc/83/18/54/557831854.db2.gz KWQBPWMQNGAZEN-UHFFFAOYSA-N 0 0 446.492 4.277 50 5 IIBARN Cc1ccc(C)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000000870209 557841283 /nfs/dbraw/zinc/84/12/83/557841283.db2.gz GZZOXGDBPARRDT-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c([C@@H]1OCCS1)nn2-c1ccccc1 ZINC000001102674 562920455 /nfs/dbraw/zinc/92/04/55/562920455.db2.gz KOIQELYDMNKNLV-HXUWFJFHSA-N 0 0 445.522 4.351 50 5 IIBARN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C ZINC000001159133 562920701 /nfs/dbraw/zinc/92/07/01/562920701.db2.gz YUWCBXJBWVRDOF-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC ZINC000001453680 562921933 /nfs/dbraw/zinc/92/19/33/562921933.db2.gz SGVBDHYNRWMRHS-UHFFFAOYSA-N 0 0 430.844 4.498 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)cc2)c1=O ZINC000002403112 562927447 /nfs/dbraw/zinc/92/74/47/562927447.db2.gz RVSHAXBUAZBZIX-UHFFFAOYSA-N 0 0 427.508 4.327 50 5 IIBARN COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000002651433 562929313 /nfs/dbraw/zinc/92/93/13/562929313.db2.gz UIIUXXJFXUPLSK-UHFFFAOYSA-N 0 0 431.495 4.466 50 5 aggregator IIBARN Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1 ZINC000008683851 562962084 /nfs/dbraw/zinc/96/20/84/562962084.db2.gz IFHQXQMLFSKJJO-UHFFFAOYSA-N 0 0 447.856 4.120 50 5 IIBARN CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1c(F)cccc1Cl ZINC000009491296 562972001 /nfs/dbraw/zinc/97/20/01/562972001.db2.gz OZIFREMHXFWTHF-UHFFFAOYSA-N 0 0 430.661 4.220 50 5 IIBARN Cc1cc(CN(C)C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)no1 ZINC000025137167 568638541 /nfs/dbraw/zinc/63/85/41/568638541.db2.gz NIKQOKSHWJWIRS-UHFFFAOYSA-N 0 0 428.832 4.069 50 5 IIBARN CCOc1cc(CN(C)C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)ccc1OC(F)F ZINC000025147304 568641306 /nfs/dbraw/zinc/64/13/06/568641306.db2.gz ZTTKYTVKSLWNIT-UHFFFAOYSA-N 0 0 446.410 4.053 50 5 IIBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001000491 568649768 /nfs/dbraw/zinc/64/97/68/568649768.db2.gz ILAUMIGOUUTUQC-UHFFFAOYSA-N 0 0 440.452 4.216 50 5 IIBARN O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc(Br)cc1Br ZINC000001001980 568650769 /nfs/dbraw/zinc/65/07/69/568650769.db2.gz BGVMRLVZFBUOSI-UHFFFAOYSA-N 0 0 448.042 4.276 50 5 IIBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)C(C)(C)C)no2)cc1 ZINC000001047080 568654066 /nfs/dbraw/zinc/65/40/66/568654066.db2.gz BLQMYRPDDKETEL-UHFFFAOYSA-N 0 0 447.469 4.159 50 5 IIBARN CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000001131386 568661586 /nfs/dbraw/zinc/66/15/86/568661586.db2.gz WMEYHKJCGAXQRH-KRWDZBQOSA-N 0 0 448.460 4.426 50 5 IIBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000001139520 568661987 /nfs/dbraw/zinc/66/19/87/568661987.db2.gz DMJXPHPOYKTKTB-UHFFFAOYSA-N 0 0 449.532 4.439 50 5 IIBARN CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000001174469 568732706 /nfs/dbraw/zinc/73/27/06/568732706.db2.gz BVQDXFBLDNJWLD-UHFFFAOYSA-N 0 0 446.492 4.018 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C(=O)c3ccccc3)cc12 ZINC000025623528 568741324 /nfs/dbraw/zinc/74/13/24/568741324.db2.gz YVQVAISQLIRVPE-UHFFFAOYSA-N 0 0 442.427 4.486 50 5 IIBARN COc1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001439872 568794616 /nfs/dbraw/zinc/79/46/16/568794616.db2.gz UTRMAJQPRMEQQK-XZOQPEGZSA-N 0 0 434.448 4.456 50 5 IIBARN O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000025965185 568806272 /nfs/dbraw/zinc/80/62/72/568806272.db2.gz JGMLQHBVDYLFRB-UHFFFAOYSA-N 0 0 434.418 4.150 50 5 IIBARN COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1[N+](=O)[O-] ZINC000015801527 568839340 /nfs/dbraw/zinc/83/93/40/568839340.db2.gz FULLEIQODKAACE-SNVBAGLBSA-N 0 0 426.397 4.102 50 5 IIBARN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C(C)C)cc1 ZINC000015913093 568858524 /nfs/dbraw/zinc/85/85/24/568858524.db2.gz DJXPROAEJJRXFO-UHFFFAOYSA-N 0 0 427.486 4.174 50 5 IIBARN NC(=O)c1ccc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000015962982 568860107 /nfs/dbraw/zinc/86/01/07/568860107.db2.gz TUMZCYRXUQETSG-UHFFFAOYSA-N 0 0 449.532 4.057 50 5 IIBARN Cc1cc(N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](C)C2)c(F)cc1[N+](=O)[O-] ZINC000016248029 568874852 /nfs/dbraw/zinc/87/48/52/568874852.db2.gz VZQVNPAVHOJEEL-ZDUSSCGKSA-N 0 0 436.281 4.156 50 5 IIBARN O=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1cccc([N+](=O)[O-])c1 ZINC000001837426 568916269 /nfs/dbraw/zinc/91/62/69/568916269.db2.gz WUWCTFCXWNQHPD-HYLYESJESA-N 0 0 446.200 4.100 50 5 IIBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC1CCCC1 ZINC000008792251 568927206 /nfs/dbraw/zinc/92/72/06/568927206.db2.gz IWLXWMOPLSYGOL-OAHLLOKOSA-N 0 0 425.488 4.418 50 5 biogenic IIBARN O=C(CCn1cc([N+](=O)[O-])cn1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 ZINC000065565012 569139225 /nfs/dbraw/zinc/13/92/25/569139225.db2.gz ZGAXMJIFEIDWHM-UHFFFAOYSA-N 0 0 426.285 4.174 50 5 IIBARN O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000016899408 569165945 /nfs/dbraw/zinc/16/59/45/569165945.db2.gz CDJIJCWVUSCUAA-AWEZNQCLSA-N 0 0 429.351 4.194 50 5 IIBARN CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002096046 569179135 /nfs/dbraw/zinc/17/91/35/569179135.db2.gz CZCAOHXIBNDALU-GOSISDBHSA-N 0 0 441.480 4.472 50 5 biogenic IIBARN O=C(N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027469764 569213866 /nfs/dbraw/zinc/21/38/66/569213866.db2.gz VKZVAWVFLVGVSE-CQSZACIVSA-N 0 0 433.635 4.041 50 5 IIBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002251243 569213947 /nfs/dbraw/zinc/21/39/47/569213947.db2.gz WTKXJPKQLUDZQV-CQSZACIVSA-N 0 0 441.491 4.351 50 5 IIBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3C[C@H]3CCCO3)c2=O)cc1 ZINC000002256848 569216990 /nfs/dbraw/zinc/21/69/90/569216990.db2.gz CQXNVLUTRCWARU-LJQANCHMSA-N 0 0 439.519 4.139 50 5 IIBARN CC(=O)c1cccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)c1 ZINC000027522113 569249721 /nfs/dbraw/zinc/24/97/21/569249721.db2.gz VORVOCRDROZTBJ-UNOMPAQXSA-N 0 0 435.461 4.269 50 5 IIBARN COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccc(F)cc2)cc1 ZINC000002330249 569274567 /nfs/dbraw/zinc/27/45/67/569274567.db2.gz VFYNCNCPSTVJFU-UHFFFAOYSA-N 0 0 427.435 4.052 50 5 IIBARN O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccc(Cl)c1 ZINC000009242640 569294686 /nfs/dbraw/zinc/29/46/86/569294686.db2.gz IRZLEEIVPSLFJI-UHFFFAOYSA-N 0 0 434.839 4.264 50 5 IIBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 ZINC000009673315 569297593 /nfs/dbraw/zinc/29/75/93/569297593.db2.gz UBUJPDXBBNPKHC-UHFFFAOYSA-N 0 0 437.287 4.070 50 5 IIBARN COc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)cc(OC)c1OC ZINC000011182924 569301891 /nfs/dbraw/zinc/30/18/91/569301891.db2.gz QJIUBHLWZLVKMT-UHFFFAOYSA-N 0 0 436.420 4.104 50 5 IIBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1 ZINC000002428092 569302752 /nfs/dbraw/zinc/30/27/52/569302752.db2.gz BIAABQQLBFBSJE-UHFFFAOYSA-N 0 0 427.508 4.397 50 5 IIBARN COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)c2ccccc12 ZINC000012994621 569305961 /nfs/dbraw/zinc/30/59/61/569305961.db2.gz RKQCECLDIMXOIA-MRXNPFEDSA-N 0 0 433.464 4.248 50 5 IIBARN COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000013101686 569309703 /nfs/dbraw/zinc/30/97/03/569309703.db2.gz QNWNPDUJZKGDLE-AWEZNQCLSA-N 0 0 432.477 4.404 50 5 IIBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)NC1CCCCC1 ZINC000013109380 569310243 /nfs/dbraw/zinc/31/02/43/569310243.db2.gz SHJLLMJYLFDYQR-UHFFFAOYSA-N 0 0 440.525 4.483 50 5 IIBARN CCOc1ccc(NC(=O)CSc2ncnc3sc4c(c32)CCC4)c([N+](=O)[O-])c1 ZINC000013146494 569311555 /nfs/dbraw/zinc/31/15/55/569311555.db2.gz JEXCGKKWFHXYTJ-UHFFFAOYSA-N 0 0 430.511 4.218 50 5 IIBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCS[C@@H]2c2ccc3c4c(cccc42)CC3)c1 ZINC000013372219 569315160 /nfs/dbraw/zinc/31/51/60/569315160.db2.gz HHBIRYXKZKYBJE-OAQYLSRUSA-N 0 0 426.519 4.283 50 5 IIBARN COc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000019606443 569322939 /nfs/dbraw/zinc/32/29/39/569322939.db2.gz LPCDWXXCXBWRHP-UHFFFAOYSA-N 0 0 448.479 4.423 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccccc3OC)cc12 ZINC000019912550 569331913 /nfs/dbraw/zinc/33/19/13/569331913.db2.gz BTQABRMKFRZOMR-UHFFFAOYSA-N 0 0 445.431 4.326 50 5 IIBARN COc1ccc2cc3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)sc3nc2c1 ZINC000020178751 569354650 /nfs/dbraw/zinc/35/46/50/569354650.db2.gz KWPUFZHYWDTDPW-UHFFFAOYSA-N 0 0 448.504 4.329 50 5 IIBARN O=C(COc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000095394255 569363580 /nfs/dbraw/zinc/36/35/80/569363580.db2.gz XAGBOZOAVJSNPF-UHFFFAOYSA-N 0 0 438.311 4.061 50 5 IIBARN CC[C@H](C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1 ZINC000096277199 569388783 /nfs/dbraw/zinc/38/87/83/569388783.db2.gz BYVQAPOOOBSNOO-KRWDZBQOSA-N 0 0 438.484 4.031 50 5 IIBARN CCOc1cc([N+](=O)[O-])c(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1OC ZINC000028249316 569409377 /nfs/dbraw/zinc/40/93/77/569409377.db2.gz LSEKSVACYVIOJS-UHFFFAOYSA-N 0 0 442.468 4.316 50 5 IIBARN O=C(NCc1ccccc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002712942 569417593 /nfs/dbraw/zinc/41/75/93/569417593.db2.gz HNYMJXMGDBFHOQ-STZFKDTASA-N 0 0 435.867 4.336 50 5 IIBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 ZINC000002742282 569419900 /nfs/dbraw/zinc/41/99/00/569419900.db2.gz NIRSEGLMOBDMPQ-UHFFFAOYSA-N 0 0 442.334 4.286 50 5 IIBARN O=C(Cc1ccccc1)NCC(=O)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002871636 569423724 /nfs/dbraw/zinc/42/37/24/569423724.db2.gz OTISZTFPKNUTCS-UHFFFAOYSA-N 0 0 436.489 4.148 50 5 IIBARN CC1(C)[C@H](OC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)[C@@H]2CCO[C@H]21 ZINC000230215603 569440128 /nfs/dbraw/zinc/44/01/28/569440128.db2.gz OLHCGTZQPAEAEX-ZTFGCOKTSA-N 0 0 442.434 4.187 50 5 IIBARN CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1 ZINC000003495714 569452701 /nfs/dbraw/zinc/45/27/01/569452701.db2.gz YSIMEMPBXQFOLJ-OAHLLOKOSA-N 0 0 442.324 4.392 50 5 IIBARN Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003545852 569453662 /nfs/dbraw/zinc/45/36/62/569453662.db2.gz BWIWBMVUEVJNMV-UHFFFAOYSA-N 0 0 448.888 4.115 50 5 IIBARN Cc1ccc(-n2cnnc2SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1Cl ZINC000031844137 569458108 /nfs/dbraw/zinc/45/81/08/569458108.db2.gz SFCIQDWYTSYULY-UHFFFAOYSA-N 0 0 428.861 4.480 50 5 IIBARN CC(=O)N(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc2c(c1)oc1ccccc12 ZINC000004084496 569458632 /nfs/dbraw/zinc/45/86/32/569458632.db2.gz LXTJUQFMMBWTDM-UHFFFAOYSA-N 0 0 429.388 4.101 50 5 IIBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000008442713 569464435 /nfs/dbraw/zinc/46/44/35/569464435.db2.gz BXAFEJGSRGVIMA-UHFFFAOYSA-N 0 0 430.896 4.034 50 5 IIBARN COc1ccc(C)cc1[C@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] ZINC000008748217 569473164 /nfs/dbraw/zinc/47/31/64/569473164.db2.gz DBVJQDHLKHDFNP-LPHOPBHVSA-N 0 0 443.500 4.355 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1C[C@H]1CCCO1 ZINC000008834543 569477936 /nfs/dbraw/zinc/47/79/36/569477936.db2.gz SKOGNMJGRVTLRK-MRXNPFEDSA-N 0 0 431.883 4.116 50 5 IIBARN CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(=O)OCC)c1C ZINC000008896084 569483848 /nfs/dbraw/zinc/48/38/48/569483848.db2.gz DMZIVBOKXGQXQM-UHFFFAOYSA-N 0 0 440.861 4.224 50 5 IIBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(I)cc2)c2ncccc12 ZINC000009015843 569496804 /nfs/dbraw/zinc/49/68/04/569496804.db2.gz ABWGBQMHIJKSIZ-UHFFFAOYSA-N 0 0 436.165 4.399 50 5 IIBARN NC(=S)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009086656 569500677 /nfs/dbraw/zinc/50/06/77/569500677.db2.gz QJRKKZNCCYNRRE-IWHMKKCGSA-N 0 0 437.481 4.343 50 5 IIBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(Cl)c4)c(O)c23)cc1 ZINC000009088270 569500837 /nfs/dbraw/zinc/50/08/37/569500837.db2.gz NHDGFTKGJFLBOM-FPOVZHCZSA-N 0 0 446.850 4.031 50 5 IIBARN CC(C)(C)c1ccc(C(=O)CCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 ZINC000009120596 569503925 /nfs/dbraw/zinc/50/39/25/569503925.db2.gz HMGFIASNALBNTN-UHFFFAOYSA-N 0 0 427.453 4.465 50 5 IIBARN CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000009129026 569505644 /nfs/dbraw/zinc/50/56/44/569505644.db2.gz ISWLRKOEMPEGHM-LJQANCHMSA-N 0 0 427.453 4.107 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1C[C@H]1CCCO1 ZINC000009185532 569510114 /nfs/dbraw/zinc/51/01/14/569510114.db2.gz QTTZWQUJQJEZAK-DNVCBOLYSA-N 0 0 440.839 4.079 50 5 IIBARN O=C(COC(=O)c1c2c(nc3ccccc31)CCC2)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000009373433 569527027 /nfs/dbraw/zinc/52/70/27/569527027.db2.gz WXVSNHSCLRSMBP-UHFFFAOYSA-N 0 0 425.828 4.081 50 5 IIBARN Cc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O ZINC000009402773 569529416 /nfs/dbraw/zinc/52/94/16/569529416.db2.gz XPGFSKHZGTTXDR-UHFFFAOYSA-N 0 0 446.488 4.333 50 5 IIBARN O=C1c2ccccc2N[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(N2CCOCC2)cc1 ZINC000009423254 569532936 /nfs/dbraw/zinc/53/29/36/569532936.db2.gz AQZMEBJYFQLFRF-HSZRJFAPSA-N 0 0 430.464 4.203 50 5 IIBARN O=C(CN(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])o1)Nc1ccccc1C(F)(F)F ZINC000009544996 569546112 /nfs/dbraw/zinc/54/61/12/569546112.db2.gz CZUGWJIFHPCYEO-UHFFFAOYSA-N 0 0 437.330 4.081 50 5 IIBARN COc1ccc(CC(=O)n2nc(-c3cccs3)nc2NCc2cccc([N+](=O)[O-])c2)cc1 ZINC000009667657 569557857 /nfs/dbraw/zinc/55/78/57/569557857.db2.gz SSUCABPYUDBPHO-UHFFFAOYSA-N 0 0 449.492 4.418 50 5 IIBARN Cc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1 ZINC000009962966 569575694 /nfs/dbraw/zinc/57/56/94/569575694.db2.gz VLQIZXPDSNNRBR-UHFFFAOYSA-N 0 0 446.492 4.277 50 5 IIBARN O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009969992 569576149 /nfs/dbraw/zinc/57/61/49/569576149.db2.gz IIHXLJDTVOGXFV-NRFANRHFSA-N 0 0 438.867 4.333 50 5 IIBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccn(Cc2ccc(Cl)cc2)c1=O ZINC000010187760 569578709 /nfs/dbraw/zinc/57/87/09/569578709.db2.gz IIGLXENYHMVIHB-UHFFFAOYSA-N 0 0 440.868 4.320 50 5 IIBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000002836694 132257322 /nfs/dbraw/zinc/25/73/22/132257322.db2.gz DVQQRKDPJAAPIZ-UHFFFAOYSA-N 0 0 429.782 4.356 50 5 IIBARN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1Br ZINC000003075085 132261704 /nfs/dbraw/zinc/26/17/04/132261704.db2.gz INFOYJYVNQTZMZ-UHFFFAOYSA-N 0 0 442.181 4.219 50 5 IIBARN Cc1nn(CC(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)c(C)c1[N+](=O)[O-] ZINC000004757646 132273419 /nfs/dbraw/zinc/27/34/19/132273419.db2.gz DHXFEILRWIRWHE-UHFFFAOYSA-N 0 0 436.516 4.140 50 5 IIBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1 ZINC000009186752 132307666 /nfs/dbraw/zinc/30/76/66/132307666.db2.gz NXIJTFTZYXPQMZ-UHFFFAOYSA-N 0 0 447.539 4.483 50 5 IIBARN O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009721014 132327668 /nfs/dbraw/zinc/32/76/68/132327668.db2.gz NADUSOWNUPZRMU-UHFFFAOYSA-N 0 0 430.508 4.098 50 5 IIBARN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000009721012 132327709 /nfs/dbraw/zinc/32/77/09/132327709.db2.gz LNBLIHIMDALXPT-XCVCLJGOSA-N 0 0 426.904 4.185 50 5 IIBARN CNc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-] ZINC000009891990 132330976 /nfs/dbraw/zinc/33/09/76/132330976.db2.gz ILLFNCCVCYXRNQ-XVNBXDOJSA-N 0 0 435.311 4.305 50 5 IIBARN CC(=O)Nc1cc(NCC2(c3ccc4c(c3)OCCO4)CCCC2)c(F)cc1[N+](=O)[O-] ZINC000012743398 519706552 /nfs/dbraw/zinc/70/65/52/519706552.db2.gz GCYKCXSWNPFBHK-UHFFFAOYSA-N 0 0 429.448 4.387 50 5 IIBARN CCC(=O)OCCNc1cc(SCc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-] ZINC000020684561 521233165 /nfs/dbraw/zinc/23/31/65/521233165.db2.gz HMYSVAJDFFPQJG-UHFFFAOYSA-N 0 0 436.877 4.442 50 5 IIBARN CCCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012653549 521616802 /nfs/dbraw/zinc/61/68/02/521616802.db2.gz XJWQQEDAAGIPTN-UHFFFAOYSA-N 0 0 432.889 4.099 50 5 IIBARN Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1 ZINC000012881339 524222904 /nfs/dbraw/zinc/22/29/04/524222904.db2.gz WEPHCODQRPEHCX-UHFFFAOYSA-N 0 0 436.468 4.031 50 5 IIBARN O=C(c1cc(-c2ccccn2)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015924555 526593906 /nfs/dbraw/zinc/59/39/06/526593906.db2.gz BKHUWZVSRNCRBJ-UHFFFAOYSA-N 0 0 439.475 4.167 50 5 IIBARN O=C(NCc1ccccc1)/C(=C\c1ccccc1Cl)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000015356993 526730430 /nfs/dbraw/zinc/73/04/30/526730430.db2.gz HNYMJXMGDBFHOQ-KGENOOAVSA-N 0 0 435.867 4.336 50 5 IIBARN O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000016899409 527186678 /nfs/dbraw/zinc/18/66/78/527186678.db2.gz CDJIJCWVUSCUAA-CQSZACIVSA-N 0 0 429.351 4.194 50 5 IIBARN O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012821573 527497939 /nfs/dbraw/zinc/49/79/39/527497939.db2.gz AMZLHEOTICCIGZ-UHFFFAOYSA-N 0 0 446.435 4.085 50 5 IIBARN O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000022568515 527618015 /nfs/dbraw/zinc/61/80/15/527618015.db2.gz TURIOOLUOCMRPK-UHFFFAOYSA-N 0 0 427.464 4.128 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c(C)c1 ZINC000229945681 556411748 /nfs/dbraw/zinc/41/17/48/556411748.db2.gz IVBAGKFXHHRVFK-YTFSRNRJSA-N 0 0 443.459 4.263 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCCN(Cc2ccc(F)cc2)CC1 ZINC000029096158 556467514 /nfs/dbraw/zinc/46/75/14/556467514.db2.gz VYWTUBYQYBKIQZ-UHFFFAOYSA-N 0 0 443.522 4.028 50 5 IIBARN COc1ccc(CN(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000100673196 556642844 /nfs/dbraw/zinc/64/28/44/556642844.db2.gz XYPQCWDBERHMLC-UHFFFAOYSA-N 0 0 439.384 4.454 50 5 IIBARN CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000013513259 556666809 /nfs/dbraw/zinc/66/68/09/556666809.db2.gz PMTSHMRRUSUUBV-HKWRFOASSA-N 0 0 438.443 4.201 50 5 IIBARN O=C(COC(=O)c1cc(C2CC2)nc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000024195376 556689472 /nfs/dbraw/zinc/68/94/72/556689472.db2.gz NZKWFSOETNLNAA-UHFFFAOYSA-N 0 0 425.828 4.469 50 5 IIBARN O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000013546615 556695811 /nfs/dbraw/zinc/69/58/11/556695811.db2.gz OWRDRPGESADCCC-OVCLIPMQSA-N 0 0 435.255 4.299 50 5 IIBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(C[C@H]1CCCO1)C3=O ZINC000013779114 556731241 /nfs/dbraw/zinc/73/12/41/556731241.db2.gz WIVZWPHPNSRLEC-UTKZUKDTSA-N 0 0 434.448 4.042 50 5 IIBARN CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1 ZINC000003495712 556816898 /nfs/dbraw/zinc/81/68/98/556816898.db2.gz YSIMEMPBXQFOLJ-HNNXBMFYSA-N 0 0 442.324 4.392 50 5 IIBARN COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)s2)c1 ZINC000014945401 557123852 /nfs/dbraw/zinc/12/38/52/557123852.db2.gz WMZXNMYBUQPFQL-UHFFFAOYSA-N 0 0 446.510 4.170 50 5 IIBARN CSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 ZINC000000683663 557134375 /nfs/dbraw/zinc/13/43/75/557134375.db2.gz USRRHHXTKQAOQG-ZDUSSCGKSA-N 0 0 436.247 4.027 50 5 IIBARN Cc1ccc(C2=NN(C(=O)COC(=O)c3cccc([N+](=O)[O-])c3C)[C@H](c3ccco3)C2)cc1 ZINC000011398053 557139987 /nfs/dbraw/zinc/13/99/87/557139987.db2.gz HNTARAVWAXMFMG-NRFANRHFSA-N 0 0 447.447 4.339 50 5 IIBARN CC(C)C(=O)Nc1cccc(CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1 ZINC000026384710 557240067 /nfs/dbraw/zinc/24/00/67/557240067.db2.gz QANNGHBMPHAQDQ-UHFFFAOYSA-N 0 0 427.504 4.066 50 5 IIBARN O=C(c1c2ccccc2nnc1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000032953042 557258225 /nfs/dbraw/zinc/25/82/25/557258225.db2.gz DPYGXCYGKILLJN-UHFFFAOYSA-N 0 0 439.475 4.167 50 5 IIBARN O=C(Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 ZINC000101192147 557263046 /nfs/dbraw/zinc/26/30/46/557263046.db2.gz KPZRJAUWUAOSRL-UHFFFAOYSA-N 0 0 430.372 4.349 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000102710661 557364520 /nfs/dbraw/zinc/36/45/20/557364520.db2.gz ZQCIRMREFLSTAI-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002628663 562928754 /nfs/dbraw/zinc/92/87/54/562928754.db2.gz XQCSLUPAGUKJLX-UHFFFAOYSA-N 0 0 428.448 4.386 50 5 aggregator IIBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 ZINC000002859255 562930264 /nfs/dbraw/zinc/93/02/64/562930264.db2.gz JCMSWDROTSDXEU-OAHLLOKOSA-N 0 0 425.514 4.298 50 5 IIBARN Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-] ZINC000002937438 562930773 /nfs/dbraw/zinc/93/07/73/562930773.db2.gz SVCBSPWTFVYCOI-UHFFFAOYSA-N 0 0 440.506 4.344 50 5 IIBARN CCOC(CCn1c(=O)c2ccccc2nc1SCc1ccc([N+](=O)[O-])cc1)OCC ZINC000002973599 562931354 /nfs/dbraw/zinc/93/13/54/562931354.db2.gz ONRKVBIKXKURQN-UHFFFAOYSA-N 0 0 443.525 4.386 50 5 IIBARN CCCCc1nc2ccccc2n2c(-c3ccc(C)cc3)c3c(c12)n(C)c(=O)n(C)c3=O ZINC000003644458 562937288 /nfs/dbraw/zinc/93/72/88/562937288.db2.gz QTTKEOKOKWCUJQ-UHFFFAOYSA-N 0 0 426.520 4.356 50 5 IIBARN CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000009493233 562972179 /nfs/dbraw/zinc/97/21/79/562972179.db2.gz ITTORTKRIXSDMR-UHFFFAOYSA-N 0 0 445.819 4.259 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2cc([N+](=O)[O-])ccc21)Nc1ccc(F)c(Cl)c1 ZINC000027534118 563043384 /nfs/dbraw/zinc/04/33/84/563043384.db2.gz RIJGHXLXUOZUAK-UHFFFAOYSA-N 0 0 425.803 4.494 50 5 IIBARN O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1cccc([N+](=O)[O-])c1 ZINC000001022505 568652965 /nfs/dbraw/zinc/65/29/65/568652965.db2.gz UZZDMHZCRVJGOK-UHFFFAOYSA-N 0 0 435.259 4.138 50 5 IIBARN CN1C(=O)c2ccc(C(=O)Nc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2C1=O ZINC000001074321 568654765 /nfs/dbraw/zinc/65/47/65/568654765.db2.gz XQGXRHNQHQUCGG-UHFFFAOYSA-N 0 0 433.445 4.224 50 5 IIBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001115758 568659727 /nfs/dbraw/zinc/65/97/27/568659727.db2.gz WLDVMQQJEGXJQW-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN COc1cc2c(cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)oc1ccccc12 ZINC000003321493 568746024 /nfs/dbraw/zinc/74/60/24/568746024.db2.gz QSVDWGZKZQPUDW-UHFFFAOYSA-N 0 0 426.406 4.360 50 5 IIBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc32)CC1 ZINC000001312111 568779397 /nfs/dbraw/zinc/77/93/97/568779397.db2.gz NMMOWNWWACJJEB-UHFFFAOYSA-N 0 0 439.475 4.167 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl ZINC000015686142 568804575 /nfs/dbraw/zinc/80/45/75/568804575.db2.gz DMGRTCXYEZWAEH-UHFFFAOYSA-N 0 0 437.905 4.112 50 5 IIBARN Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cccc1[N+](=O)[O-] ZINC000015790786 568838586 /nfs/dbraw/zinc/83/85/86/568838586.db2.gz CPEWBJWJHRWDPB-UHFFFAOYSA-N 0 0 445.541 4.039 50 5 IIBARN Cc1cc(C(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)ccc1[N+](=O)[O-] ZINC000016046012 568868108 /nfs/dbraw/zinc/86/81/08/568868108.db2.gz GFGPBWRJQNNPKC-UHFFFAOYSA-N 0 0 431.514 4.109 50 5 IIBARN N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)S1 ZINC000016213795 568872853 /nfs/dbraw/zinc/87/28/53/568872853.db2.gz DJCDETDGLNTVTO-NVNXTCNLSA-N 0 0 434.271 4.075 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(I)cc1 ZINC000016345672 568877343 /nfs/dbraw/zinc/87/73/43/568877343.db2.gz IJHLZSCDOSGLHL-UHFFFAOYSA-N 0 0 429.239 4.017 50 5 IIBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1 ZINC000006280098 568881452 /nfs/dbraw/zinc/88/14/52/568881452.db2.gz VOOGBFMOPROTNF-UHFFFAOYSA-N 0 0 446.492 4.277 50 5 IIBARN CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001739241 568889506 /nfs/dbraw/zinc/88/95/06/568889506.db2.gz YEZITKBCNJJJGQ-FQEVSTJZSA-N 0 0 440.427 4.201 50 5 IIBARN CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000001793742 568908187 /nfs/dbraw/zinc/90/81/87/568908187.db2.gz WCLQIDPBCODTHD-GOSISDBHSA-N 0 0 443.521 4.498 50 5 biogenic IIBARN Cc1c(Cl)cccc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001807649 568908901 /nfs/dbraw/zinc/90/89/01/568908901.db2.gz CMGCDZVAKFBQJA-UHFFFAOYSA-N 0 0 429.860 4.352 50 5 IIBARN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1c1nc(-c2ccccc2)cs1 ZINC000016609628 568925627 /nfs/dbraw/zinc/92/56/27/568925627.db2.gz ACRHZYXIQZYRMS-AWEZNQCLSA-N 0 0 425.470 4.342 50 5 IIBARN CC1=Nc2ncnn2[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000036067932 568945352 /nfs/dbraw/zinc/94/53/52/568945352.db2.gz MXCAHEBFGHVXDZ-JNRLJJHESA-N 0 0 439.516 4.479 50 5 IIBARN COc1cc(OC)cc(N(Cc2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000036247506 568982249 /nfs/dbraw/zinc/98/22/49/568982249.db2.gz ZSKIKAFFSBFVKQ-UHFFFAOYSA-N 0 0 446.456 4.147 50 5 IIBARN COc1ccc(N(Cc2cccc(F)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247312 568982292 /nfs/dbraw/zinc/98/22/92/568982292.db2.gz WATDSUUVGKLANN-UHFFFAOYSA-N 0 0 446.456 4.147 50 5 IIBARN CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006878375 569096271 /nfs/dbraw/zinc/09/62/71/569096271.db2.gz RSJGFPMQRLFRLK-UHFFFAOYSA-N 0 0 446.920 4.203 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ncnc2sc3c(c21)CCCC3 ZINC000006906614 569105821 /nfs/dbraw/zinc/10/58/21/569105821.db2.gz LPLLLNNFSZANEW-UHFFFAOYSA-N 0 0 430.511 4.218 50 5 IIBARN CCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000037280391 569145815 /nfs/dbraw/zinc/14/58/15/569145815.db2.gz UPRADGBGDZUUHS-UHFFFAOYSA-N 0 0 431.492 4.429 50 5 IIBARN O=C(CCC(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002078152 569172257 /nfs/dbraw/zinc/17/22/57/569172257.db2.gz KIJGLCAJRNOMFZ-UHFFFAOYSA-N 0 0 432.432 4.466 50 5 IIBARN CC1(C)[C@@H]2OCC[C@H]2[C@@H]1OC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000170635008 569175978 /nfs/dbraw/zinc/17/59/78/569175978.db2.gz OLHCGTZQPAEAEX-OLMNPRSZSA-N 0 0 442.434 4.187 50 5 IIBARN CCSc1nnc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)s1 ZINC000002248756 569213518 /nfs/dbraw/zinc/21/35/18/569213518.db2.gz PLLYOUKEOWNNRK-UHFFFAOYSA-N 0 0 428.451 4.151 50 5 IIBARN COc1ccc2cc(-c3c4cnn(C)c4nc4c5ccc(O)cc5oc43)c(=O)n(C)c2c1 ZINC000253413186 569266026 /nfs/dbraw/zinc/26/60/26/569266026.db2.gz UBUFGWFZUJCDOY-UHFFFAOYSA-N 0 0 426.432 4.101 50 5 biogenic IIBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c(=O)n1CCOC ZINC000002306450 569271790 /nfs/dbraw/zinc/27/17/90/569271790.db2.gz JPYOJVSTKHRYFN-UHFFFAOYSA-N 0 0 447.926 4.205 50 5 IIBARN O=[N+]([O-])c1ccc(Sc2nnc(-c3ccncc3)n2Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000002333167 569274698 /nfs/dbraw/zinc/27/46/98/569274698.db2.gz NFLGBOCEJWCNMY-UHFFFAOYSA-N 0 0 434.437 4.356 50 5 IIBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c1=O ZINC000002400143 569299216 /nfs/dbraw/zinc/29/92/16/569299216.db2.gz FQYXDUQKWYJMLT-CYBMUJFWSA-N 0 0 427.464 4.292 50 5 IIBARN CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000002404319 569299998 /nfs/dbraw/zinc/29/99/98/569299998.db2.gz UHQUGKWKSXBEGR-GOSISDBHSA-N 0 0 448.460 4.173 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c1=O ZINC000002412948 569301191 /nfs/dbraw/zinc/30/11/91/569301191.db2.gz FZLJZRRYLZUGRC-UHFFFAOYSA-N 0 0 433.899 4.364 50 5 IIBARN Cc1cc(C(=O)N[C@H](CO)c2ccc(Br)cc2C(F)(F)F)ccc1[N+](=O)[O-] ZINC000225444563 569301449 /nfs/dbraw/zinc/30/14/49/569301449.db2.gz MKHYRZURVQQNDG-CQSZACIVSA-N 0 0 447.207 4.148 50 5 IIBARN Cc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1C ZINC000013389036 569315320 /nfs/dbraw/zinc/31/53/20/569315320.db2.gz PDAWGODYOKQUHG-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN Cc1cccc(C)c1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000013401643 569315332 /nfs/dbraw/zinc/31/53/32/569315332.db2.gz FQZDKAGVTAOUAX-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN O=c1c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000019807907 569329822 /nfs/dbraw/zinc/32/98/22/569329822.db2.gz WPGVTLHKHDVJES-UHFFFAOYSA-N 0 0 440.503 4.221 50 5 IIBARN Cc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1CCN(C(=O)c2ccco2)CC1 ZINC000020052168 569332868 /nfs/dbraw/zinc/33/28/68/569332868.db2.gz OXTCIQYDHKSVIS-UHFFFAOYSA-N 0 0 439.519 4.097 50 5 IIBARN Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000020151714 569336517 /nfs/dbraw/zinc/33/65/17/569336517.db2.gz CSJGDQYTBXGVJC-UHFFFAOYSA-N 0 0 435.505 4.041 50 5 IIBARN O=C(c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)c(Cl)c1)N1CCOCC1 ZINC000096274237 569388168 /nfs/dbraw/zinc/38/81/68/569388168.db2.gz LQDWDAHIPGUZNB-UHFFFAOYSA-N 0 0 447.278 4.227 50 5 IIBARN CCN1CCN(C(=O)C[C@@H](c2c[nH]c3ccc(Cl)cc32)c2ccccc2[N+](=O)[O-])CC1 ZINC000096275209 569388326 /nfs/dbraw/zinc/38/83/26/569388326.db2.gz NGPORNBJORHAHV-GOSISDBHSA-N 0 0 440.931 4.416 50 5 IIBARN CCN1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cc(C)ccc2F)CC1 ZINC000096290805 569391050 /nfs/dbraw/zinc/39/10/50/569391050.db2.gz SZSYIZANBCSSLA-GOSISDBHSA-N 0 0 438.503 4.210 50 5 IIBARN O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002636181 569413000 /nfs/dbraw/zinc/41/30/00/569413000.db2.gz NWYPNPIVNFTHMP-UHFFFAOYSA-N 0 0 443.456 4.337 50 5 IIBARN Cc1nn(Cc2ccccc2C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(C)c1[N+](=O)[O-] ZINC000002794424 569421616 /nfs/dbraw/zinc/42/16/16/569421616.db2.gz YDYVQFZVLHNGAK-UHFFFAOYSA-N 0 0 432.436 4.124 50 5 IIBARN CCOc1ccc2nc(NC(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)sc2c1 ZINC000002808139 569422429 /nfs/dbraw/zinc/42/24/29/569422429.db2.gz GJRCWSQNHNJSEI-UHFFFAOYSA-N 0 0 429.483 4.210 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccccc1Cl ZINC000227236877 569431908 /nfs/dbraw/zinc/43/19/08/569431908.db2.gz UEIHFDSZPPKBMU-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003039677 569437235 /nfs/dbraw/zinc/43/72/35/569437235.db2.gz JKRPPYKHUJKRCY-CQSZACIVSA-N 0 0 434.619 4.008 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1c2ccccc2nc2c1CCCC2 ZINC000003254961 569443026 /nfs/dbraw/zinc/44/30/26/569443026.db2.gz ZYZAJIXVZNHCDH-CQSZACIVSA-N 0 0 449.463 4.214 50 5 IIBARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000003295871 569444655 /nfs/dbraw/zinc/44/46/55/569444655.db2.gz OIUQWPGLBNJXFK-UHFFFAOYSA-N 0 0 446.488 4.084 50 5 IIBARN COc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c([N+](=O)[O-])cc1OC ZINC000003352474 569447468 /nfs/dbraw/zinc/44/74/68/569447468.db2.gz FAYXAPNMOLNTSW-SECBINFHSA-N 0 0 443.239 4.103 50 5 IIBARN Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCn3c(C)ncc3[N+](=O)[O-])cc12 ZINC000003384111 569448914 /nfs/dbraw/zinc/44/89/14/569448914.db2.gz SFGUHCBZDVSSHY-UHFFFAOYSA-N 0 0 445.888 4.319 50 5 IIBARN COc1ccccc1Nc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1cccc(NC(C)=O)c1 ZINC000058217168 569450610 /nfs/dbraw/zinc/45/06/10/569450610.db2.gz MVVNPXNJBKZZJQ-UHFFFAOYSA-N 0 0 449.467 4.356 50 5 IIBARN O=[N+]([O-])c1cc(CSc2n[nH]c(COc3ccc(Cl)cc3)n2)c2c(c1)COCO2 ZINC000003445795 569451404 /nfs/dbraw/zinc/45/14/04/569451404.db2.gz ZLGUCFHQMZVZBX-UHFFFAOYSA-N 0 0 434.861 4.104 50 5 IIBARN O=C(O[C@H]1CCOC1=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003481071 569452316 /nfs/dbraw/zinc/45/23/16/569452316.db2.gz IBTOHVFAQZXPCB-ZDUSSCGKSA-N 0 0 427.356 4.237 50 5 IIBARN Cc1nc(C)c([C@@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1 ZINC000058439035 569454757 /nfs/dbraw/zinc/45/47/57/569454757.db2.gz FGEPOHGLYMRVDZ-CZUORRHYSA-N 0 0 434.518 4.111 50 5 IIBARN Cc1nc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2n1-c1ccccc1 ZINC000008706422 569470508 /nfs/dbraw/zinc/47/05/08/569470508.db2.gz IIFIKHIDGUQKAF-UHFFFAOYSA-N 0 0 444.447 4.346 50 5 IIBARN CC(C)C[C@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 ZINC000009115500 569502770 /nfs/dbraw/zinc/50/27/70/569502770.db2.gz ZFKJZYNJKIYHDQ-IBGZPJMESA-N 0 0 445.545 4.357 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Oc1ccc(Br)cc1F ZINC000009119648 569503600 /nfs/dbraw/zinc/50/36/00/569503600.db2.gz LTWVCEHFRHNRKJ-UHFFFAOYSA-N 0 0 445.266 4.073 50 5 IIBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)CCCNC(=O)OC(C)(C)C)cc3oc12 ZINC000009129076 569505653 /nfs/dbraw/zinc/50/56/53/569505653.db2.gz IKOZWTXPXRYQAG-UHFFFAOYSA-N 0 0 427.453 4.171 50 5 IIBARN O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc([N+](=O)[O-])c1 ZINC000009138184 569507125 /nfs/dbraw/zinc/50/71/25/569507125.db2.gz FNHTYZLXEMXLFQ-UHFFFAOYSA-N 0 0 433.631 4.116 50 5 IIBARN O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000009185529 569510131 /nfs/dbraw/zinc/51/01/31/569510131.db2.gz PRCPCZXBRYQAOC-LJQANCHMSA-N 0 0 433.807 4.499 50 5 IIBARN Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cccc1[N+](=O)[O-] ZINC000009223321 569512934 /nfs/dbraw/zinc/51/29/34/569512934.db2.gz OCRLQZXSGDKIDR-UHFFFAOYSA-N 0 0 447.419 4.235 50 5 IIBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2cccnc2Cl)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009425407 569533229 /nfs/dbraw/zinc/53/32/29/569533229.db2.gz GEUSSIISGRWOND-GOSISDBHSA-N 0 0 425.828 4.488 50 5 IIBARN CC(C)OC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 ZINC000009428512 569533545 /nfs/dbraw/zinc/53/35/45/569533545.db2.gz KFUZRLZKQCYQQI-UHFFFAOYSA-N 0 0 425.832 4.283 50 5 IIBARN O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000009441272 569535394 /nfs/dbraw/zinc/53/53/94/569535394.db2.gz ULVLOHXJYLSCJI-UHFFFAOYSA-N 0 0 428.404 4.001 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc2c(c1)OCCCO2 ZINC000009467906 569538532 /nfs/dbraw/zinc/53/85/32/569538532.db2.gz BREXBASUPAQZJP-UHFFFAOYSA-N 0 0 441.465 4.301 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](NCc1ccccn1)c1ccccc1 ZINC000009492486 569540588 /nfs/dbraw/zinc/54/05/88/569540588.db2.gz IMLSTNCAJXNPQE-LJQANCHMSA-N 0 0 441.285 4.222 50 5 IIBARN C[C@H]1CN(C(=O)Cn2cc(SCc3cccc([N+](=O)[O-])c3)c3ccccc32)C[C@H](C)O1 ZINC000009519550 569544280 /nfs/dbraw/zinc/54/42/80/569544280.db2.gz KICJUBJZCXIFJH-IRXDYDNUSA-N 0 0 439.537 4.478 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 ZINC000009562391 569547280 /nfs/dbraw/zinc/54/72/80/569547280.db2.gz TXWGDZYGXUDTSH-UHFFFAOYSA-N 0 0 443.460 4.067 50 5 IIBARN Cc1ccc(NC(=O)[C@@H](Sc2nnnn2-c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009597066 569550904 /nfs/dbraw/zinc/55/09/04/569550904.db2.gz KVZIAUIDEJHFSS-FQEVSTJZSA-N 0 0 446.492 4.351 50 5 IIBARN CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)n2CC ZINC000009715126 569563054 /nfs/dbraw/zinc/56/30/54/569563054.db2.gz PPXWNLKMFDUOGW-UHFFFAOYSA-N 0 0 446.460 4.011 50 5 IIBARN CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1C ZINC000009716216 569563177 /nfs/dbraw/zinc/56/31/77/569563177.db2.gz WJKJARDBECMFNE-UHFFFAOYSA-N 0 0 427.844 4.463 50 5 IIBARN C[C@@H](OC(=O)c1cc(Br)ccc1O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009797869 569568475 /nfs/dbraw/zinc/56/84/75/569568475.db2.gz LKUGKLVKPRXEBU-SECBINFHSA-N 0 0 434.202 4.031 50 5 IIBARN O=C1N/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccc(F)cc1 ZINC000009846662 569571073 /nfs/dbraw/zinc/57/10/73/569571073.db2.gz GMHOXHLIDVFPSG-XKZIYDEJSA-N 0 0 447.422 4.406 50 5 IIBARN C[C@H]1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)c1c(F)cccc1F ZINC000001385980 132244626 /nfs/dbraw/zinc/24/46/26/132244626.db2.gz ZSXAWCYOMNLHGK-AWEZNQCLSA-N 0 0 437.402 4.455 50 5 IIBARN Cc1cc(NC(=O)C2=C(C)N(c3ccccc3)C(=S)N[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000010352982 132246385 /nfs/dbraw/zinc/24/63/85/132246385.db2.gz SHULDHFNHCWGQP-HXUWFJFHSA-N 0 0 449.492 4.240 50 5 IIBARN O=c1[nH]c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1N1CCN(c2ccccc2)CC1 ZINC000002445125 132254518 /nfs/dbraw/zinc/25/45/18/132254518.db2.gz KSALJLZEFFCOPL-UHFFFAOYSA-N 0 0 426.476 4.430 50 5 IIBARN O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000008666158 132289521 /nfs/dbraw/zinc/28/95/21/132289521.db2.gz OFOGKCYSAVPKFA-UHFFFAOYSA-N 0 0 426.325 4.343 50 5 IIBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)N1CC(=O)Nc2ccccc21 ZINC000008760679 132293547 /nfs/dbraw/zinc/29/35/47/132293547.db2.gz QNXWXSVBRQAAIY-UHFFFAOYSA-N 0 0 439.500 4.113 50 5 IIBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1 ZINC000008817631 132294857 /nfs/dbraw/zinc/29/48/57/132294857.db2.gz XMBMKGFIGNUDPN-UHFFFAOYSA-N 0 0 431.448 4.205 50 5 IIBARN O=C(c1ccc(Cl)cc1Cl)N1CCOC12CCN(c1ccc([N+](=O)[O-])cc1)CC2 ZINC000008855434 132296209 /nfs/dbraw/zinc/29/62/09/132296209.db2.gz HBJBKFYIENMCOH-UHFFFAOYSA-N 0 0 436.295 4.371 50 5 IIBARN Cc1c(O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)ccc2c3ccccc3c(=O)oc12 ZINC000008997178 132300244 /nfs/dbraw/zinc/30/02/44/132300244.db2.gz NHBRJLRLHPKCMM-LJQANCHMSA-N 0 0 442.515 4.371 50 5 IIBARN C[C@H]1CN(c2c(Cl)cccc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000009089976 132302599 /nfs/dbraw/zinc/30/25/99/132302599.db2.gz IULSYJQDRHKHEI-HNNXBMFYSA-N 0 0 445.928 4.301 50 5 IIBARN Nc1nc(NCCc2ccccc2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000009191740 132307979 /nfs/dbraw/zinc/30/79/79/132307979.db2.gz SJCKFYJMUAXNMG-UHFFFAOYSA-N 0 0 432.528 4.081 50 5 IIBARN Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000009971765 132333364 /nfs/dbraw/zinc/33/33/64/132333364.db2.gz QOLXFCAEUMUPBR-UHFFFAOYSA-N 0 0 443.569 4.462 50 5 IIBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1 ZINC000009971867 132333388 /nfs/dbraw/zinc/33/33/88/132333388.db2.gz OQKPXHLYQXWYLA-UHFFFAOYSA-N 0 0 440.544 4.414 50 5 IIBARN CCCCCNC(=O)CSc1ccc(C(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] ZINC000020664307 520196045 /nfs/dbraw/zinc/19/60/45/520196045.db2.gz PWRAWVOZSVWEGM-UHFFFAOYSA-N 0 0 431.514 4.254 50 5 IIBARN CCN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012803469 520352880 /nfs/dbraw/zinc/35/28/80/520352880.db2.gz SQQJIINQKGRRDO-UHFFFAOYSA-N 0 0 440.283 4.229 50 5 IIBARN CCN(CC)C(=O)c1cccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1 ZINC000014808706 520559976 /nfs/dbraw/zinc/55/99/76/520559976.db2.gz MBFBOQBSCLIFQR-UHFFFAOYSA-N 0 0 427.504 4.275 50 5 IIBARN CN(C)c1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1[N+](=O)[O-] ZINC000018161302 522146966 /nfs/dbraw/zinc/14/69/66/522146966.db2.gz RNNGMTSNQRABNE-UHFFFAOYSA-N 0 0 444.376 4.148 50 5 IIBARN COc1ccc(N2C(=O)[C@H]3CS[C@@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1Cl ZINC000012371111 524397049 /nfs/dbraw/zinc/39/70/49/524397049.db2.gz GMWVSWWJFFQDKK-PBHICJAKSA-N 0 0 435.914 4.005 50 5 IIBARN Cc1cccc(N2C(=O)CSC23CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC3)c1 ZINC000034927501 524534441 /nfs/dbraw/zinc/53/44/41/524534441.db2.gz LQPLPANWMKPCNT-UHFFFAOYSA-N 0 0 426.498 4.007 50 5 IIBARN COc1ccc(OC)c2c1CN(c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])C[C@@H]2O ZINC000021674324 524922272 /nfs/dbraw/zinc/92/22/72/524922272.db2.gz MZKJVKCKMVUFON-AWEZNQCLSA-N 0 0 432.782 4.338 50 5 IIBARN Cc1ccc(NC(=O)CCN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000035549228 525034435 /nfs/dbraw/zinc/03/44/35/525034435.db2.gz GWLPOLRBMIGFNB-LDADJPATSA-N 0 0 425.466 4.277 50 5 IIBARN Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cccc1[N+](=O)[O-] ZINC000015856531 525599750 /nfs/dbraw/zinc/59/97/50/525599750.db2.gz LSSCZIVGKHNINS-UHFFFAOYSA-N 0 0 433.449 4.233 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1 ZINC000012361434 526087981 /nfs/dbraw/zinc/08/79/81/526087981.db2.gz DVNXOUFNINDMQD-HXUWFJFHSA-N 0 0 431.901 4.152 50 5 IIBARN Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000012858806 526579882 /nfs/dbraw/zinc/57/98/82/526579882.db2.gz IGSFAPMWTSEQGB-UHFFFAOYSA-N 0 0 435.914 4.432 50 5 IIBARN O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022907051 526580399 /nfs/dbraw/zinc/58/03/99/526580399.db2.gz ZODINQBXVMKGCS-HXUWFJFHSA-N 0 0 425.872 4.371 50 5 IIBARN O=C(COc1ccccc1[N+](=O)[O-])NCc1ccc(-c2ccc(Br)cc2)o1 ZINC000012776873 526996091 /nfs/dbraw/zinc/99/60/91/526996091.db2.gz WRJVFSQRGBFKLL-UHFFFAOYSA-N 0 0 431.242 4.313 50 5 IIBARN O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1ccc([N+](=O)[O-])cc1 ZINC000033932107 527083204 /nfs/dbraw/zinc/08/32/04/527083204.db2.gz OGACDBQDQCLCSG-UHFFFAOYSA-N 0 0 436.449 4.441 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc(Cl)cc1 ZINC000012377262 527188045 /nfs/dbraw/zinc/18/80/45/527188045.db2.gz LYUQTNGIOXENPN-HSZRJFAPSA-N 0 0 436.851 4.256 50 5 IIBARN O=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000020894463 527325380 /nfs/dbraw/zinc/32/53/80/527325380.db2.gz OGVVEAGYHGXDRI-UHFFFAOYSA-N 0 0 442.479 4.029 50 5 IIBARN Cc1cccc(-c2c3c(c4c(-c5cccnc5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)c1 ZINC000001131303 555644873 /nfs/dbraw/zinc/64/48/73/555644873.db2.gz AWMUQQMRNGFDMS-UHFFFAOYSA-N 0 0 447.498 4.076 50 5 IIBARN N=c1c2sc3nc4ccccc4n3c2ncn1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008426324 556168865 /nfs/dbraw/zinc/16/88/65/556168865.db2.gz KSRCFJHTUPUPBN-UHFFFAOYSA-N 0 0 443.414 4.173 50 5 IIBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 ZINC000032617795 556409082 /nfs/dbraw/zinc/40/90/82/556409082.db2.gz WIHUONAVWKFJJC-STZFKDTASA-N 0 0 433.464 4.459 50 5 IIBARN COc1ccccc1[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)[NH+]1CCCCC1 ZINC000059782448 556418578 /nfs/dbraw/zinc/41/85/78/556418578.db2.gz UGOBJEAXCGULOG-JOCHJYFZSA-N 0 0 438.528 4.135 50 5 IIBARN Cc1csc(Sc2ccc(C(=O)NC[C@](C)(O)c3ccccc3)cc2[N+](=O)[O-])n1 ZINC000072285030 556475721 /nfs/dbraw/zinc/47/57/21/556475721.db2.gz NXBCIBDOZXLDDV-FQEVSTJZSA-N 0 0 429.523 4.148 50 5 IIBARN C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1)c1nc(-c2cccnc2)no1 ZINC000032901406 556534714 /nfs/dbraw/zinc/53/47/14/556534714.db2.gz ZXVUWTHNZAIQKE-OAHLLOKOSA-N 0 0 437.456 4.194 50 5 IIBARN O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013642505 556705463 /nfs/dbraw/zinc/70/54/63/556705463.db2.gz RKMWDSHBIOATSH-UHFFFAOYSA-N 0 0 432.408 4.384 50 5 IIBARN CC1=Nc2ncnn2[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000036067930 556710345 /nfs/dbraw/zinc/71/03/45/556710345.db2.gz MXCAHEBFGHVXDZ-WHIZCHOSSA-N 0 0 439.516 4.479 50 5 IIBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)Oc1ccccc1 ZINC000013850105 556746184 /nfs/dbraw/zinc/74/61/84/556746184.db2.gz XGDJXLTZMPYGHK-AWEZNQCLSA-N 0 0 427.486 4.077 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl ZINC000010728873 557021368 /nfs/dbraw/zinc/02/13/68/557021368.db2.gz CEOPVOBTTQWPAR-NSHDSACASA-N 0 0 427.240 4.159 50 5 IIBARN COc1ccc(-c2ccc(/C=c3\sc4nc5c(cc(C)cc5C)n4c3=O)o2)c([N+](=O)[O-])c1 ZINC000000657095 557125057 /nfs/dbraw/zinc/12/50/57/557125057.db2.gz QIXKGGBHHMQRSJ-JAIQZWGSSA-N 0 0 447.472 4.251 50 5 IIBARN COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccccc1)CC2 ZINC000000716132 557148098 /nfs/dbraw/zinc/14/80/98/557148098.db2.gz XJNALYCRJLKSSS-RUZDIDTESA-N 0 0 448.475 4.165 50 5 IIBARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000101640105 557292099 /nfs/dbraw/zinc/29/20/99/557292099.db2.gz ZLAMWOTWAMBKOV-ROUUACIJSA-N 0 0 425.872 4.358 50 5 aggregator IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c(C)c1 ZINC000102754408 557383937 /nfs/dbraw/zinc/38/39/37/557383937.db2.gz WKNBXXKEUJIMDM-XPWALMASSA-N 0 0 443.459 4.263 50 5 IIBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(SC/C=C\c2ccccc2)s1 ZINC000033475815 557400863 /nfs/dbraw/zinc/40/08/63/557400863.db2.gz AKHMYTJUCISVBX-TWGQIWQCSA-N 0 0 428.495 4.269 50 5 IIBARN O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000103084532 557418442 /nfs/dbraw/zinc/41/84/42/557418442.db2.gz AVMXLAFLBQCGDD-AKIFATBCSA-N 0 0 427.476 4.041 50 5 IIBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(Cl)c4)c(O)c23)cc1 ZINC000103528960 557438776 /nfs/dbraw/zinc/43/87/76/557438776.db2.gz NHDGFTKGJFLBOM-PZJWPPBQSA-N 0 0 446.850 4.031 50 5 IIBARN COc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000103734707 557440890 /nfs/dbraw/zinc/44/08/90/557440890.db2.gz LLEJYFQCLQJHIN-JWGURIENSA-N 0 0 431.448 4.403 50 5 IIBARN CN(C)c1ccc(C(=O)c2ccccc2C(=O)Nc2ccc(F)cc2F)cc1[N+](=O)[O-] ZINC000024588663 557501178 /nfs/dbraw/zinc/50/11/78/557501178.db2.gz ISEWFKBQJGKZJS-UHFFFAOYSA-N 0 0 425.391 4.422 50 5 IIBARN Cc1cc(C)cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000000871626 557840995 /nfs/dbraw/zinc/84/09/95/557840995.db2.gz IPCVEPBTTXRNAV-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN COCCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(Cl)cc1)c2=O ZINC000002255907 562926655 /nfs/dbraw/zinc/92/66/55/562926655.db2.gz WXZAGXWTWZPEEA-UHFFFAOYSA-N 0 0 447.926 4.341 50 5 IIBARN COc1cccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)c1 ZINC000003439306 562935901 /nfs/dbraw/zinc/93/59/01/562935901.db2.gz QQSVIXZIBFAJFQ-UHFFFAOYSA-N 0 0 432.483 4.357 50 5 aggregator IIBARN COc1cc(NC(=O)COC(=O)CSc2ccc3ccccc3c2)c(C)cc1[N+](=O)[O-] ZINC000008691244 562963444 /nfs/dbraw/zinc/96/34/44/562963444.db2.gz IBCFDRCXDOTMOO-UHFFFAOYSA-N 0 0 440.477 4.339 50 5 IIBARN Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c([N+](=O)[O-])n1 ZINC000009510069 562972637 /nfs/dbraw/zinc/97/26/37/562972637.db2.gz GFQYKFQVFAOZOW-QGZVFWFLSA-N 0 0 440.843 4.301 50 5 IIBARN Cn1c2ccccc2nc1SCc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001053976 568654573 /nfs/dbraw/zinc/65/45/73/568654573.db2.gz VVXZAQCOPYHTRE-UHFFFAOYSA-N 0 0 443.488 4.473 50 5 IIBARN O=C(CCSc1ccc([N+](=O)[O-])cc1)Oc1ccc(I)cc1 ZINC000001132860 568661831 /nfs/dbraw/zinc/66/18/31/568661831.db2.gz HNWKZUSOGPUKOB-UHFFFAOYSA-N 0 0 429.235 4.287 50 5 IIBARN O=C(OCc1ccc(Cl)cc1)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001136560 568661876 /nfs/dbraw/zinc/66/18/76/568661876.db2.gz OTBKUJOWAZSKTG-UHFFFAOYSA-N 0 0 436.807 4.406 50 5 IIBARN Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000001135851 568661903 /nfs/dbraw/zinc/66/19/03/568661903.db2.gz GQCSYYHRXZWCSB-UHFFFAOYSA-N 0 0 425.462 4.234 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000001160574 568664105 /nfs/dbraw/zinc/66/41/05/568664105.db2.gz UKIBGHQMOLQGQA-HSZRJFAPSA-N 0 0 436.851 4.256 50 5 IIBARN Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000001178161 568734103 /nfs/dbraw/zinc/73/41/03/568734103.db2.gz AKSWXSCMXIZWJF-NRFANRHFSA-N 0 0 443.459 4.058 50 5 IIBARN Cc1ccc(C)c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000001178160 568734145 /nfs/dbraw/zinc/73/41/45/568734145.db2.gz AKSWXSCMXIZWJF-OAQYLSRUSA-N 0 0 443.459 4.058 50 5 IIBARN CC(C)NC(=O)c1ccc(N2CCO[C@@H](c3ccc(Br)cc3)C2)c([N+](=O)[O-])c1 ZINC000063254908 568738444 /nfs/dbraw/zinc/73/84/44/568738444.db2.gz SYFHTEBYYOAWFN-LJQANCHMSA-N 0 0 448.317 4.073 50 5 IIBARN CC(=O)Nc1cccc(O[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 ZINC000001480467 568824457 /nfs/dbraw/zinc/82/44/57/568824457.db2.gz GQWJNMYVIKJELY-MRXNPFEDSA-N 0 0 446.674 4.058 50 5 IIBARN O=C(CCCOc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br ZINC000006144214 568845197 /nfs/dbraw/zinc/84/51/97/568845197.db2.gz LNTBWQZCAHFOJZ-UHFFFAOYSA-N 0 0 438.303 4.030 50 5 IIBARN O=C(c1cc(-c2ccco2)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015924548 568858687 /nfs/dbraw/zinc/85/86/87/568858687.db2.gz NIJRKTLUUAAURD-UHFFFAOYSA-N 0 0 428.448 4.365 50 5 IIBARN Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000015924537 568858697 /nfs/dbraw/zinc/85/86/97/568858697.db2.gz RDMUEHZBSIGLPX-UHFFFAOYSA-N 0 0 447.520 4.266 50 5 IIBARN CCOc1cc(C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OCC(C)C ZINC000016143582 568871827 /nfs/dbraw/zinc/87/18/27/568871827.db2.gz NNBOEPZKCUPHTO-UHFFFAOYSA-N 0 0 446.500 4.018 50 5 IIBARN COC(=O)c1c(NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 ZINC000016360992 568878717 /nfs/dbraw/zinc/87/87/17/568878717.db2.gz HQOJKEFFCYCJSB-JTQLQIEISA-N 0 0 435.527 4.385 50 5 IIBARN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1)N(Cc1cccs1)Cc1ccccc1 ZINC000035796647 568923351 /nfs/dbraw/zinc/92/33/51/568923351.db2.gz CKZGUOVPXLXVPC-UHFFFAOYSA-N 0 0 449.532 4.490 50 5 IIBARN COC(=O)NC(=S)Nc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 ZINC000005318648 568940254 /nfs/dbraw/zinc/94/02/54/568940254.db2.gz GGUNTXWFAPEIDC-UHFFFAOYSA-N 0 0 428.477 4.379 50 5 IIBARN O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002064361 568941121 /nfs/dbraw/zinc/94/11/21/568941121.db2.gz LSWKPZRDXFAKHY-UHFFFAOYSA-N 0 0 434.433 4.235 50 5 IIBARN COc1ccc(N(Cc2cccc(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247852 568982510 /nfs/dbraw/zinc/98/25/10/568982510.db2.gz QJYXUSIFEGTBNN-UHFFFAOYSA-N 0 0 428.466 4.008 50 5 IIBARN COc1cccc(CCNc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])c1 ZINC000169694744 569076643 /nfs/dbraw/zinc/07/66/43/569076643.db2.gz SRLNWLSQQJFVEU-BEVDRBHNSA-N 0 0 437.496 4.184 50 5 IIBARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]1c1cccs1 ZINC000239377810 569138951 /nfs/dbraw/zinc/13/89/51/569138951.db2.gz OCTBGNLBMWPCNX-UFYCRDLUSA-N 0 0 435.461 4.016 50 5 IIBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC[C@]2(O)CCC[C@H](C(F)(F)F)C2)CC1 ZINC000170602561 569143430 /nfs/dbraw/zinc/14/34/30/569143430.db2.gz XCQADDVVBHYXBM-YWZLYKJASA-N 0 0 443.466 4.045 50 5 IIBARN Cc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1[N+](=O)[O-] ZINC000009870010 569149369 /nfs/dbraw/zinc/14/93/69/569149369.db2.gz DOZJLUPPTKZOIV-HNNXBMFYSA-N 0 0 425.388 4.364 50 5 IIBARN O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000016790857 569162049 /nfs/dbraw/zinc/16/20/49/569162049.db2.gz ZYESANJYRLXNOG-CQSZACIVSA-N 0 0 433.635 4.041 50 5 IIBARN COc1ccc(CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1[N+](=O)[O-] ZINC000016974477 569168467 /nfs/dbraw/zinc/16/84/67/569168467.db2.gz YCBNXWLRHOLWMY-CSKARUKUSA-N 0 0 428.495 4.399 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@@H](O)c1c(Cl)cccc1Cl ZINC000170637443 569178425 /nfs/dbraw/zinc/17/84/25/569178425.db2.gz SOOVHIBFUJAVSH-HXUWFJFHSA-N 0 0 441.314 4.311 50 5 IIBARN COc1cccc(C(=O)N/C(=C\c2ccccc2OC)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000027521828 569218551 /nfs/dbraw/zinc/21/85/51/569218551.db2.gz LVLQCTPLLBQLRL-QNGOZBTKSA-N 0 0 447.447 4.022 50 5 IIBARN COc1cccc(C(=O)N/C(=C\c2ccccc2OC)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000027521808 569218904 /nfs/dbraw/zinc/21/89/04/569218904.db2.gz NGLSAKJDZDFAFU-STZFKDTASA-N 0 0 447.447 4.022 50 5 IIBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1 ZINC000027522227 569253674 /nfs/dbraw/zinc/25/36/74/569253674.db2.gz MOVQZVBPBXFQLD-ZHZULCJRSA-N 0 0 435.411 4.152 50 5 IIBARN O=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002288049 569263978 /nfs/dbraw/zinc/26/39/78/569263978.db2.gz LYGQAELDMBRVFZ-UHFFFAOYSA-N 0 0 429.388 4.352 50 5 IIBARN COc1ccc(C(=O)c2nn(-c3ccccc3)c3nc4cc([N+](=O)[O-])ccc4nc23)cc1 ZINC000027530840 569265452 /nfs/dbraw/zinc/26/54/52/569265452.db2.gz QNKBDWIWPPHBJH-UHFFFAOYSA-N 0 0 425.404 4.117 50 5 IIBARN O=C(/C=C/c1ccccc1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002315127 569272577 /nfs/dbraw/zinc/27/25/77/569272577.db2.gz QQIUTARWGNPRPF-BJMVGYQFSA-N 0 0 449.897 4.189 50 5 IIBARN CC(C)(C)c1ccc(COn2c3ccccc3[n+]([O-])c(-c3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000002316091 569272613 /nfs/dbraw/zinc/27/26/13/569272613.db2.gz OQRNEUVVWCYCPR-UHFFFAOYSA-N 0 0 445.475 4.136 50 5 IIBARN CCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c1=O ZINC000002352273 569284148 /nfs/dbraw/zinc/28/41/48/569284148.db2.gz KCIGEMZDKVBWNV-UHFFFAOYSA-N 0 0 427.464 4.203 50 5 IIBARN Cc1ccc(C)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 ZINC000009058429 569293273 /nfs/dbraw/zinc/29/32/73/569293273.db2.gz QYUFWUUCERELOQ-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cccc(Br)c1 ZINC000009601675 569297422 /nfs/dbraw/zinc/29/74/22/569297422.db2.gz KDPZMNBPNPRINN-UHFFFAOYSA-N 0 0 432.196 4.218 50 5 IIBARN CCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000002436212 569303821 /nfs/dbraw/zinc/30/38/21/569303821.db2.gz CCKCAKLZNAAARX-UHFFFAOYSA-N 0 0 434.297 4.456 50 5 IIBARN O=c1ccn(-c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c32)cc1[N+](=O)[O-] ZINC000078968102 569320713 /nfs/dbraw/zinc/32/07/13/569320713.db2.gz QHFQFNITDJCSIL-UHFFFAOYSA-N 0 0 427.445 4.479 50 5 IIBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019644456 569325011 /nfs/dbraw/zinc/32/50/11/569325011.db2.gz ZNZDFRDFBBMKFS-UHFFFAOYSA-N 0 0 446.463 4.050 50 5 IIBARN Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 ZINC000020280121 569358631 /nfs/dbraw/zinc/35/86/31/569358631.db2.gz CVTLXAQQVYONJI-UHFFFAOYSA-N 0 0 436.449 4.303 50 5 IIBARN CC(=O)NCc1ccc(C(=O)O[C@@H](c2ccc(Br)cc2)C(C)(C)[N+](=O)[O-])cc1 ZINC000096013369 569380178 /nfs/dbraw/zinc/38/01/78/569380178.db2.gz FBXSJRHNAGFCRA-SFHVURJKSA-N 0 0 449.301 4.039 50 5 IIBARN CCN1CCN(C(=O)C[C@H](CCc2ccccc2)c2c[nH]c3ccc([N+](=O)[O-])cc32)CC1 ZINC000096275224 569388267 /nfs/dbraw/zinc/38/82/67/569388267.db2.gz CRMAZSPORYUVCB-FQEVSTJZSA-N 0 0 434.540 4.347 50 5 IIBARN COc1ccc2[nH]cc([C@H](CC(=O)NCCc3ccccn3)c3ccccc3[N+](=O)[O-])c2c1 ZINC000096276782 569388632 /nfs/dbraw/zinc/38/86/32/569388632.db2.gz DEUSAJAIELHAEJ-HXUWFJFHSA-N 0 0 444.491 4.361 50 5 IIBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)C(C)C)CC2)n1 ZINC000096317107 569393126 /nfs/dbraw/zinc/39/31/26/569393126.db2.gz NQSNGPQNFHIBHH-QGZVFWFLSA-N 0 0 439.560 4.102 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002478541 569404307 /nfs/dbraw/zinc/40/43/07/569404307.db2.gz NDZOPIAFILCWNA-BWWMBTDCSA-N 0 0 426.428 4.000 50 5 IIBARN CCCCCC(=O)N[C@H](Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000002702032 569417287 /nfs/dbraw/zinc/41/72/87/569417287.db2.gz TWAOBNMCNROOSI-CYBMUJFWSA-N 0 0 428.656 4.275 50 5 IIBARN O=C(NCCNc1ccc2ccccc2c1)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1 ZINC000002965658 569433001 /nfs/dbraw/zinc/43/30/01/569433001.db2.gz OWZOTKBOZFSJTC-UHFFFAOYSA-N 0 0 442.906 4.496 50 5 IIBARN O=C(NC[C@H]1CCCO1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000003021392 569435932 /nfs/dbraw/zinc/43/59/32/569435932.db2.gz HDJWDNBAWJSSDI-CQSZACIVSA-N 0 0 437.315 4.417 50 5 IIBARN Cc1cc(SCC(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc2ccccc12 ZINC000003263392 569443277 /nfs/dbraw/zinc/44/32/77/569443277.db2.gz GDPQRQZZVCYOSR-AWEZNQCLSA-N 0 0 425.466 4.114 50 5 IIBARN COc1ccccc1C[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000058106964 569447470 /nfs/dbraw/zinc/44/74/70/569447470.db2.gz RPMCMBOMLTUZAE-SFHVURJKSA-N 0 0 440.521 4.426 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ncnc2scc(-c3ccccc3)c21 ZINC000003370117 569448327 /nfs/dbraw/zinc/44/83/27/569448327.db2.gz NDAFRSNSBQAKMI-UHFFFAOYSA-N 0 0 436.449 4.293 50 5 IIBARN Cc1oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2c1C(=O)OC(C)C ZINC000004149961 569460417 /nfs/dbraw/zinc/46/04/17/569460417.db2.gz RKNAIEPMZTWGNR-UHFFFAOYSA-N 0 0 432.454 4.324 50 5 IIBARN Cc1ccc(CN2c3ccccc3[C@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000008856402 569479794 /nfs/dbraw/zinc/47/97/94/569479794.db2.gz IWIHDCWUESTGFV-RUZDIDTESA-N 0 0 430.460 4.219 50 5 IIBARN Cc1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c([N+](=O)[O-])n1 ZINC000008861972 569480087 /nfs/dbraw/zinc/48/00/87/569480087.db2.gz CULBRFJSBLJLKL-UHFFFAOYSA-N 0 0 429.436 4.168 50 5 IIBARN COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=S)N[C@@H]1c1cc([N+](=O)[O-])c(F)cc1F ZINC000040152373 569493437 /nfs/dbraw/zinc/49/34/37/569493437.db2.gz KPOSRMKVNBYUMW-LJQANCHMSA-N 0 0 447.463 4.373 50 5 IIBARN Cc1nc2sc3c(ncn(Cc4ccc([N+](=O)[O-])cc4)c3=O)c2c2c1COC(C)(C)C2 ZINC000008993178 569495459 /nfs/dbraw/zinc/49/54/59/569495459.db2.gz KZCNDEAINDRLMD-UHFFFAOYSA-N 0 0 436.493 4.122 50 5 IIBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(-c2ccccc2)c3=O)c(OC)c1 ZINC000009076570 569500340 /nfs/dbraw/zinc/50/03/40/569500340.db2.gz PJHUJJASFCWUQD-UHFFFAOYSA-N 0 0 449.470 4.290 50 5 IIBARN CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000009128723 569505470 /nfs/dbraw/zinc/50/54/70/569505470.db2.gz UMJIVCDZHGORSD-SFHVURJKSA-N 0 0 447.443 4.262 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1C[C@H]1CCCO1 ZINC000009159097 569508576 /nfs/dbraw/zinc/50/85/76/569508576.db2.gz VTMOELVYQOHZTE-DNVCBOLYSA-N 0 0 440.839 4.079 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1C[C@@H]1CCCO1 ZINC000009185531 569510095 /nfs/dbraw/zinc/51/00/95/569510095.db2.gz QTTZWQUJQJEZAK-KXBFYZLASA-N 0 0 440.839 4.079 50 5 IIBARN CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000009235291 569514066 /nfs/dbraw/zinc/51/40/66/569514066.db2.gz ZYLRAWRWBDTNBO-SFHVURJKSA-N 0 0 444.900 4.412 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000009235318 569514091 /nfs/dbraw/zinc/51/40/91/569514091.db2.gz LCMWRHVBRKMAMK-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN Cc1cc(C)n2c(Br)c(CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc2n1 ZINC000009327416 569522726 /nfs/dbraw/zinc/52/27/26/569522726.db2.gz MLRNLRUSYBEKTG-UHFFFAOYSA-N 0 0 433.291 4.185 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCCCC2 ZINC000009372925 569526898 /nfs/dbraw/zinc/52/68/98/569526898.db2.gz RDGDYWPWCPGJEF-UHFFFAOYSA-N 0 0 449.463 4.216 50 5 IIBARN O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccccc1[N+](=O)[O-] ZINC000009545495 569546155 /nfs/dbraw/zinc/54/61/55/569546155.db2.gz VURPISPFTOQYFJ-UHFFFAOYSA-N 0 0 431.495 4.259 50 5 IIBARN O=C(NCCC(c1ccccc1)c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009613536 569553001 /nfs/dbraw/zinc/55/30/01/569553001.db2.gz KVLKIOGMLDMOBL-UHFFFAOYSA-N 0 0 445.519 4.383 50 5 IIBARN Cc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009717705 569563248 /nfs/dbraw/zinc/56/32/48/569563248.db2.gz HSMFULMAPHVJKR-GFCCVEGCSA-N 0 0 429.816 4.396 50 5 IIBARN Cc1cc(OCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc(C)c1Cl ZINC000004089291 132269559 /nfs/dbraw/zinc/26/95/59/132269559.db2.gz OIDWYTGBPULZSJ-UHFFFAOYSA-N 0 0 438.311 4.246 50 5 IIBARN C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009429839 132316900 /nfs/dbraw/zinc/31/69/00/132316900.db2.gz LVUUEQMOEUGJLM-KRWDZBQOSA-N 0 0 446.478 4.201 50 5 IIBARN C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009433907 132317300 /nfs/dbraw/zinc/31/73/00/132317300.db2.gz LVUUEQMOEUGJLM-QGZVFWFLSA-N 0 0 446.478 4.201 50 5 IIBARN CC(C)CSc1nn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=S)s1 ZINC000012563820 519769893 /nfs/dbraw/zinc/76/98/93/519769893.db2.gz MLVUDPXPODDCOP-UHFFFAOYSA-N 0 0 425.605 4.110 50 5 IIBARN CCOC(=O)[C@@H]([C@H](C)CC)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020678149 521088127 /nfs/dbraw/zinc/08/81/27/521088127.db2.gz HLDSUUOWHLSNEX-DYESRHJHSA-N 0 0 448.541 4.072 50 5 IIBARN CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@H](CC)C2 ZINC000015240337 521408107 /nfs/dbraw/zinc/40/81/07/521408107.db2.gz NQWWKBTUJHUUHH-CYBMUJFWSA-N 0 0 432.498 4.365 50 5 IIBARN COC(=O)CCCCCCCCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000015304428 522985831 /nfs/dbraw/zinc/98/58/31/522985831.db2.gz HDEFVENRBJNRRZ-UHFFFAOYSA-N 0 0 434.942 4.210 50 5 IIBARN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)o1 ZINC000035767102 524419320 /nfs/dbraw/zinc/41/93/20/524419320.db2.gz LCFVWYVLLMGLSE-UHFFFAOYSA-N 0 0 447.491 4.330 50 5 IIBARN Cc1cc(C)n(CCN(C(=O)c2ccc([N+](=O)[O-])s2)c2nc3ccccc3s2)n1 ZINC000035597605 524527311 /nfs/dbraw/zinc/52/73/11/524527311.db2.gz KCUGLLIBYRXJOX-UHFFFAOYSA-N 0 0 427.511 4.426 50 5 IIBARN COc1ccc(OC)c2c1CN(c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])C[C@H]2O ZINC000021674327 524923100 /nfs/dbraw/zinc/92/31/00/524923100.db2.gz MZKJVKCKMVUFON-CQSZACIVSA-N 0 0 432.782 4.338 50 5 IIBARN Cc1ccc(NC(=O)[C@@H](NC[C@@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012599899 525198048 /nfs/dbraw/zinc/19/80/48/525198048.db2.gz KISILZSJGINQGN-JPYJTQIMSA-N 0 0 433.464 4.013 50 5 IIBARN COc1ccc2[nH]cc(CCNC(=O)COc3ccc4c(c3)oc(=O)c3ccccc43)c2c1 ZINC000012896008 525493144 /nfs/dbraw/zinc/49/31/44/525493144.db2.gz FJXJOYBEOLGHIA-UHFFFAOYSA-N 0 0 442.471 4.174 50 5 biogenic IIBARN COc1cccc(-c2csc(-n3nc(C)cc3NC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000012442121 525717871 /nfs/dbraw/zinc/71/78/71/525717871.db2.gz NYACCLWOORZFOU-UHFFFAOYSA-N 0 0 449.492 4.402 50 5 IIBARN Cc1ccc(-c2noc([C@H](C)N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 ZINC000012536543 525886771 /nfs/dbraw/zinc/88/67/71/525886771.db2.gz AGTCFBROPYPZJP-HNNXBMFYSA-N 0 0 427.892 4.490 50 5 IIBARN C[C@@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000021674063 525898580 /nfs/dbraw/zinc/89/85/80/525898580.db2.gz UCGAHJSAWUBSDA-MRXNPFEDSA-N 0 0 429.432 4.271 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1 ZINC000012361432 526087187 /nfs/dbraw/zinc/08/71/87/526087187.db2.gz DVNXOUFNINDMQD-FQEVSTJZSA-N 0 0 431.901 4.152 50 5 IIBARN C[C@@H](c1nc(C(C)(C)C)no1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012522590 526166023 /nfs/dbraw/zinc/16/60/23/526166023.db2.gz UCUDZBPSJQYZBW-LBPRGKRZSA-N 0 0 427.427 4.177 50 5 IIBARN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCN(Cc2ccccc2)CC1 ZINC000012780676 526651548 /nfs/dbraw/zinc/65/15/48/526651548.db2.gz BOLXCNPBPNDGQI-UHFFFAOYSA-N 0 0 425.872 4.466 50 5 IIBARN N=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2[N+](=O)[O-])S1 ZINC000033743496 526839879 /nfs/dbraw/zinc/83/98/79/526839879.db2.gz RSEDZQUXRWWWEC-OVCLIPMQSA-N 0 0 434.271 4.075 50 5 IIBARN O=C(N[C@@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1)c1cccc(F)c1 ZINC000035845038 526865813 /nfs/dbraw/zinc/86/58/13/526865813.db2.gz VDNWGMCVXUTLFM-FQEVSTJZSA-N 0 0 432.411 4.498 50 5 IIBARN O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1 ZINC000012647688 526907862 /nfs/dbraw/zinc/90/78/62/526907862.db2.gz IBYDHHXNZQKSRQ-UHFFFAOYSA-N 0 0 427.240 4.243 50 5 IIBARN O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012643284 526946474 /nfs/dbraw/zinc/94/64/74/526946474.db2.gz XYGSJSIZTDXQGY-MRXNPFEDSA-N 0 0 433.917 4.052 50 5 IIBARN O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000001130602 527061375 /nfs/dbraw/zinc/06/13/75/527061375.db2.gz CLHKWRXTVIELSM-UHFFFAOYSA-N 0 0 448.957 4.299 50 5 IIBARN Cn1c(Cc2ccccc2)nnc1Sc1ccc(C(=O)c2ccccn2)cc1[N+](=O)[O-] ZINC000012427836 527068259 /nfs/dbraw/zinc/06/82/59/527068259.db2.gz OLUYFRBQERJHGP-UHFFFAOYSA-N 0 0 431.477 4.091 50 5 IIBARN O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(I)cc1 ZINC000001117355 527125253 /nfs/dbraw/zinc/12/52/53/527125253.db2.gz JGYSBUTWKGTFRU-UHFFFAOYSA-N 0 0 444.184 4.153 50 5 IIBARN O=C(Nc1cnn(Cc2ccccc2)c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000012649940 527492585 /nfs/dbraw/zinc/49/25/85/527492585.db2.gz RROGGTUOOSOTQX-UHFFFAOYSA-N 0 0 446.511 4.214 50 5 IIBARN Cc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)c1 ZINC000002256759 555763143 /nfs/dbraw/zinc/76/31/43/555763143.db2.gz DIRVSFQREUCJOY-GOSISDBHSA-N 0 0 425.492 4.079 50 5 IIBARN Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)n1 ZINC000008456308 556185791 /nfs/dbraw/zinc/18/57/91/556185791.db2.gz BHXKYYMRGVOCFF-UHFFFAOYSA-N 0 0 433.833 4.293 50 5 IIBARN COc1cc(OC)cc(-n2c3ncn(C4CCCC4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000009462139 556293149 /nfs/dbraw/zinc/29/31/49/556293149.db2.gz OYIMRPASCFNAIG-UHFFFAOYSA-N 0 0 441.491 4.416 50 5 IIBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000032736702 556306954 /nfs/dbraw/zinc/30/69/54/556306954.db2.gz JEQJJJLOZIBBJZ-AWEZNQCLSA-N 0 0 436.420 4.405 50 5 IIBARN C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000013577087 556526870 /nfs/dbraw/zinc/52/68/70/556526870.db2.gz KPSVXEXZDHSMLL-SNVBAGLBSA-N 0 0 433.844 4.124 50 5 IIBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCc1cc(=O)n2c3ccccc3sc2n1 ZINC000032721554 556533617 /nfs/dbraw/zinc/53/36/17/556533617.db2.gz OSCYRFPOHJJDEQ-SOFGYWHQSA-N 0 0 441.852 4.227 50 5 IIBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000248059911 556659175 /nfs/dbraw/zinc/65/91/75/556659175.db2.gz PRAVMSFPXRPZKR-FQUZAXHOSA-N 0 0 440.503 4.137 50 5 IIBARN Cc1ccc(CN2c3ccccc3[C@](O)(CC(=O)c3ccccc3[N+](=O)[O-])C2=O)c(C)c1 ZINC000013554866 556696770 /nfs/dbraw/zinc/69/67/70/556696770.db2.gz OMGCODCMDLTFAX-RUZDIDTESA-N 0 0 430.460 4.219 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)O[C@@H](C(=O)N1CCCC1)c1ccccc1 ZINC000011278603 557033404 /nfs/dbraw/zinc/03/34/04/557033404.db2.gz RCQBTWANMXBNSS-AREMUKBSSA-N 0 0 440.499 4.062 50 5 IIBARN COc1ccccc1NC(=O)COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000033325095 557107182 /nfs/dbraw/zinc/10/71/82/557107182.db2.gz GEHALAUAJGBUOK-UHFFFAOYSA-N 0 0 446.419 4.338 50 5 IIBARN O=C1OC(c2ccc(I)cc2)=N/C1=C/C=C\c1ccccc1[N+](=O)[O-] ZINC000033336437 557119031 /nfs/dbraw/zinc/11/90/31/557119031.db2.gz IXVGEOJRKFVYBP-QFJUEOODSA-N 0 0 446.200 4.100 50 5 IIBARN Cc1nn(Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)o2)c(C)c1[N+](=O)[O-] ZINC000000652884 557125881 /nfs/dbraw/zinc/12/58/81/557125881.db2.gz SCYJPDYNKOMNRT-UHFFFAOYSA-N 0 0 426.326 4.460 50 5 IIBARN Cc1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c(C)c1 ZINC000000678504 557132597 /nfs/dbraw/zinc/13/25/97/557132597.db2.gz LDHOCHBEMPBTIL-JOCHJYFZSA-N 0 0 443.459 4.058 50 5 IIBARN CCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)CC)c1ccccc1-2 ZINC000000684540 557134314 /nfs/dbraw/zinc/13/43/14/557134314.db2.gz MDKNDGKKNHMVAT-HXUWFJFHSA-N 0 0 437.481 4.393 50 5 IIBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101092696 557249619 /nfs/dbraw/zinc/24/96/19/557249619.db2.gz UEWFDSYOPMVXMZ-VSKRKVRLSA-N 0 0 447.422 4.093 50 5 IIBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000101640101 557292215 /nfs/dbraw/zinc/29/22/15/557292215.db2.gz ZLAMWOTWAMBKOV-HDICACEKSA-N 0 0 425.872 4.358 50 5 aggregator IIBARN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000000831358 557303568 /nfs/dbraw/zinc/30/35/68/557303568.db2.gz TZDLYVWNKSZZCH-FQEVSTJZSA-N 0 0 430.507 4.193 50 5 IIBARN Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1Cc1ccccc1Cl ZINC000014357258 557334489 /nfs/dbraw/zinc/33/44/89/557334489.db2.gz ITXNPUVSZNTCFD-UHFFFAOYSA-N 0 0 441.871 4.337 50 5 IIBARN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102710976 557366939 /nfs/dbraw/zinc/36/69/39/557366939.db2.gz BAOOYJHBRZQXGB-YTFSRNRJSA-N 0 0 443.459 4.208 50 5 IIBARN COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000000856227 557830235 /nfs/dbraw/zinc/83/02/35/557830235.db2.gz GUYKIOYRAHHBRK-JOCHJYFZSA-N 0 0 437.477 4.143 50 5 IIBARN Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C ZINC000002882125 562930340 /nfs/dbraw/zinc/93/03/40/562930340.db2.gz LZFYNJCRHCGZIV-UHFFFAOYSA-N 0 0 444.923 4.342 50 5 IIBARN Cn1c2c(c(-c3ccccc3)n3c2c(-c2ccccc2)nc2ccccc23)c(=O)n(C)c1=O ZINC000003644432 562937329 /nfs/dbraw/zinc/93/73/29/562937329.db2.gz ARYCAAVMRNIHAX-UHFFFAOYSA-N 0 0 432.483 4.372 50 5 IIBARN O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000000939599 568638107 /nfs/dbraw/zinc/63/81/07/568638107.db2.gz STAHKGNKLAIAAJ-CQSZACIVSA-N 0 0 447.731 4.008 50 5 IIBARN O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000000997963 568648247 /nfs/dbraw/zinc/64/82/47/568648247.db2.gz XNGZWWGRILIKTA-UHFFFAOYSA-N 0 0 449.692 4.186 50 5 IIBARN CSc1nnc2c(n1)O[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000001006716 568649791 /nfs/dbraw/zinc/64/97/91/568649791.db2.gz ITHWFFSNSYYNAW-GOSISDBHSA-N 0 0 443.872 4.266 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)[C@@H]2CC(=O)OC23CCCCC3)cc1 ZINC000001078065 568654836 /nfs/dbraw/zinc/65/48/36/568654836.db2.gz FJYGRZXEOOQXRY-IBGZPJMESA-N 0 0 437.452 4.052 50 5 IIBARN Cc1ccc(C(=O)OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000001125220 568660057 /nfs/dbraw/zinc/66/00/57/568660057.db2.gz ZWQOGDNYSMNBHL-UHFFFAOYSA-N 0 0 425.462 4.234 50 5 IIBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N1CCCCCC1 ZINC000025500418 568661282 /nfs/dbraw/zinc/66/12/82/568661282.db2.gz VNOUYGZJSFHCIH-UHFFFAOYSA-N 0 0 440.525 4.437 50 5 IIBARN O=[N+]([O-])c1cc2c(c(Nc3cccc(F)c3)n(-c3cccc(F)c3)[n+]2[O-])c([N+](=O)[O-])c1 ZINC000015218153 568732880 /nfs/dbraw/zinc/73/28/80/568732880.db2.gz OJWJBMRNNHSRFW-UHFFFAOYSA-N 0 0 427.323 4.102 50 5 IIBARN O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001411738 568787457 /nfs/dbraw/zinc/78/74/57/568787457.db2.gz MHDULFYYEVEGMR-UHFFFAOYSA-N 0 0 447.270 4.139 50 5 IIBARN COc1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001439871 568794624 /nfs/dbraw/zinc/79/46/24/568794624.db2.gz UTRMAJQPRMEQQK-GOTSBHOMSA-N 0 0 434.448 4.456 50 5 IIBARN CC(=O)Nc1cccc(O[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 ZINC000001480466 568824537 /nfs/dbraw/zinc/82/45/37/568824537.db2.gz GQWJNMYVIKJELY-INIZCTEOSA-N 0 0 446.674 4.058 50 5 IIBARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccccc1[N+](=O)[O-])CC2 ZINC000016002234 568862324 /nfs/dbraw/zinc/86/23/24/568862324.db2.gz AFRIZTVORZPATQ-VWLOTQADSA-N 0 0 448.475 4.165 50 5 IIBARN CSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])c(Cl)c1)N(C(C)=O)c1ccccc1-2 ZINC000035655410 568894448 /nfs/dbraw/zinc/89/44/48/568894448.db2.gz GGVMBTINXWHBOQ-SFHVURJKSA-N 0 0 443.872 4.266 50 5 IIBARN CCc1ccc([C@H](NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C(C)C)cc1 ZINC000026792591 568916823 /nfs/dbraw/zinc/91/68/23/568916823.db2.gz JTVOIYNBJCRQIE-JOCHJYFZSA-N 0 0 425.485 4.359 50 5 IIBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O ZINC000006491949 568925588 /nfs/dbraw/zinc/92/55/88/568925588.db2.gz KFNDRVPYEDYCCB-OVCLIPMQSA-N 0 0 436.829 4.108 50 5 IIBARN O=C(NC1CCCCC1)[C@@]12CCCC[C@H]1SCCC(=O)N2Cc1ccc([N+](=O)[O-])cc1 ZINC000036646016 569128350 /nfs/dbraw/zinc/12/83/50/569128350.db2.gz WFEZAMUBDXAJDP-NFBKMPQASA-N 0 0 445.585 4.191 50 5 IIBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC[C@@]2(O)CCC[C@@H](C(F)(F)F)C2)CC1 ZINC000170602565 569143446 /nfs/dbraw/zinc/14/34/46/569143446.db2.gz XCQADDVVBHYXBM-FOIQADDNSA-N 0 0 443.466 4.045 50 5 IIBARN O=C(CCCSc1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000010217861 569153362 /nfs/dbraw/zinc/15/33/62/569153362.db2.gz IBVDMEQAWJRJMC-UHFFFAOYSA-N 0 0 442.566 4.426 50 5 IIBARN O=C(c1ccccc1)c1ccc(N(Cc2ccccc2)CC2(O)CCOCC2)c([N+](=O)[O-])c1 ZINC000089832557 569165322 /nfs/dbraw/zinc/16/53/22/569165322.db2.gz KRCGWHSRHJNMSE-UHFFFAOYSA-N 0 0 446.503 4.374 50 5 IIBARN CCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000002083864 569177210 /nfs/dbraw/zinc/17/72/10/569177210.db2.gz CYUJBLVGLZGINY-GOSISDBHSA-N 0 0 425.470 4.461 50 5 IIBARN CCOC(=O)c1c(-c2ccco2)csc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002090844 569178709 /nfs/dbraw/zinc/17/87/09/569178709.db2.gz SFSOSVAVJSRYFV-UHFFFAOYSA-N 0 0 431.382 4.254 50 5 IIBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)cc1 ZINC000002246719 569214445 /nfs/dbraw/zinc/21/44/45/569214445.db2.gz HQUJRUSTWREKEG-LJQANCHMSA-N 0 0 439.519 4.139 50 5 IIBARN CCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002259585 569215425 /nfs/dbraw/zinc/21/54/25/569215425.db2.gz HNJLMAVISYZXNI-UHFFFAOYSA-N 0 0 441.491 4.180 50 5 IIBARN CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002264706 569216014 /nfs/dbraw/zinc/21/60/14/569216014.db2.gz LWJRQEDSOLOMCU-LLVKDONJSA-N 0 0 438.875 4.246 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(F)c(Cl)c3)c2ncn1C[C@H]1CCCO1 ZINC000002256299 569216938 /nfs/dbraw/zinc/21/69/38/569216938.db2.gz ZYBHPVJDZFDOBE-CQSZACIVSA-N 0 0 449.873 4.255 50 5 IIBARN CC(=O)n1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)c(-c2ccccc2)n1 ZINC000002256530 569216967 /nfs/dbraw/zinc/21/69/67/569216967.db2.gz QOFPXPPRSYLTEP-NVMNQCDNSA-N 0 0 436.811 4.116 50 5 IIBARN O=C1C[C@H](c2ccccc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21 ZINC000002332011 569274522 /nfs/dbraw/zinc/27/45/22/569274522.db2.gz SWDUQTIMLPCAJZ-MRXNPFEDSA-N 0 0 431.477 4.238 50 5 IIBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2cccs2)nc1NCc1cccs1 ZINC000009129621 569293787 /nfs/dbraw/zinc/29/37/87/569293787.db2.gz NNZIERDOBKZZBG-UHFFFAOYSA-N 0 0 440.510 4.222 50 5 IIBARN COc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)CC[C@@H](C)C5)cc1 ZINC000002398849 569298661 /nfs/dbraw/zinc/29/86/61/569298661.db2.gz XHCUUZCAPNCJMQ-GFCCVEGCSA-N 0 0 436.566 4.412 50 5 IIBARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 ZINC000012977948 569305551 /nfs/dbraw/zinc/30/55/51/569305551.db2.gz DFXNRGWVXZWFOK-VWLOTQADSA-N 0 0 447.491 4.198 50 5 IIBARN CCOC(=O)c1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc([N+](=O)[O-])c1 ZINC000012997130 569305966 /nfs/dbraw/zinc/30/59/66/569305966.db2.gz GXBWWKVTEJPVQE-CQSZACIVSA-N 0 0 439.493 4.401 50 5 IIBARN O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013112236 569310379 /nfs/dbraw/zinc/31/03/79/569310379.db2.gz KHFGLTSCADBMQQ-UHFFFAOYSA-N 0 0 439.855 4.196 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000013304895 569312830 /nfs/dbraw/zinc/31/28/30/569312830.db2.gz FMXOZQLGBQGUQW-UHFFFAOYSA-N 0 0 431.857 4.301 50 5 IIBARN Cc1cccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)o2)c1 ZINC000013372499 569315242 /nfs/dbraw/zinc/31/52/42/569315242.db2.gz VPODCTFHRKMDDH-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN COc1cc(CN[C@H](c2nc(C)no2)C(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000078808707 569319190 /nfs/dbraw/zinc/31/91/90/569319190.db2.gz HLWUCJAUOATEMV-NRFANRHFSA-N 0 0 426.473 4.361 50 5 IIBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C ZINC000019647189 569324980 /nfs/dbraw/zinc/32/49/80/569324980.db2.gz UYBPXDDJTVWWDS-UHFFFAOYSA-N 0 0 448.497 4.276 50 5 IIBARN CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cc(Cl)ccc1OC ZINC000019646606 569324987 /nfs/dbraw/zinc/32/49/87/569324987.db2.gz VZSMJPVDEAAZFE-UHFFFAOYSA-N 0 0 447.904 4.266 50 5 IIBARN CCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000096276984 569388638 /nfs/dbraw/zinc/38/86/38/569388638.db2.gz SDCUUVOFDIMDGO-UHFFFAOYSA-N 0 0 444.875 4.158 50 5 IIBARN O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002672879 569416561 /nfs/dbraw/zinc/41/65/61/569416561.db2.gz ZUHJDRDHXVBZSI-CQSZACIVSA-N 0 0 433.635 4.041 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1C ZINC000002818883 569422827 /nfs/dbraw/zinc/42/28/27/569422827.db2.gz QACSILQFISIZAX-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN CCCSc1nnc2c(n1)O[C@H](c1ccccc1[N+](=O)[O-])N(C(C)=O)c1ccccc1-2 ZINC000002825429 569423065 /nfs/dbraw/zinc/42/30/65/569423065.db2.gz APQGFTUMQHXSDX-HXUWFJFHSA-N 0 0 437.481 4.393 50 5 IIBARN O=C(OCc1cccc(Cl)c1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002844485 569423241 /nfs/dbraw/zinc/42/32/41/569423241.db2.gz LOPJINWSUBREHU-UHFFFAOYSA-N 0 0 431.853 4.438 50 5 IIBARN CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1[N+](=O)[O-] ZINC000002859522 569423515 /nfs/dbraw/zinc/42/35/15/569423515.db2.gz UHWRQNRBVOLIMP-UHFFFAOYSA-N 0 0 425.397 4.100 50 5 IIBARN O=C(NCc1ccccc1Cl)c1cccn2c(=O)c3cc(Br)ccc3nc12 ZINC000002957446 569432435 /nfs/dbraw/zinc/43/24/35/569432435.db2.gz LQUCYKRGAVLXET-UHFFFAOYSA-N 0 0 442.700 4.194 50 5 IIBARN O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1Cc1ccc2c(c1)OCO2 ZINC000002970039 569433297 /nfs/dbraw/zinc/43/32/97/569433297.db2.gz RYNMRKPOAJHOFZ-UHFFFAOYSA-N 0 0 447.472 4.374 50 5 IIBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)C(C)(C)C)CC2 ZINC000002980059 569433629 /nfs/dbraw/zinc/43/36/29/569433629.db2.gz VQYBGMZEWFSKAD-IBGZPJMESA-N 0 0 428.485 4.163 50 5 IIBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000002983921 569433674 /nfs/dbraw/zinc/43/36/74/569433674.db2.gz ALLCSNBJHHIGKA-UHFFFAOYSA-N 0 0 439.251 4.355 50 5 IIBARN C[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)n1cnc2ccc([N+](=O)[O-])cc2c1=O ZINC000003260611 569443226 /nfs/dbraw/zinc/44/32/26/569443226.db2.gz VCURLHIXEGMUNC-MRVPVSSYSA-N 0 0 441.658 4.465 50 5 IIBARN CCC[C@H](CNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1Cl ZINC000003357585 569447696 /nfs/dbraw/zinc/44/76/96/569447696.db2.gz SZZPMNNRLWVFRU-LLVKDONJSA-N 0 0 429.256 4.352 50 5 IIBARN CCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000004017376 569458129 /nfs/dbraw/zinc/45/81/29/569458129.db2.gz SIAYZRXERMOICH-ZDUSSCGKSA-N 0 0 441.768 4.274 50 5 IIBARN Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1 ZINC000004256801 569461485 /nfs/dbraw/zinc/46/14/85/569461485.db2.gz AXQPUMWQERDVAJ-UHFFFAOYSA-N 0 0 435.396 4.019 50 5 IIBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000229803940 569461898 /nfs/dbraw/zinc/46/18/98/569461898.db2.gz PRAVMSFPXRPZKR-ZYQDXHPFSA-N 0 0 440.503 4.137 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000229859591 569461929 /nfs/dbraw/zinc/46/19/29/569461929.db2.gz IPOJZKGPOKENFE-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccccc1[N+](=O)[O-] ZINC000008441311 569464445 /nfs/dbraw/zinc/46/44/45/569464445.db2.gz CHFWURDPTLHRIR-UHFFFAOYSA-N 0 0 435.259 4.138 50 5 IIBARN C[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(=O)c1cc2ccccc2oc1=O ZINC000008626656 569469440 /nfs/dbraw/zinc/46/94/40/569469440.db2.gz IELAZIIBJQYEDD-NSHDSACASA-N 0 0 436.342 4.377 50 5 IIBARN CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-] ZINC000008700546 569470072 /nfs/dbraw/zinc/47/00/72/569470072.db2.gz BPYKHOKOZSDHJI-UHFFFAOYSA-N 0 0 445.553 4.368 50 5 IIBARN O=C(NCc1ccc2ncccc2c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000008782588 569475801 /nfs/dbraw/zinc/47/58/01/569475801.db2.gz VXKUXFNAOJHCQK-UHFFFAOYSA-N 0 0 431.496 4.195 50 5 IIBARN COP(=O)(OC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccc(C)cc1 ZINC000008868926 569480360 /nfs/dbraw/zinc/48/03/60/569480360.db2.gz VMMWINCNBMJCBA-UHFFFAOYSA-N 0 0 431.385 4.205 50 5 IIBARN Cc1ccc(C)c(CN2c3ccccc3[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000008927819 569487332 /nfs/dbraw/zinc/48/73/32/569487332.db2.gz SHVUIIZCVKNFPE-VWLOTQADSA-N 0 0 430.460 4.219 50 5 IIBARN O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000040134434 569490537 /nfs/dbraw/zinc/49/05/37/569490537.db2.gz FIVCJPAEQHLHLH-UHFFFAOYSA-N 0 0 428.798 4.061 50 5 IIBARN COC(=O)N1CCc2cc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)ccc21 ZINC000040157617 569494328 /nfs/dbraw/zinc/49/43/28/569494328.db2.gz AKNMMWXSXQKZOO-UHFFFAOYSA-N 0 0 438.484 4.212 50 5 IIBARN Cc1nn(-c2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)n3c4ccccc4nc3c2c1=O ZINC000009002155 569496030 /nfs/dbraw/zinc/49/60/30/569496030.db2.gz ZZHSJCHIQJTTFU-UHFFFAOYSA-N 0 0 448.442 4.465 50 5 IIBARN NC(=S)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009086696 569500658 /nfs/dbraw/zinc/50/06/58/569500658.db2.gz MWRKTQNPVMHMCZ-SMAVKEGISA-N 0 0 437.481 4.343 50 5 IIBARN NC(=S)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009086695 569500702 /nfs/dbraw/zinc/50/07/02/569500702.db2.gz MWRKTQNPVMHMCZ-FFTGWUTASA-N 0 0 437.481 4.343 50 5 IIBARN CC1=Nc2ncnn2[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000245296631 569502382 /nfs/dbraw/zinc/50/23/82/569502382.db2.gz MXCAHEBFGHVXDZ-ZWFZGZTESA-N 0 0 439.516 4.479 50 5 IIBARN CC(C)C[C@@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 ZINC000009115503 569502732 /nfs/dbraw/zinc/50/27/32/569502732.db2.gz ZFKJZYNJKIYHDQ-LJQANCHMSA-N 0 0 445.545 4.357 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c(C)c1 ZINC000245312617 569502896 /nfs/dbraw/zinc/50/28/96/569502896.db2.gz WKNBXXKEUJIMDM-DNVJHFABSA-N 0 0 443.459 4.263 50 5 IIBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cn1 ZINC000009158275 569508468 /nfs/dbraw/zinc/50/84/68/569508468.db2.gz BLIZQMHWUGPSOS-IBGZPJMESA-N 0 0 433.807 4.499 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccccc2Cl)c1=O ZINC000009159016 569508563 /nfs/dbraw/zinc/50/85/63/569508563.db2.gz HRZXSIHCOZNBTG-UHFFFAOYSA-N 0 0 433.899 4.364 50 5 IIBARN Cc1csc(Sc2ccc(C(=O)NCCCn3nc(C)cc3C)cc2[N+](=O)[O-])n1 ZINC000009218115 569512387 /nfs/dbraw/zinc/51/23/87/569512387.db2.gz MLWFXUKVZRUXML-UHFFFAOYSA-N 0 0 431.543 4.144 50 5 IIBARN O=C1c2ccccc2N[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(N2CCOCC2)cc1 ZINC000009423255 569532957 /nfs/dbraw/zinc/53/29/57/569532957.db2.gz AQZMEBJYFQLFRF-QHCPKHFHSA-N 0 0 430.464 4.203 50 5 IIBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1cc(Cl)cc2c1OCOC2 ZINC000009491994 569540440 /nfs/dbraw/zinc/54/04/40/569540440.db2.gz AMTCRANUTAXZKK-UHFFFAOYSA-N 0 0 446.765 4.289 50 5 IIBARN CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000009506977 569541909 /nfs/dbraw/zinc/54/19/09/569541909.db2.gz CATWFWAFODLHBI-UHFFFAOYSA-N 0 0 447.447 4.205 50 5 IIBARN CNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000009580668 569548843 /nfs/dbraw/zinc/54/88/43/569548843.db2.gz ZUCUWDNSIBDMQY-UHFFFAOYSA-N 0 0 431.754 4.104 50 5 IIBARN C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009643537 569555974 /nfs/dbraw/zinc/55/59/74/569555974.db2.gz QUNDQVPYUAQCGS-JTQLQIEISA-N 0 0 439.409 4.277 50 5 IIBARN Cn1c(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000009713622 569562669 /nfs/dbraw/zinc/56/26/69/569562669.db2.gz PLXRDKRRKGISFJ-UHFFFAOYSA-N 0 0 438.296 4.428 50 5 IIBARN CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(c1cc(C)on1)C3=O ZINC000010233024 569579387 /nfs/dbraw/zinc/57/93/87/569579387.db2.gz TULCKWKWRCUXFT-FQEVSTJZSA-N 0 0 431.404 4.310 50 5 IIBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000001149419 132237465 /nfs/dbraw/zinc/23/74/65/132237465.db2.gz XIXICAJCZQPBEB-UHFFFAOYSA-N 0 0 425.432 4.055 50 5 IIBARN Cc1csc(Sc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])n1 ZINC000003431964 132265426 /nfs/dbraw/zinc/26/54/26/132265426.db2.gz UURRMAIQDISJFN-UHFFFAOYSA-N 0 0 426.479 4.110 50 5 IIBARN CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000008682404 132290302 /nfs/dbraw/zinc/29/03/02/132290302.db2.gz RHBSIRIKLCIAGO-UHFFFAOYSA-N 0 0 448.479 4.166 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-] ZINC000013946308 132355572 /nfs/dbraw/zinc/35/55/72/132355572.db2.gz SQIVYJNJUXZNEH-OAHLLOKOSA-N 0 0 442.541 4.499 50 5 IIBARN CC(=O)Nc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000020739633 519727452 /nfs/dbraw/zinc/72/74/52/519727452.db2.gz QRPAGYFGSCUBFK-MJXNMMHHSA-N 0 0 436.468 4.222 50 5 IIBARN CC(C)COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000012658988 519750199 /nfs/dbraw/zinc/75/01/99/519750199.db2.gz JLAWQBROOBJOLL-ZDLGFXPLSA-N 0 0 447.285 4.327 50 5 IIBARN CC(=O)Oc1c(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)cc3)O2)cc(Cl)cc1[N+](=O)[O-] ZINC000021092585 519758402 /nfs/dbraw/zinc/75/84/02/519758402.db2.gz SWMBNDRSXJQIKF-GOSISDBHSA-N 0 0 438.223 4.066 50 5 IIBARN CCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(=O)OCC ZINC000035691368 520810749 /nfs/dbraw/zinc/81/07/49/520810749.db2.gz KZNCJSGNHKOJKB-GOSISDBHSA-N 0 0 427.482 4.118 50 5 IIBARN CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000009659430 520838972 /nfs/dbraw/zinc/83/89/72/520838972.db2.gz FNACHOTWALCKCG-UHFFFAOYSA-N 0 0 447.451 4.053 50 5 IIBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)Cn1c2ccccc2nc1-c1cscn1 ZINC000012535384 523186296 /nfs/dbraw/zinc/18/62/96/523186296.db2.gz KARPXHCFIORUIG-UHFFFAOYSA-N 0 0 441.900 4.380 50 5 IIBARN Cc1cccc(-c2noc([C@H]3CCCN3S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)c1 ZINC000035730438 524135865 /nfs/dbraw/zinc/13/58/65/524135865.db2.gz GOMYSWWVEBZHAT-MRXNPFEDSA-N 0 0 448.888 4.132 50 5 IIBARN Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1Cc1cccs1 ZINC000023034467 524196158 /nfs/dbraw/zinc/19/61/58/524196158.db2.gz CBIBISGZGDCJNC-OAHLLOKOSA-N 0 0 427.482 4.307 50 5 IIBARN Cc1ccc(OCCNC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1C ZINC000020516258 525423340 /nfs/dbraw/zinc/42/33/40/525423340.db2.gz DOUCFLOKWHVJGS-UHFFFAOYSA-N 0 0 438.528 4.142 50 5 IIBARN COc1ccc2[nH]cc(CCNC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c2c1 ZINC000021172459 525492877 /nfs/dbraw/zinc/49/28/77/525492877.db2.gz PWVIWSZRSNZMEA-UHFFFAOYSA-N 0 0 425.488 4.004 50 5 biogenic IIBARN C[C@H](OC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cn1 ZINC000012541068 525891288 /nfs/dbraw/zinc/89/12/88/525891288.db2.gz INAGEUWIOFNMRN-KGLIPLIRSA-N 0 0 446.891 4.064 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000002982130 526080501 /nfs/dbraw/zinc/08/05/01/526080501.db2.gz IDHVYHYPTHBARI-HNNXBMFYSA-N 0 0 425.388 4.364 50 5 IIBARN O=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1 ZINC000021117427 527037864 /nfs/dbraw/zinc/03/78/64/527037864.db2.gz XPTYOWLMJBBVRU-UHFFFAOYSA-N 0 0 427.413 4.069 50 5 IIBARN O=C(/C=C/c1cccc2cccnc12)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012824251 527629103 /nfs/dbraw/zinc/62/91/03/527629103.db2.gz UHUJIYBOTKITOD-RMKNXTFCSA-N 0 0 445.353 4.357 50 5 IIBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)cc1 ZINC000008738941 556205446 /nfs/dbraw/zinc/20/54/46/556205446.db2.gz HVIIHSGKZCEKBW-GOSISDBHSA-N 0 0 425.492 4.025 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCc1ccc(Br)s1 ZINC000014900261 556456641 /nfs/dbraw/zinc/45/66/41/556456641.db2.gz AAZUYWGUAUKJTM-UHFFFAOYSA-N 0 0 441.350 4.338 50 5 IIBARN O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1 ZINC000004558634 556457253 /nfs/dbraw/zinc/45/72/53/556457253.db2.gz KVPHUZMWQRXQBC-CQSZACIVSA-N 0 0 447.731 4.008 50 5 IIBARN O=C(N/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCCC1)c1ccccc1 ZINC000015684819 556543347 /nfs/dbraw/zinc/54/33/47/556543347.db2.gz CJZYQKMKMYSWSZ-PGMHBOJBSA-N 0 0 431.448 4.248 50 5 IIBARN Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C[S@](=O)C3)c1C ZINC000011726341 556648844 /nfs/dbraw/zinc/64/88/44/556648844.db2.gz KTMUTVJNNNFNMM-SSEXGKCCSA-N 0 0 444.900 4.065 50 5 IIBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000248178857 556675408 /nfs/dbraw/zinc/67/54/08/556675408.db2.gz BXQZNEAZIRJQPO-UARRHKHWSA-N 0 0 427.460 4.080 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013646132 556705473 /nfs/dbraw/zinc/70/54/73/556705473.db2.gz USSFWXSVRRDCIU-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)c1ccc2c(c1)CCC2 ZINC000011278243 557033664 /nfs/dbraw/zinc/03/36/64/557033664.db2.gz ASRQWPJQWSRAGQ-QGZVFWFLSA-N 0 0 425.484 4.458 50 5 IIBARN CCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)CC)c1ccccc1-2 ZINC000000684539 557134380 /nfs/dbraw/zinc/13/43/80/557134380.db2.gz MDKNDGKKNHMVAT-FQEVSTJZSA-N 0 0 437.481 4.393 50 5 IIBARN O=c1oc(-c2cc([N+](=O)[O-])ccc2Cl)nc2ccc(I)cc12 ZINC000000692296 557136565 /nfs/dbraw/zinc/13/65/65/557136565.db2.gz QETRTYFZTIXANH-UHFFFAOYSA-N 0 0 428.569 4.021 50 5 IIBARN CCOc1cc2c(cc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1)O[C@@H](C)C2 ZINC000024828714 557165479 /nfs/dbraw/zinc/16/54/79/557165479.db2.gz LUTJQZQADLRAJW-NSHDSACASA-N 0 0 435.274 4.009 50 5 IIBARN Cc1nc2cc(C(=O)OCC(=O)Nc3c(C)cccc3[N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000010992508 557218623 /nfs/dbraw/zinc/21/86/23/557218623.db2.gz PYDODVPZWZJJNP-UHFFFAOYSA-N 0 0 444.447 4.346 50 5 IIBARN O=C(CSc1nc(-c2ccc(F)cc2)c[nH]1)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000011017144 557256989 /nfs/dbraw/zinc/25/69/89/557256989.db2.gz IWOZOFILCNHJHS-UHFFFAOYSA-N 0 0 444.444 4.016 50 5 IIBARN O=C(Nc1ccccc1)C(Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)Nc1ccccc1 ZINC000101362312 557275934 /nfs/dbraw/zinc/27/59/34/557275934.db2.gz NHIBJLWIVVLXMX-UHFFFAOYSA-N 0 0 447.476 4.209 50 5 IIBARN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102710978 557367604 /nfs/dbraw/zinc/36/76/04/557367604.db2.gz BAOOYJHBRZQXGB-DNVJHFABSA-N 0 0 443.459 4.208 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c(C)c1 ZINC000102766007 557381315 /nfs/dbraw/zinc/38/13/15/557381315.db2.gz IVBAGKFXHHRVFK-XPWALMASSA-N 0 0 443.459 4.263 50 5 IIBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000102750489 557382865 /nfs/dbraw/zinc/38/28/65/557382865.db2.gz KFNBYDOZONUQFI-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2[nH]1)N1CCOCC1 ZINC000050715513 557396115 /nfs/dbraw/zinc/39/61/15/557396115.db2.gz QZGFSZMGIBSNER-CYVLTUHYSA-N 0 0 444.447 4.131 50 5 IIBARN COc1ccc(C2(CN(C(C)=O)C(=O)c3ccc([N+](=O)[O-])cc3)CCCC2)cc1OC ZINC000000857358 557830399 /nfs/dbraw/zinc/83/03/99/557830399.db2.gz HZMZXHTYXUFBOI-UHFFFAOYSA-N 0 0 426.469 4.113 50 5 IIBARN CCOc1ccc(C(=O)Nc2ccc(I)cc2C)cc1[N+](=O)[O-] ZINC000000870322 557841027 /nfs/dbraw/zinc/84/10/27/557841027.db2.gz GGNBZHKMLOTZDY-UHFFFAOYSA-N 0 0 426.210 4.159 50 5 IIBARN Cc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(Br)c1 ZINC000000940928 568641342 /nfs/dbraw/zinc/64/13/42/568641342.db2.gz YQTRHZBKXHRGIR-UHFFFAOYSA-N 0 0 428.695 4.446 50 5 IIBARN CSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000001006715 568649856 /nfs/dbraw/zinc/64/98/56/568649856.db2.gz ITHWFFSNSYYNAW-SFHVURJKSA-N 0 0 443.872 4.266 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@H]1CCOc2ccccc21 ZINC000025370626 568653638 /nfs/dbraw/zinc/65/36/38/568653638.db2.gz LKKRAGOEYVSFBZ-SFHVURJKSA-N 0 0 431.514 4.095 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@@H]1CCOc2ccccc21 ZINC000025370621 568653810 /nfs/dbraw/zinc/65/38/10/568653810.db2.gz LKKRAGOEYVSFBZ-GOSISDBHSA-N 0 0 431.514 4.095 50 5 IIBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O ZINC000001136346 568661880 /nfs/dbraw/zinc/66/18/80/568661880.db2.gz KOGJONFNONBDGJ-UHFFFAOYSA-N 0 0 436.807 4.406 50 5 IIBARN COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000001173068 568732327 /nfs/dbraw/zinc/73/23/27/568732327.db2.gz ZMYYNMAXHNARDD-UHFFFAOYSA-N 0 0 444.694 4.146 50 5 IIBARN Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000015390627 568761353 /nfs/dbraw/zinc/76/13/53/568761353.db2.gz WNUWRPFWKLGYPG-UHFFFAOYSA-N 0 0 449.854 4.211 50 5 IIBARN CC1(C)c2cc(Br)ccc2N2CCC(=O)N[C@]21/C=C/c1cccc([N+](=O)[O-])c1 ZINC000001316596 568779434 /nfs/dbraw/zinc/77/94/34/568779434.db2.gz YTIDZAJDSWRMEB-ZQAUEJBPSA-N 0 0 442.313 4.385 50 5 IIBARN COc1cc(C(=O)n2nc(C)c(Sc3ccc([N+](=O)[O-])cc3)c2C)cc(OC)c1OC ZINC000001471312 568821043 /nfs/dbraw/zinc/82/10/43/568821043.db2.gz JKVHNKHGNDACMC-UHFFFAOYSA-N 0 0 443.481 4.274 50 5 IIBARN O=C(Cn1cnc([N+](=O)[O-])c1)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 ZINC000026123044 568852224 /nfs/dbraw/zinc/85/22/24/568852224.db2.gz QZJBSOFMDHWHPC-UHFFFAOYSA-N 0 0 437.456 4.287 50 5 IIBARN O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000015978547 568861732 /nfs/dbraw/zinc/86/17/32/568861732.db2.gz YCOLOUUUJCYVFC-UHFFFAOYSA-N 0 0 448.460 4.305 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000016195933 568872575 /nfs/dbraw/zinc/87/25/75/568872575.db2.gz KAYQBIUYHBBELR-BWWMBTDCSA-N 0 0 426.428 4.000 50 5 IIBARN O=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000016213031 568873026 /nfs/dbraw/zinc/87/30/26/568873026.db2.gz WWCVKIPZKQWGSL-UHFFFAOYSA-N 0 0 436.807 4.406 50 5 IIBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000006245597 568880660 /nfs/dbraw/zinc/88/06/60/568880660.db2.gz DIDKEJXJCTWKSL-UHFFFAOYSA-N 0 0 442.453 4.380 50 5 IIBARN CCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)ccc1OCC(=O)N(C)C ZINC000016409223 568889481 /nfs/dbraw/zinc/88/94/81/568889481.db2.gz HTQNSZWTMQAZHM-UXBLZVDNSA-N 0 0 427.482 4.241 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000137793062 568892859 /nfs/dbraw/zinc/89/28/59/568892859.db2.gz ARBNQJAWRMSWEV-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000137918990 568897232 /nfs/dbraw/zinc/89/72/32/568897232.db2.gz XXNWPIAJAWISGN-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1cccnc1 ZINC000008792340 568927122 /nfs/dbraw/zinc/92/71/22/568927122.db2.gz ZYLBZLASXLKLMM-INIZCTEOSA-N 0 0 448.482 4.071 50 5 biogenic IIBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1ccccn1 ZINC000008792234 568927155 /nfs/dbraw/zinc/92/71/55/568927155.db2.gz GVVZKQXYKJOGLZ-MRXNPFEDSA-N 0 0 448.482 4.071 50 5 biogenic IIBARN CC(=O)N1N=C(c2cc(Br)ccc2OC(C)C)O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000064819921 568966880 /nfs/dbraw/zinc/96/68/80/568966880.db2.gz LPSJVJRSQYUFCP-LJQANCHMSA-N 0 0 448.273 4.384 50 5 IIBARN O=C(c1cc2ccccc2cc1O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000036329446 569001898 /nfs/dbraw/zinc/00/18/98/569001898.db2.gz LNFMWMXVOPXFPT-UHFFFAOYSA-N 0 0 445.397 4.435 50 5 IIBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC[C@@]2(O)CCC[C@H](C(F)(F)F)C2)CC1 ZINC000170602562 569143455 /nfs/dbraw/zinc/14/34/55/569143455.db2.gz XCQADDVVBHYXBM-MGPUTAFESA-N 0 0 443.466 4.045 50 5 IIBARN Cc1nc(CCNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c(C)o1 ZINC000089614188 569159808 /nfs/dbraw/zinc/15/98/08/569159808.db2.gz CPLSYUBETRFONC-UHFFFAOYSA-N 0 0 444.513 4.272 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1N1CCCC[C@@H]1c1nc2ccccc2o1 ZINC000089874885 569166578 /nfs/dbraw/zinc/16/65/78/569166578.db2.gz CDAXSGPAVCRJQI-OAHLLOKOSA-N 0 0 437.424 4.464 50 5 IIBARN COc1ccc2c3ccc(OC(=O)CCCNC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000002093163 569178979 /nfs/dbraw/zinc/17/89/79/569178979.db2.gz OTFSJUWZRSMVNH-UHFFFAOYSA-N 0 0 427.453 4.165 50 5 biogenic IIBARN CCCC(=O)N(c1ccc(OC)c(OC)c1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037559646 569200975 /nfs/dbraw/zinc/20/09/75/569200975.db2.gz PISFVUBHJGDNOK-UHFFFAOYSA-N 0 0 441.528 4.410 50 5 IIBARN CCCOc1ccc(C(=O)Nn2c(=O)c3ccccc3nc2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000027527700 569263335 /nfs/dbraw/zinc/26/33/35/569263335.db2.gz ULPXWFAPKNASGB-UHFFFAOYSA-N 0 0 444.447 4.144 50 5 IIBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2)c3=O)cc1 ZINC000002365393 569288391 /nfs/dbraw/zinc/28/83/91/569288391.db2.gz VNEWJYIVQPDZJL-UHFFFAOYSA-N 0 0 433.471 4.341 50 5 IIBARN Cc1cc(=O)oc2c(C)c(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])ccc12 ZINC000008825609 569290897 /nfs/dbraw/zinc/29/08/97/569290897.db2.gz DLRXCVVYDDFXGG-UHFFFAOYSA-N 0 0 443.355 4.404 50 5 IIBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1ccc(Cl)cc1 ZINC000009072520 569293536 /nfs/dbraw/zinc/29/35/36/569293536.db2.gz KYRHCSXTWABGFO-UHFFFAOYSA-N 0 0 447.904 4.266 50 5 IIBARN Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000009237222 569294698 /nfs/dbraw/zinc/29/46/98/569294698.db2.gz OGLUYTXOTHRMDP-UHFFFAOYSA-N 0 0 446.488 4.333 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(C)cc2)c1=O ZINC000002399744 569298942 /nfs/dbraw/zinc/29/89/42/569298942.db2.gz MLYLJEWQPMCURY-UHFFFAOYSA-N 0 0 441.535 4.386 50 5 IIBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000002415987 569301481 /nfs/dbraw/zinc/30/14/81/569301481.db2.gz WVZYNXZOFMVIBG-AWEZNQCLSA-N 0 0 429.480 4.272 50 5 IIBARN C[C@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000011193973 569301813 /nfs/dbraw/zinc/30/18/13/569301813.db2.gz KKNJUMWKCFWKLF-IYNCYZAOSA-N 0 0 443.637 4.187 50 5 IIBARN O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000013305039 569312775 /nfs/dbraw/zinc/31/27/75/569312775.db2.gz SHVZXTNBDHDEIT-AWEZNQCLSA-N 0 0 433.635 4.041 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)NC2CCCCC2)c1 ZINC000013372149 569314493 /nfs/dbraw/zinc/31/44/93/569314493.db2.gz BDSRAFTXYYECLL-UHFFFAOYSA-N 0 0 437.905 4.112 50 5 IIBARN Cc1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)c([N+](=O)[O-])c1 ZINC000020028328 569332473 /nfs/dbraw/zinc/33/24/73/569332473.db2.gz VKUIHQYHTJXSRP-UHFFFAOYSA-N 0 0 435.480 4.033 50 5 IIBARN C[C@]1(CNC(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(F)cc2)CCCO1 ZINC000096290618 569390949 /nfs/dbraw/zinc/39/09/49/569390949.db2.gz BVALHHZZIANKMD-FDDCHVKYSA-N 0 0 425.460 4.423 50 5 IIBARN COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000002660856 569416009 /nfs/dbraw/zinc/41/60/09/569416009.db2.gz QYUJDXZYRZVKBL-UHFFFAOYSA-N 0 0 441.513 4.433 50 5 IIBARN Cc1cccc(C(=O)N[C@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 ZINC000002701998 569417284 /nfs/dbraw/zinc/41/72/84/569417284.db2.gz LHAUUCAPXBSURI-OAHLLOKOSA-N 0 0 448.646 4.317 50 5 IIBARN O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCn1cc(Cl)cn1 ZINC000002733737 569418969 /nfs/dbraw/zinc/41/89/69/569418969.db2.gz PTEJOQMKUONORK-UHFFFAOYSA-N 0 0 441.900 4.147 50 5 IIBARN COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(N)=O)cc1[N+](=O)[O-] ZINC000002763821 569420491 /nfs/dbraw/zinc/42/04/91/569420491.db2.gz VXDJAFJOEGLJAD-UHFFFAOYSA-N 0 0 431.857 4.337 50 5 IIBARN CC(C)(C)c1cc(C(F)(F)F)nc(SCCNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)n1 ZINC000002798672 569421646 /nfs/dbraw/zinc/42/16/46/569421646.db2.gz AGTCHYLPHQOLNO-GQCTYLIASA-N 0 0 444.435 4.216 50 5 IIBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5c([N+](=O)[O-])c(C)nn5C)nc4c23)C1 ZINC000002798366 569421723 /nfs/dbraw/zinc/42/17/23/569421723.db2.gz UUGOQEWZIMNWKM-GFCCVEGCSA-N 0 0 439.545 4.497 50 5 IIBARN Cc1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000002853830 569423504 /nfs/dbraw/zinc/42/35/04/569423504.db2.gz QNABWAJXMREKSL-UHFFFAOYSA-N 0 0 439.493 4.122 50 5 IIBARN COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000002884798 569424083 /nfs/dbraw/zinc/42/40/83/569424083.db2.gz FDPXBGJRNVWQSL-LBPRGKRZSA-N 0 0 431.514 4.167 50 5 IIBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CC(C)C)CC2 ZINC000002980088 569433660 /nfs/dbraw/zinc/43/36/60/569433660.db2.gz UXDGUVLHXYBPJE-FQEVSTJZSA-N 0 0 428.485 4.163 50 5 IIBARN O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000230093688 569436194 /nfs/dbraw/zinc/43/61/94/569436194.db2.gz AVMXLAFLBQCGDD-ACIOBRDBSA-N 0 0 427.476 4.041 50 5 IIBARN O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058219016 569450601 /nfs/dbraw/zinc/45/06/01/569450601.db2.gz HCVHMSWUGBZOTP-HSZRJFAPSA-N 0 0 434.471 4.236 50 5 IIBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(SCc2ccc(Cl)cc2)s1 ZINC000003428669 569450709 /nfs/dbraw/zinc/45/07/09/569450709.db2.gz GTWIOSUIAADIRL-UHFFFAOYSA-N 0 0 436.902 4.410 50 5 IIBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cccc(-n2cc(Br)cn2)c1 ZINC000058441937 569454832 /nfs/dbraw/zinc/45/48/32/569454832.db2.gz PIYOHKAZVQXNIF-ZDUSSCGKSA-N 0 0 429.274 4.376 50 5 IIBARN Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccccc2C(=S)N2CCCCC2)cc1[N+](=O)[O-] ZINC000003666649 569455943 /nfs/dbraw/zinc/45/59/43/569455943.db2.gz NRUKEWSKFUJPRE-UHFFFAOYSA-N 0 0 429.454 4.192 50 5 IIBARN Cc1nn(Cc2ccc(C(=O)N3CCCc4cc(F)c(F)cc43)cc2)c(C)c1[N+](=O)[O-] ZINC000031927389 569458400 /nfs/dbraw/zinc/45/84/00/569458400.db2.gz YWHLSRYGCMBQSI-UHFFFAOYSA-N 0 0 426.423 4.328 50 5 IIBARN CCOC(=O)C(C(=O)OCC)[C@@H](C[N+](=O)[O-])c1cccc(Oc2ccc(CC)cc2)c1 ZINC000004106765 569459059 /nfs/dbraw/zinc/45/90/59/569459059.db2.gz ZCQCKMRTOVMVCX-FQEVSTJZSA-N 0 0 429.469 4.144 50 5 IIBARN Cc1cc(C(=O)Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)c(C)n1CCc1cccs1 ZINC000032331983 569461322 /nfs/dbraw/zinc/46/13/22/569461322.db2.gz DSLOYTJVJVGHEA-UHFFFAOYSA-N 0 0 425.466 4.108 50 5 IIBARN CCCCN(CCCC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2[N+](=O)[O-])c1 ZINC000004256480 569461448 /nfs/dbraw/zinc/46/14/48/569461448.db2.gz STMLHAZOKMRQDT-UHFFFAOYSA-N 0 0 433.530 4.438 50 5 IIBARN Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc3c2-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C3=O)c1 ZINC000008448358 569464487 /nfs/dbraw/zinc/46/44/87/569464487.db2.gz AHCKFPOMPIKMLW-UHFFFAOYSA-N 0 0 448.347 4.183 50 5 IIBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)cc1C ZINC000008834533 569477931 /nfs/dbraw/zinc/47/79/31/569477931.db2.gz POBXANPORQCHEO-GOSISDBHSA-N 0 0 425.492 4.079 50 5 IIBARN COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008883113 569482971 /nfs/dbraw/zinc/48/29/71/569482971.db2.gz VNGAPSQQXPQSER-UHFFFAOYSA-N 0 0 444.387 4.140 50 5 IIBARN Cc1nc2scc(-c3ccccc3)c2c(=O)n1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000040051907 569484489 /nfs/dbraw/zinc/48/44/89/569484489.db2.gz ZKKFSQAOAPGKFO-UHFFFAOYSA-N 0 0 440.868 4.379 50 5 IIBARN O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCN3CCCC3)c12 ZINC000008964817 569491281 /nfs/dbraw/zinc/49/12/81/569491281.db2.gz MEWDVTBNEJPOBT-UHFFFAOYSA-N 0 0 425.488 4.449 50 5 biogenic IIBARN O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009077079 569500336 /nfs/dbraw/zinc/50/03/36/569500336.db2.gz HHUKXZPSZBMDEB-UHFFFAOYSA-N 0 0 434.326 4.268 50 5 IIBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245255287 569501403 /nfs/dbraw/zinc/50/14/03/569501403.db2.gz HBXSYPXOUMPLMU-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN Cc1ccc2c(COC(=O)CNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc(=O)oc2c1 ZINC000009120782 569504011 /nfs/dbraw/zinc/50/40/11/569504011.db2.gz RQSMQCONTVDPHS-UHFFFAOYSA-N 0 0 436.342 4.184 50 5 IIBARN Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009159817 569508653 /nfs/dbraw/zinc/50/86/53/569508653.db2.gz FFFRFYPKCIYMLL-GOSISDBHSA-N 0 0 437.795 4.401 50 5 IIBARN CCCCn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1cccc(Br)c1 ZINC000009327937 569522838 /nfs/dbraw/zinc/52/28/38/569522838.db2.gz BPGPSIJLGMUVOR-UHFFFAOYSA-N 0 0 438.325 4.478 50 5 IIBARN O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1Cc1ccc([N+](=O)[O-])cc1 ZINC000069946583 569524973 /nfs/dbraw/zinc/52/49/73/569524973.db2.gz LSMCZJAKROAUAD-DEOSSOPVSA-N 0 0 433.483 4.020 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N[C@@H]1CCSc2c(F)cccc21 ZINC000009368388 569526599 /nfs/dbraw/zinc/52/65/99/569526599.db2.gz STJKATKEOHCIPN-MRXNPFEDSA-N 0 0 437.518 4.167 50 5 IIBARN O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1cc([N+](=O)[O-])ccc1F ZINC000009440177 569535195 /nfs/dbraw/zinc/53/51/95/569535195.db2.gz YPRUZQSXFYQCRW-UHFFFAOYSA-N 0 0 438.824 4.080 50 5 IIBARN COc1ccc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c(OC)c1 ZINC000009468275 569538583 /nfs/dbraw/zinc/53/85/83/569538583.db2.gz FAXVSUIIRCIYJG-UHFFFAOYSA-N 0 0 429.454 4.156 50 5 IIBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC(c1ccccc1)c1ccccc1 ZINC000009495339 569541069 /nfs/dbraw/zinc/54/10/69/569541069.db2.gz YSKHOVGSPHVNBD-UHFFFAOYSA-N 0 0 431.492 4.053 50 5 IIBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009507880 569542193 /nfs/dbraw/zinc/54/21/93/569542193.db2.gz HDUWVQHNPMNCGH-UHFFFAOYSA-N 0 0 449.847 4.440 50 5 IIBARN O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1cccc([N+](=O)[O-])c1 ZINC000009517712 569543778 /nfs/dbraw/zinc/54/37/78/569543778.db2.gz KVPQJMWCIAYXNY-UHFFFAOYSA-N 0 0 440.872 4.108 50 5 IIBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 ZINC000009540125 569545702 /nfs/dbraw/zinc/54/57/02/569545702.db2.gz YLJDZPOCVYJIPM-HXUWFJFHSA-N 0 0 436.399 4.261 50 5 IIBARN CCSc1cccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1 ZINC000009707713 569561680 /nfs/dbraw/zinc/56/16/80/569561680.db2.gz KJIQGORKADMZJN-UHFFFAOYSA-N 0 0 428.539 4.279 50 5 IIBARN COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000009923544 569573545 /nfs/dbraw/zinc/57/35/45/569573545.db2.gz SKUWCWZISKQRKR-JOCHJYFZSA-N 0 0 449.463 4.206 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 ZINC000010187908 569578769 /nfs/dbraw/zinc/57/87/69/569578769.db2.gz LAZFOJLJSPJGOQ-UHFFFAOYSA-N 0 0 431.370 4.384 50 5 IIBARN CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006135595 193880724 /nfs/dbraw/zinc/88/07/24/193880724.db2.gz NMROZVYTYSYYFJ-UHFFFAOYSA-N 0 0 440.529 4.166 50 5 IIBARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000096236010 193940006 /nfs/dbraw/zinc/94/00/06/193940006.db2.gz XCOIYEQTBSMGIU-IRXDYDNUSA-N 0 0 425.872 4.358 50 5 IIBARN O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1cccc([N+](=O)[O-])c1 ZINC000009738695 132240235 /nfs/dbraw/zinc/24/02/35/132240235.db2.gz ONUWSGVRLKYVPW-UHFFFAOYSA-N 0 0 443.506 4.050 50 5 IIBARN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(I)cc1 ZINC000002840542 132257599 /nfs/dbraw/zinc/25/75/99/132257599.db2.gz PYVZGEOHURXNLZ-UHFFFAOYSA-N 0 0 444.184 4.153 50 5 IIBARN CC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000005688277 132275513 /nfs/dbraw/zinc/27/55/13/132275513.db2.gz OMAHHVKNHKRKHW-UHFFFAOYSA-N 0 0 425.529 4.400 50 5 IIBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 ZINC000008817274 132294830 /nfs/dbraw/zinc/29/48/30/132294830.db2.gz OKWBWYSEARIUCU-UHFFFAOYSA-N 0 0 434.496 4.325 50 5 IIBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009510036 132319936 /nfs/dbraw/zinc/31/99/36/132319936.db2.gz ITJKAMWJGUCROY-UHFFFAOYSA-N 0 0 449.891 4.135 50 5 IIBARN 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O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102759319 557384075 /nfs/dbraw/zinc/38/40/75/557384075.db2.gz ZVQDMUNZKRPRMG-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccccn1 ZINC000104168451 557451885 /nfs/dbraw/zinc/45/18/85/557451885.db2.gz HVQRTOVJOCFHPD-UHFFFAOYSA-N 0 0 435.308 4.284 50 5 IIBARN C[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845330 557453206 /nfs/dbraw/zinc/45/32/06/557453206.db2.gz LOUFWTZEDXTEBQ-GFCCVEGCSA-N 0 0 433.390 4.338 50 5 IIBARN CC1(C)CC(=O)C(C(c2ccc(Cl)c([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000106321644 557528308 /nfs/dbraw/zinc/52/83/08/557528308.db2.gz BILXCKPTUJCYKR-UHFFFAOYSA-N 0 0 447.915 4.481 50 5 IIBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc3c4c(cccc42)CC3)cc1 ZINC000000855053 557830166 /nfs/dbraw/zinc/83/01/66/557830166.db2.gz SRHINPIQIJIASR-OAQYLSRUSA-N 0 0 426.519 4.283 50 5 IIBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1)CC2 ZINC000003005725 562931498 /nfs/dbraw/zinc/93/14/98/562931498.db2.gz LNYLBLJBUIUDMS-JOCHJYFZSA-N 0 0 448.475 4.431 50 5 IIBARN Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000008683107 562961831 /nfs/dbraw/zinc/96/18/31/562961831.db2.gz WFOBXQYJPYPRQF-SDNWHVSQSA-N 0 0 426.432 4.064 50 5 aggregator IIBARN Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1 ZINC000008683859 562962085 /nfs/dbraw/zinc/96/20/85/562962085.db2.gz LYTCAPKEYMWZCZ-UHFFFAOYSA-N 0 0 447.856 4.120 50 5 IIBARN CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C ZINC000009562185 562973347 /nfs/dbraw/zinc/97/33/47/562973347.db2.gz SVAKXJZYTKDMNY-UHFFFAOYSA-N 0 0 446.887 4.281 50 5 IIBARN C[C@@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009703138 562975666 /nfs/dbraw/zinc/97/56/66/562975666.db2.gz RIVTUONBONIVAX-MRXNPFEDSA-N 0 0 447.447 4.055 50 5 IIBARN CCOc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1[N+](=O)[O-] ZINC000019005403 568632017 /nfs/dbraw/zinc/63/20/17/568632017.db2.gz XZNUDNJXBONABD-UHFFFAOYSA-N 0 0 427.438 4.141 50 5 IIBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCC1(c2ccccc2)CCCCC1 ZINC000025251090 568648742 /nfs/dbraw/zinc/64/87/42/568648742.db2.gz DFMIHZQOOIAQAS-UHFFFAOYSA-N 0 0 437.496 4.301 50 5 IIBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001045680 568653940 /nfs/dbraw/zinc/65/39/40/568653940.db2.gz LXOMUZXSJSKSGN-UHFFFAOYSA-N 0 0 433.264 4.298 50 5 IIBARN Cc1[nH]c2ccccc2c1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025378486 568655324 /nfs/dbraw/zinc/65/53/24/568655324.db2.gz POAGZPAZKFJMDU-UHFFFAOYSA-N 0 0 432.402 4.366 50 5 IIBARN CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000001114314 568659598 /nfs/dbraw/zinc/65/95/98/568659598.db2.gz YWTMTFFTVARUBX-UHFFFAOYSA-N 0 0 439.921 4.311 50 5 IIBARN COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000001147162 568661106 /nfs/dbraw/zinc/66/11/06/568661106.db2.gz RBQUXTZAZRXMCD-UHFFFAOYSA-N 0 0 448.431 4.204 50 5 IIBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1ccccc1N1CCCC1 ZINC000001133277 568661706 /nfs/dbraw/zinc/66/17/06/568661706.db2.gz LIBNYDRRMHHJHL-CSKARUKUSA-N 0 0 430.917 4.375 50 5 IIBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O ZINC000001136460 568661886 /nfs/dbraw/zinc/66/18/86/568661886.db2.gz OBSNWLUXRPYDOE-UHFFFAOYSA-N 0 0 436.807 4.406 50 5 IIBARN COc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001157060 568662682 /nfs/dbraw/zinc/66/26/82/568662682.db2.gz MVRBXWXOLPVBQX-UHFFFAOYSA-N 0 0 446.868 4.293 50 5 IIBARN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000001155158 568662683 /nfs/dbraw/zinc/66/26/83/568662683.db2.gz IHJGGLLRDNYFSI-UHFFFAOYSA-N 0 0 441.465 4.047 50 5 IIBARN O=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000001165277 568664751 /nfs/dbraw/zinc/66/47/51/568664751.db2.gz KLGISJLYVMNAJR-UHFFFAOYSA-N 0 0 436.807 4.406 50 5 IIBARN O=[N+]([O-])c1ccc(O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000001209694 568737188 /nfs/dbraw/zinc/73/71/88/568737188.db2.gz ZTQWRONYLGSWQK-HXUWFJFHSA-N 0 0 432.885 4.347 50 5 IIBARN CC(=O)Oc1ccc(C)cc1N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000001210525 568737552 /nfs/dbraw/zinc/73/75/52/568737552.db2.gz JBXKYGUUPOLYRI-UHFFFAOYSA-N 0 0 432.388 4.421 50 5 IIBARN CCOC(=O)C[C@H](NC(=O)CCCc1cn(C)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000003623471 568751715 /nfs/dbraw/zinc/75/17/15/568751715.db2.gz NAJYEMZILDOAGU-NRFANRHFSA-N 0 0 437.496 4.220 50 5 IIBARN O=[N+]([O-])c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000016361145 568878712 /nfs/dbraw/zinc/87/87/12/568878712.db2.gz MLJYLWZONIFANZ-UHFFFAOYSA-N 0 0 425.341 4.416 50 5 IIBARN CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000089365463 568921266 /nfs/dbraw/zinc/92/12/66/568921266.db2.gz HJKPRMFLRGCJTL-UHFFFAOYSA-N 0 0 446.868 4.293 50 5 IIBARN O=C1N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccccc1F ZINC000007003118 569117254 /nfs/dbraw/zinc/11/72/54/569117254.db2.gz PVRDSCKMNJOCNN-LPYMAVHISA-N 0 0 447.422 4.406 50 5 IIBARN CCC[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000002089600 569177367 /nfs/dbraw/zinc/17/73/67/569177367.db2.gz BUOBZGCBJIKLGO-LLVKDONJSA-N 0 0 446.485 4.129 50 5 IIBARN COc1cc([N+](=O)[O-])c(OC)cc1SCC1N=NC(=S)N1c1ccc(C)cc1C ZINC000002161044 569188828 /nfs/dbraw/zinc/18/88/28/569188828.db2.gz MRWKYEZWEGBUIS-UHFFFAOYSA-N 0 0 432.527 4.391 50 5 IIBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c(=O)n1CC(C)C ZINC000002256471 569216866 /nfs/dbraw/zinc/21/68/66/569216866.db2.gz RHBZWKYOEWWIPX-UHFFFAOYSA-N 0 0 441.491 4.019 50 5 IIBARN CC(C)CNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000002278495 569217086 /nfs/dbraw/zinc/21/70/86/569217086.db2.gz JEQIXSVCRSNUJU-STZFKDTASA-N 0 0 433.464 4.398 50 5 IIBARN COc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2OC)cc1 ZINC000027521892 569224676 /nfs/dbraw/zinc/22/46/76/569224676.db2.gz ITJXELSAOCOVAY-QNGOZBTKSA-N 0 0 447.447 4.022 50 5 IIBARN C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C(N)=O)C1 ZINC000008770809 569290336 /nfs/dbraw/zinc/29/03/36/569290336.db2.gz NISZZIOXLIVVSI-LLVKDONJSA-N 0 0 425.466 4.392 50 5 IIBARN CCn1c(=O)c2cc(I)ccc2nc1/C=C/c1cccc([N+](=O)[O-])c1 ZINC000009042004 569292923 /nfs/dbraw/zinc/29/29/23/569292923.db2.gz QNFPUSPJGZTESG-RMKNXTFCSA-N 0 0 447.232 4.100 50 5 IIBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCC)cc2)c1=O ZINC000002429242 569302815 /nfs/dbraw/zinc/30/28/15/569302815.db2.gz VJVMTAOGFSWGHV-UHFFFAOYSA-N 0 0 441.491 4.179 50 5 IIBARN Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-] ZINC000013149784 569312018 /nfs/dbraw/zinc/31/20/18/569312018.db2.gz IKZLAADBCVWXCS-UHFFFAOYSA-N 0 0 439.375 4.025 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C)c3ccccc3C2c2ccccc21 ZINC000019631546 569323882 /nfs/dbraw/zinc/32/38/82/569323882.db2.gz AUNLCGUAATWYMO-FGEXJBCWSA-N 0 0 440.455 4.174 50 5 IIBARN O=c1c2c3c(sc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1)CCCC3 ZINC000020152598 569353417 /nfs/dbraw/zinc/35/34/17/569353417.db2.gz QGIWLWOBRDUMIO-UHFFFAOYSA-N 0 0 433.489 4.049 50 5 IIBARN O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1 ZINC000096274225 569388200 /nfs/dbraw/zinc/38/82/00/569388200.db2.gz WGXSBUMTYQNTFO-UHFFFAOYSA-N 0 0 442.431 4.106 50 5 IIBARN COc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2o1 ZINC000096279280 569389315 /nfs/dbraw/zinc/38/93/15/569389315.db2.gz GSTRXYGRAWPOOX-UHFFFAOYSA-N 0 0 426.406 4.179 50 5 IIBARN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000096398865 569398969 /nfs/dbraw/zinc/39/89/69/569398969.db2.gz HJINIVOPIKGJFZ-PXLXIMEGSA-N 0 0 442.427 4.499 50 5 IIBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cccc(-c2nc3cc(Cl)ccc3c(=O)o2)c1 ZINC000002475988 569404285 /nfs/dbraw/zinc/40/42/85/569404285.db2.gz RXHWGPUEPVFBNW-UHFFFAOYSA-N 0 0 447.790 4.217 50 5 IIBARN CCOC(=O)c1c2c(sc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C)C[C@@H](C)CC2 ZINC000002601680 569410123 /nfs/dbraw/zinc/41/01/23/569410123.db2.gz ZZDGFKGRTXRORL-LBPRGKRZSA-N 0 0 448.545 4.190 50 5 IIBARN O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1F ZINC000002616761 569410262 /nfs/dbraw/zinc/41/02/62/569410262.db2.gz HNECFOMPIYZRGO-UHFFFAOYSA-N 0 0 435.367 4.338 50 5 IIBARN C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002619690 569410785 /nfs/dbraw/zinc/41/07/85/569410785.db2.gz BXFBMHFZLKTIEB-SNVBAGLBSA-N 0 0 435.868 4.302 50 5 IIBARN Cc1cc(C(=O)COC(=O)c2cc3cccc([N+](=O)[O-])c3oc2=O)c(C)n1CCC(C)C ZINC000002659183 569415770 /nfs/dbraw/zinc/41/57/70/569415770.db2.gz YQWIARYFCWPHGI-UHFFFAOYSA-N 0 0 440.452 4.205 50 5 IIBARN CC(C)(C)NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002677566 569416659 /nfs/dbraw/zinc/41/66/59/569416659.db2.gz SCVIXLFEOYCYEQ-ATVHPVEESA-N 0 0 446.301 4.043 50 5 IIBARN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000002734728 569419047 /nfs/dbraw/zinc/41/90/47/569419047.db2.gz AZUMLCZGXQGJID-UHFFFAOYSA-N 0 0 437.905 4.065 50 5 IIBARN CCCCC(=O)Nc1cccc(NC(=S)NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c1 ZINC000002826669 569423008 /nfs/dbraw/zinc/42/30/08/569423008.db2.gz XBJOKWWAOYKPRX-VAWYXSNFSA-N 0 0 426.498 4.250 50 5 IIBARN CCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000002912530 569424754 /nfs/dbraw/zinc/42/47/54/569424754.db2.gz HKUCUHIVGPPTPK-SFHVURJKSA-N 0 0 439.453 4.181 50 5 IIBARN O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000226897742 569430119 /nfs/dbraw/zinc/43/01/19/569430119.db2.gz LXLYGQMNQNVYNM-XIXAVDCQSA-N 0 0 443.459 4.096 50 5 IIBARN C[C@H]1C[C@H](C)CN(C(=O)c2ccc(S(=O)(=O)c3cccc(Cl)c3)c([N+](=O)[O-])c2)C1 ZINC000003020636 569435928 /nfs/dbraw/zinc/43/59/28/569435928.db2.gz HPZSWYFIVYCXIY-KBPBESRZSA-N 0 0 436.917 4.199 50 5 IIBARN Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000003223807 569442081 /nfs/dbraw/zinc/44/20/81/569442081.db2.gz ZKIDNGPVQZQGEF-UHFFFAOYSA-N 0 0 443.459 4.155 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C(c1ccccc1)c1ccccc1 ZINC000003276316 569443728 /nfs/dbraw/zinc/44/37/28/569443728.db2.gz ADTDEIKDWZTIFL-INIZCTEOSA-N 0 0 434.448 4.306 50 5 IIBARN Cc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)c(OCc2ccccc2)c1 ZINC000058105434 569447488 /nfs/dbraw/zinc/44/74/88/569447488.db2.gz GMWGOHNWIZJPRN-UHFFFAOYSA-N 0 0 447.495 4.231 50 5 IIBARN O=C(C[C@H]1Sc2ccccc2NC1=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003376639 569448663 /nfs/dbraw/zinc/44/86/63/569448663.db2.gz IAMXTGRWHNWQGL-HXUWFJFHSA-N 0 0 431.469 4.493 50 5 IIBARN O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004175788 569460652 /nfs/dbraw/zinc/46/06/52/569460652.db2.gz XEMPOCOPMNXLKM-UHFFFAOYSA-N 0 0 432.432 4.407 50 5 IIBARN C[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(=O)c1cc2ccccc2oc1=O ZINC000008626658 569469449 /nfs/dbraw/zinc/46/94/49/569469449.db2.gz IELAZIIBJQYEDD-LLVKDONJSA-N 0 0 436.342 4.377 50 5 IIBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-] ZINC000008769269 569475056 /nfs/dbraw/zinc/47/50/56/569475056.db2.gz UQAKJXWXCBKXAU-QHCPKHFHSA-N 0 0 436.851 4.256 50 5 IIBARN Cc1ccc(Cn2c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3n(Cc3ccc(C)cc3)c2=O)cc1 ZINC000008853451 569479542 /nfs/dbraw/zinc/47/95/42/569479542.db2.gz LMXDLOHAAXKQER-UHFFFAOYSA-N 0 0 432.436 4.333 50 5 IIBARN CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1cc(C)sc1C ZINC000040080862 569486595 /nfs/dbraw/zinc/48/65/95/569486595.db2.gz URCDOXDJPDWNEX-ACJLOTCBSA-N 0 0 435.571 4.002 50 5 IIBARN COc1ccc2c3ccc(OC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000009034104 569497197 /nfs/dbraw/zinc/49/71/97/569497197.db2.gz CZWRFUBCRRKLNK-IBGZPJMESA-N 0 0 439.464 4.260 50 5 biogenic IIBARN CC(C)Cn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccco1 ZINC000009120573 569503898 /nfs/dbraw/zinc/50/38/98/569503898.db2.gz WRPDGENOFGDJEZ-UHFFFAOYSA-N 0 0 426.458 4.445 50 5 IIBARN CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009189692 569510512 /nfs/dbraw/zinc/51/05/12/569510512.db2.gz RQMSSDSYABZUCP-UHFFFAOYSA-N 0 0 431.905 4.181 50 5 IIBARN Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009320816 569522623 /nfs/dbraw/zinc/52/26/23/569522623.db2.gz SQJNLRTWDYCYPM-HXUWFJFHSA-N 0 0 431.404 4.364 50 5 IIBARN C[C@@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)c4ccccc4)n32)C1 ZINC000009345552 569524154 /nfs/dbraw/zinc/52/41/54/569524154.db2.gz INGSPMOIFHGIII-GFCCVEGCSA-N 0 0 434.550 4.087 50 5 IIBARN C[C@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009469670 569538850 /nfs/dbraw/zinc/53/88/50/569538850.db2.gz MVUGHORMBYBHDU-HNNXBMFYSA-N 0 0 442.431 4.389 50 5 IIBARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc([N+](=O)[O-])c4C)c(=O)c23)s1 ZINC000009537247 569545608 /nfs/dbraw/zinc/54/56/08/569545608.db2.gz UWQMKRKXWXPKTK-UHFFFAOYSA-N 0 0 440.506 4.350 50 5 IIBARN O=C(COC(=O)Cc1cccc2ccccc21)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009716275 569563139 /nfs/dbraw/zinc/56/31/39/569563139.db2.gz OEOJPOVIXSMKTD-UHFFFAOYSA-N 0 0 432.354 4.491 50 5 IIBARN O=C1N/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1Cc1ccc(F)cc1 ZINC000009846668 569571081 /nfs/dbraw/zinc/57/10/81/569571081.db2.gz AJQHVQMRABQQDH-ODLFYWEKSA-N 0 0 434.383 4.014 50 5 IIBARN CNc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1[N+](=O)[O-] ZINC000009924277 569573543 /nfs/dbraw/zinc/57/35/43/569573543.db2.gz ATCHYJFMTZMVFA-UHFFFAOYSA-N 0 0 427.482 4.204 50 5 IIBARN CC(C)CCn1c(SCC(=O)OCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O ZINC000009987748 569576765 /nfs/dbraw/zinc/57/67/65/569576765.db2.gz GLGLTGJAUXXHNC-UHFFFAOYSA-N 0 0 441.509 4.186 50 5 IIBARN O=C(CCSc1ccc(F)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000010166312 569578249 /nfs/dbraw/zinc/57/82/49/569578249.db2.gz GHPBBYCHDXSTSP-UHFFFAOYSA-N 0 0 446.529 4.175 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000010187795 569578682 /nfs/dbraw/zinc/57/86/82/569578682.db2.gz UUEPFAUPALPBEO-UHFFFAOYSA-N 0 0 447.369 4.085 50 5 IIBARN Cc1cc(Br)ccc1NC(=O)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000010187966 569578730 /nfs/dbraw/zinc/57/87/30/569578730.db2.gz PEQLCMSMDJWNAL-UHFFFAOYSA-N 0 0 442.269 4.128 50 5 IIBARN COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 ZINC000002844422 132257580 /nfs/dbraw/zinc/25/75/80/132257580.db2.gz AJZVKLUTUKKFHD-UHFFFAOYSA-N 0 0 446.818 4.105 50 5 IIBARN COc1cc2c(cc1OC)CN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])CC2 ZINC000008629130 132289139 /nfs/dbraw/zinc/28/91/39/132289139.db2.gz NXBYFMMRVISIAR-UHFFFAOYSA-N 0 0 427.335 4.102 50 5 IIBARN CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000008832350 132295375 /nfs/dbraw/zinc/29/53/75/132295375.db2.gz APXAMNWWACXSMV-UHFFFAOYSA-N 0 0 446.891 4.076 50 5 IIBARN COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008916675 132297942 /nfs/dbraw/zinc/29/79/42/132297942.db2.gz IQCKFJVMUHLCFJ-UHFFFAOYSA-N 0 0 443.809 4.238 50 5 IIBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ccc2[N+](=O)[O-])n1 ZINC000009066409 132301773 /nfs/dbraw/zinc/30/17/73/132301773.db2.gz UGPUNMJZMGHUQG-UHFFFAOYSA-N 0 0 439.903 4.013 50 5 IIBARN O=C(Nc1nc2c(ccc3ccccc23)s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009244496 132310406 /nfs/dbraw/zinc/31/04/06/132310406.db2.gz MDBORNDSCWPMQD-UHFFFAOYSA-N 0 0 434.477 4.447 50 5 IIBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)cc1 ZINC000009271751 132312118 /nfs/dbraw/zinc/31/21/18/132312118.db2.gz TUPUIJNXEMBRDD-UHFFFAOYSA-N 0 0 436.556 4.455 50 5 IIBARN O=C(c1cccc2c(Br)cccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009434713 132317479 /nfs/dbraw/zinc/31/74/79/132317479.db2.gz PHXNMIIZWRQYLL-UHFFFAOYSA-N 0 0 440.297 4.473 50 5 IIBARN CC(=O)Nc1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1 ZINC000020662501 519708523 /nfs/dbraw/zinc/70/85/23/519708523.db2.gz HFPLHLBJSWKEOQ-NTEUORMPSA-N 0 0 426.432 4.423 50 5 IIBARN CC(C)[C@@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc2c(c1)OCCO2 ZINC000014729756 519797368 /nfs/dbraw/zinc/79/73/68/519797368.db2.gz NBKVBDGQLBLRAR-AREMUKBSSA-N 0 0 442.515 4.439 50 5 IIBARN CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000012378212 521374201 /nfs/dbraw/zinc/37/42/01/521374201.db2.gz ANOBCWKYVMZLIP-UHFFFAOYSA-N 0 0 439.493 4.058 50 5 IIBARN CCc1ccccc1N1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2S1(=O)=O ZINC000020618564 521852947 /nfs/dbraw/zinc/85/29/47/521852947.db2.gz NWSHDKRJKIHMAI-UHFFFAOYSA-N 0 0 437.477 4.493 50 5 IIBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1 ZINC000013114225 523115465 /nfs/dbraw/zinc/11/54/65/523115465.db2.gz KNWFJKUGMNNJMG-DEOSSOPVSA-N 0 0 448.475 4.249 50 5 IIBARN COc1ccc(-c2nc3ccc(C)cn3c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000035959233 523230142 /nfs/dbraw/zinc/23/01/42/523230142.db2.gz OORQNFYLFDJRAF-UHFFFAOYSA-N 0 0 432.436 4.487 50 5 IIBARN COCc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1-c1cccc2ccccc21 ZINC000012417973 523252117 /nfs/dbraw/zinc/25/21/17/523252117.db2.gz FGGIQRNCBSEHSA-UHFFFAOYSA-N 0 0 449.492 4.206 50 5 IIBARN CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000001067698 523868495 /nfs/dbraw/zinc/86/84/95/523868495.db2.gz JUFQHUNDYTXPEJ-UHFFFAOYSA-N 0 0 431.452 4.217 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020573573 524025944 /nfs/dbraw/zinc/02/59/44/524025944.db2.gz NIYHWFXNKHYQTN-OPJGWUQDSA-N 0 0 445.450 4.110 50 5 IIBARN Cc1ccccc1NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O ZINC000015134480 525272969 /nfs/dbraw/zinc/27/29/69/525272969.db2.gz LZYKYGZNWOXXGL-UHFFFAOYSA-N 0 0 426.226 4.442 50 5 IIBARN C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012929196 525880797 /nfs/dbraw/zinc/88/07/97/525880797.db2.gz OSPCTKKHEGHAHE-ZDUSSCGKSA-N 0 0 444.871 4.270 50 5 IIBARN C[C@@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012649786 525887393 /nfs/dbraw/zinc/88/73/93/525887393.db2.gz XCHVQHMVYKGPKH-LLVKDONJSA-N 0 0 433.873 4.361 50 5 IIBARN O=C(Oc1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000033333067 526438465 /nfs/dbraw/zinc/43/84/65/526438465.db2.gz VBWITHAHAFICTM-NDENLUEZSA-N 0 0 432.363 4.298 50 5 IIBARN O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)Nc1ccc2c(c1)OCCO2 ZINC000012273680 527051830 /nfs/dbraw/zinc/05/18/30/527051830.db2.gz AQCKPUWWCFCXRK-UHFFFAOYSA-N 0 0 429.479 4.220 50 5 IIBARN O=C(Cn1sc2cc([N+](=O)[O-])ccc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000022145251 527432740 /nfs/dbraw/zinc/43/27/40/527432740.db2.gz ZIBJNLJYDDBBLZ-UHFFFAOYSA-N 0 0 431.779 4.282 50 5 IIBARN O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000012860877 527457926 /nfs/dbraw/zinc/45/79/26/527457926.db2.gz MSPFLTRCSGNDDK-UHFFFAOYSA-N 0 0 425.510 4.428 50 5 IIBARN Cc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c35)c(=O)n(-c1ccccc1)c4=O ZINC000000626857 555512944 /nfs/dbraw/zinc/51/29/44/555512944.db2.gz MSPMFKXCSQQYKF-UHFFFAOYSA-N 0 0 429.435 4.002 50 5 IIBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OC)cc2)c1=O ZINC000002367913 555772904 /nfs/dbraw/zinc/77/29/04/555772904.db2.gz LHHGYXIDPIHCKF-CQSZACIVSA-N 0 0 427.464 4.041 50 5 IIBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000002411136 555776642 /nfs/dbraw/zinc/77/66/42/555776642.db2.gz PCQRFWWYOLXKHU-CQSZACIVSA-N 0 0 429.480 4.272 50 5 IIBARN O=C(Nc1cccc(OCc2cccc(F)c2)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000059785732 556448594 /nfs/dbraw/zinc/44/85/94/556448594.db2.gz OOOZPRFBFFIKBY-UHFFFAOYSA-N 0 0 433.399 4.146 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl ZINC000001195910 556574381 /nfs/dbraw/zinc/57/43/81/556574381.db2.gz PHRUKLPLCIOPDJ-UHFFFAOYSA-N 0 0 449.847 4.440 50 5 IIBARN COc1ccc(Cn2ccc3nc4ccn(CCc5ccccc5)c(=O)c4cc3c2=O)cc1 ZINC000040398804 556640636 /nfs/dbraw/zinc/64/06/36/556640636.db2.gz CKEFFJMXUXELKH-UHFFFAOYSA-N 0 0 437.499 4.011 50 5 IIBARN Cc1c(C(=O)N2CCN=C2SCc2ccc(Br)cc2)cccc1[N+](=O)[O-] ZINC000011757686 556651786 /nfs/dbraw/zinc/65/17/86/556651786.db2.gz YSDSDGKJHVFFIG-UHFFFAOYSA-N 0 0 434.315 4.411 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000013591988 556700547 /nfs/dbraw/zinc/70/05/47/556700547.db2.gz UCKQUOYGFUKWRC-RZTXVSJASA-N 0 0 445.450 4.110 50 5 IIBARN NC(=S)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033246237 556889558 /nfs/dbraw/zinc/88/95/58/556889558.db2.gz MWRKTQNPVMHMCZ-WCUNGBOWSA-N 0 0 437.481 4.343 50 5 IIBARN CC(C)Oc1ccc([N+](=O)[O-])cc1CN[C@@H](c1nc[nH]n1)c1cccc(C(F)(F)F)c1 ZINC000097162202 556993894 /nfs/dbraw/zinc/99/38/94/556993894.db2.gz IJWIYPLJLRRDLS-GOSISDBHSA-N 0 0 435.406 4.398 50 5 IIBARN C[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C\c1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000096912014 556997558 /nfs/dbraw/zinc/99/75/58/556997558.db2.gz ZGZMNYGRACZKSI-MEJMFZKBSA-N 0 0 425.466 4.304 50 5 IIBARN O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(=O)[nH]c2ccccc21 ZINC000017209460 557039121 /nfs/dbraw/zinc/03/91/21/557039121.db2.gz XGMOWJCKYIMRCP-QHCPKHFHSA-N 0 0 428.400 4.217 50 5 IIBARN O=C(CCC(=O)c1ccc2c(c1)CCCC2)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000024655116 557121288 /nfs/dbraw/zinc/12/12/88/557121288.db2.gz PNTJPBMTCZISEL-UHFFFAOYSA-N 0 0 425.437 4.046 50 5 IIBARN CC(C)(C)NC(=O)c1ccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000024749577 557162046 /nfs/dbraw/zinc/16/20/46/557162046.db2.gz RUWNVRIMKUYGPG-UHFFFAOYSA-N 0 0 427.504 4.322 50 5 IIBARN O=C(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000100971988 557208931 /nfs/dbraw/zinc/20/89/31/557208931.db2.gz YUXFRWDIODLSSG-NRFANRHFSA-N 0 0 438.447 4.495 50 5 IIBARN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000023639292 557369437 /nfs/dbraw/zinc/36/94/37/557369437.db2.gz LIWRVRCUOKYWGL-UHFFFAOYSA-N 0 0 425.872 4.466 50 5 IIBARN CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102735683 557373341 /nfs/dbraw/zinc/37/33/41/557373341.db2.gz KQUUKWFYSLEOIV-DNVJHFABSA-N 0 0 443.459 4.208 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1 ZINC000102763619 557380948 /nfs/dbraw/zinc/38/09/48/557380948.db2.gz QZSZKPFFTURYGA-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c(C)c1 ZINC000102754402 557383789 /nfs/dbraw/zinc/38/37/89/557383789.db2.gz WKNBXXKEUJIMDM-RJGXRXQPSA-N 0 0 443.459 4.263 50 5 IIBARN CCOc1cc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=Nc3ncnn32)ccc1OC(F)F ZINC000102799420 557389342 /nfs/dbraw/zinc/38/93/42/557389342.db2.gz ZDOVLKMDVGIDBA-MRXNPFEDSA-N 0 0 429.383 4.242 50 5 IIBARN CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1[N+](=O)[O-] ZINC000013856341 557391518 /nfs/dbraw/zinc/39/15/18/557391518.db2.gz LJZCTWSYSQWJRT-UHFFFAOYSA-N 0 0 431.905 4.333 50 5 IIBARN CCn1c(SCc2ccc(C(=O)N3CCCC3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000044854717 557537651 /nfs/dbraw/zinc/53/76/51/557537651.db2.gz SUJQWIJZISVMBT-UHFFFAOYSA-N 0 0 437.525 4.402 50 5 IIBARN O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl ZINC000004157046 562942345 /nfs/dbraw/zinc/94/23/45/562942345.db2.gz QZQNPVGLZUWMEU-UHFFFAOYSA-N 0 0 425.224 4.046 50 5 IIBARN Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000008684541 562962146 /nfs/dbraw/zinc/96/21/46/562962146.db2.gz AOXFJUDKRKQLNR-JOCHJYFZSA-N 0 0 437.402 4.365 50 5 IIBARN Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000008684540 562962183 /nfs/dbraw/zinc/96/21/83/562962183.db2.gz AOXFJUDKRKQLNR-QFIPXVFZSA-N 0 0 437.402 4.365 50 5 IIBARN Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000008685465 562962525 /nfs/dbraw/zinc/96/25/25/562962525.db2.gz OBQBIFFCSQJXEK-UHFFFAOYSA-N 0 0 426.469 4.346 50 5 IIBARN Cc1ccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1 ZINC000012311667 562981152 /nfs/dbraw/zinc/98/11/52/562981152.db2.gz LBGCXZFAWMNACS-UHFFFAOYSA-N 0 0 447.476 4.151 50 5 IIBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)Cc2ccccc2)cc1 ZINC000020108195 563023629 /nfs/dbraw/zinc/02/36/29/563023629.db2.gz HATYXNGDSOYSOR-QHCPKHFHSA-N 0 0 449.463 4.144 50 5 IIBARN COC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000000947163 568643598 /nfs/dbraw/zinc/64/35/98/568643598.db2.gz HNIDQBZKPWKGRD-UHFFFAOYSA-N 0 0 434.198 4.418 50 5 IIBARN COc1ccc(NC(=O)c2ccc(NC(=O)CCNc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000025167509 568645382 /nfs/dbraw/zinc/64/53/82/568645382.db2.gz ODTWHQMHZVCXMU-UHFFFAOYSA-N 0 0 434.452 4.296 50 5 IIBARN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000025184112 568646787 /nfs/dbraw/zinc/64/67/87/568646787.db2.gz XIVFMGORWVMAAP-CYBMUJFWSA-N 0 0 425.963 4.135 50 5 IIBARN O=C(CCCSc1nc2ccccc2s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025387420 568655392 /nfs/dbraw/zinc/65/53/92/568655392.db2.gz SHDYXESOPOIBNY-UHFFFAOYSA-N 0 0 442.566 4.426 50 5 IIBARN Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1 ZINC000015188557 568732205 /nfs/dbraw/zinc/73/22/05/568732205.db2.gz RLYACMOLHKCBND-HSZRJFAPSA-N 0 0 428.496 4.409 50 5 IIBARN Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000001172966 568732669 /nfs/dbraw/zinc/73/26/69/568732669.db2.gz CAXIOQWOSUYFGO-UHFFFAOYSA-N 0 0 446.492 4.072 50 5 IIBARN O=C(Nc1ccc2nn(-c3cccc([N+](=O)[O-])c3)nc2c1)c1ccccc1Br 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O=C(NCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1Cl ZINC000008629778 569469429 /nfs/dbraw/zinc/46/94/29/569469429.db2.gz KBTBFPCBIDJFQS-UHFFFAOYSA-N 0 0 432.742 4.017 50 5 IIBARN COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000008834502 569477873 /nfs/dbraw/zinc/47/78/73/569477873.db2.gz WJSYBTLGWVCNDM-MRXNPFEDSA-N 0 0 449.337 4.347 50 5 IIBARN COCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000008857607 569479850 /nfs/dbraw/zinc/47/98/50/569479850.db2.gz WNIIIRBZEYXISP-UHFFFAOYSA-N 0 0 433.899 4.033 50 5 IIBARN Cc1nn(Cc2ccc(C(=O)Nc3nc(-c4ccccc4)ns3)cc2)c(C)c1[N+](=O)[O-] ZINC000040122712 569489627 /nfs/dbraw/zinc/48/96/27/569489627.db2.gz UEGPFTTUHSKQAL-UHFFFAOYSA-N 0 0 434.481 4.227 50 5 IIBARN CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000008987636 569494886 /nfs/dbraw/zinc/49/48/86/569494886.db2.gz WSBWHYCVQCEECS-ZDUSSCGKSA-N 0 0 441.465 4.301 50 5 IIBARN 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ZINC000009404470 569529640 /nfs/dbraw/zinc/52/96/40/569529640.db2.gz UTJRLJAVUBEMBP-UHFFFAOYSA-N 0 0 445.844 4.341 50 5 IIBARN O=C(COC(=O)c1cc(Cl)nc(Cl)c1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009439665 569535087 /nfs/dbraw/zinc/53/50/87/569535087.db2.gz QLOAYLLJPLTAJV-UHFFFAOYSA-N 0 0 438.145 4.111 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CSc1ccc2ccccc2c1 ZINC000009439735 569535127 /nfs/dbraw/zinc/53/51/27/569535127.db2.gz OVMOOGHUGMWTRS-CQSZACIVSA-N 0 0 440.477 4.419 50 5 IIBARN CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(c1cc(C)on1)C3=O ZINC000009487318 569539701 /nfs/dbraw/zinc/53/97/01/569539701.db2.gz SDDSRZDPPVMJOM-HXUWFJFHSA-N 0 0 431.404 4.310 50 5 IIBARN Cc1sc2nc(CSCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])[nH]c(=O)c2c1C ZINC000009493416 569540770 /nfs/dbraw/zinc/54/07/70/569540770.db2.gz JIXBNMYKWOUAGH-UHFFFAOYSA-N 0 0 438.918 4.035 50 5 IIBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N[C@H](C)C(C)C ZINC000009493853 569540788 /nfs/dbraw/zinc/54/07/88/569540788.db2.gz VEMNHNNTWRYCLD-CQSZACIVSA-N 0 0 428.514 4.195 50 5 IIBARN CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1F ZINC000009509584 569542580 /nfs/dbraw/zinc/54/25/80/569542580.db2.gz BTJHQWKAWCSAQG-HNNXBMFYSA-N 0 0 443.859 4.017 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](NCc1cccnc1)c1ccccc1 ZINC000009540651 569545877 /nfs/dbraw/zinc/54/58/77/569545877.db2.gz IVCQCROZOJEZKO-IBGZPJMESA-N 0 0 441.285 4.222 50 5 IIBARN O=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)c1 ZINC000009667389 569557816 /nfs/dbraw/zinc/55/78/16/569557816.db2.gz XXHWLJLCRPYXIN-UHFFFAOYSA-N 0 0 442.497 4.168 50 5 IIBARN CCN(CC)S(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000009691339 569561021 /nfs/dbraw/zinc/56/10/21/569561021.db2.gz LTZDJYCXYGNTOS-UHFFFAOYSA-N 0 0 432.420 4.223 50 5 IIBARN Cc1cccc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)c1C ZINC000009829060 569569917 /nfs/dbraw/zinc/56/99/17/569569917.db2.gz GCPYYAYTGNCENM-UHFFFAOYSA-N 0 0 434.481 4.047 50 5 IIBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2ccccc2)nc1NCc1ccccc1 ZINC000009907509 569573143 /nfs/dbraw/zinc/57/31/43/569573143.db2.gz DKGNZAUSMZDISA-UHFFFAOYSA-N 0 0 428.452 4.099 50 5 IIBARN COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000009923543 569573524 /nfs/dbraw/zinc/57/35/24/569573524.db2.gz SKUWCWZISKQRKR-QFIPXVFZSA-N 0 0 449.463 4.206 50 5 IIBARN CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COc1ccc(C)nc1[N+](=O)[O-] ZINC000009961660 569575662 /nfs/dbraw/zinc/57/56/62/569575662.db2.gz SXFSSBPTGYHEGK-UHFFFAOYSA-N 0 0 445.453 4.122 50 5 IIBARN COCc1cc(C)nc2sc(-c3noc4c3cc(NC(C)=O)cc4[N+](=O)[O-])c(N)c21 ZINC000078549367 569586711 /nfs/dbraw/zinc/58/67/11/569586711.db2.gz YMJARXSYLNZGDT-UHFFFAOYSA-N 0 0 427.442 4.008 50 5 IIBARN Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000000738401 132229990 /nfs/dbraw/zinc/22/99/90/132229990.db2.gz HPXQTSURPVWHRK-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1 ZINC000004125046 132270548 /nfs/dbraw/zinc/27/05/48/132270548.db2.gz ORNLKFWPKCJCRU-UHFFFAOYSA-N 0 0 426.517 4.024 50 5 IIBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000008855093 132296218 /nfs/dbraw/zinc/29/62/18/132296218.db2.gz IQKVAIZZSPFPHJ-UHFFFAOYSA-N 0 0 432.814 4.037 50 5 IIBARN O=C(Nc1ccc(Cl)cc1Br)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009090430 132302634 /nfs/dbraw/zinc/30/26/34/132302634.db2.gz ZHEWBDRBHDDJJI-UHFFFAOYSA-N 0 0 440.681 4.100 50 5 IIBARN Cc1c(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc2c3ccccc3c(=O)oc12 ZINC000009433861 132317285 /nfs/dbraw/zinc/31/72/85/132317285.db2.gz AQUBEULQHAFPKH-UHFFFAOYSA-N 0 0 446.478 4.121 50 5 IIBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4Cl)CC3)ccc2[N+](=O)[O-])n1 ZINC000009601723 132323065 /nfs/dbraw/zinc/32/30/65/132323065.db2.gz UTHTYMGCHDCTLL-UHFFFAOYSA-N 0 0 439.903 4.013 50 5 IIBARN O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009720303 132327420 /nfs/dbraw/zinc/32/74/20/132327420.db2.gz JJQPRIBRJSYIDL-UHFFFAOYSA-N 0 0 436.537 4.273 50 5 IIBARN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000009720338 132327501 /nfs/dbraw/zinc/32/75/01/132327501.db2.gz HKUCJPWBYADLBQ-OAHLLOKOSA-N 0 0 445.928 4.301 50 5 IIBARN CC(C)(C)c1ccc(C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)C[C@@]2(O)C(F)(F)F)cc1 ZINC000012381670 519017063 /nfs/dbraw/zinc/01/70/63/519017063.db2.gz LEFDTQXONIFQQI-HXUWFJFHSA-N 0 0 435.402 4.393 50 5 IIBARN CCCn1c(C)cc(C(=O)COC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C ZINC000012546893 521620953 /nfs/dbraw/zinc/62/09/53/521620953.db2.gz GMTDRHPENZDFPC-UHFFFAOYSA-N 0 0 441.406 4.280 50 5 IIBARN CN(C)[C@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1Cl ZINC000012749460 522075859 /nfs/dbraw/zinc/07/58/59/522075859.db2.gz RGUAPDRLPLAMLG-HSZRJFAPSA-N 0 0 433.939 4.227 50 5 IIBARN Cc1ccc(N2C(=O)c3cc([N+](=O)[O-])c(N4CCN(c5ccccc5)CC4)cc3C2=O)cc1 ZINC000020760086 524930707 /nfs/dbraw/zinc/93/07/07/524930707.db2.gz PNLWWAYEUNHVHG-UHFFFAOYSA-N 0 0 442.475 4.030 50 5 IIBARN Cc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)[C@@H](C)C2)c(F)cc1[N+](=O)[O-] ZINC000022497022 525075251 /nfs/dbraw/zinc/07/52/51/525075251.db2.gz UFTRISPFERXRPG-NSHDSACASA-N 0 0 427.810 4.325 50 5 IIBARN C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000012735769 525216826 /nfs/dbraw/zinc/21/68/26/525216826.db2.gz CSPABRNAMFNFAJ-ZDUSSCGKSA-N 0 0 437.327 4.144 50 5 IIBARN Cc1cc(SCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c(C)cc1Br ZINC000012621056 525434946 /nfs/dbraw/zinc/43/49/46/525434946.db2.gz QNKYJJUKRWUMLC-UHFFFAOYSA-N 0 0 438.299 4.492 50 5 IIBARN C[C@@H](OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012929189 525885906 /nfs/dbraw/zinc/88/59/06/525885906.db2.gz OSPCTKKHEGHAHE-CYBMUJFWSA-N 0 0 444.871 4.270 50 5 IIBARN Cc1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1-c1ccccc1 ZINC000012517610 526283318 /nfs/dbraw/zinc/28/33/18/526283318.db2.gz FXXOQWWWKCAQAU-UHFFFAOYSA-N 0 0 444.948 4.053 50 5 IIBARN O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012622003 526913019 /nfs/dbraw/zinc/91/30/19/526913019.db2.gz ZLFUZFKQWBCORE-UHFFFAOYSA-N 0 0 436.264 4.428 50 5 IIBARN NC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2 ZINC000012860503 527019661 /nfs/dbraw/zinc/01/96/61/527019661.db2.gz MRIVZCJUKQKELX-UHFFFAOYSA-N 0 0 442.541 4.267 50 5 IIBARN Cn1c2ccccc2nc1Sc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000015981034 527117286 /nfs/dbraw/zinc/11/72/86/527117286.db2.gz VZSNWRYLGJNUEI-UHFFFAOYSA-N 0 0 446.554 4.197 50 5 IIBARN O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 ZINC000020523394 527363622 /nfs/dbraw/zinc/36/36/22/527363622.db2.gz JSCPEYRRQBJXTE-UHFFFAOYSA-N 0 0 428.495 4.205 50 5 IIBARN CCOC(=O)c1c(C)sc2c1nc(C)n1c3cc([N+](=O)[O-])ccc3c(NC(C)=O)c21 ZINC000000978451 555592876 /nfs/dbraw/zinc/59/28/76/555592876.db2.gz KNNQCFHMOHTQTQ-UHFFFAOYSA-N 0 0 426.454 4.362 50 5 IIBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c1=O ZINC000002306626 556076382 /nfs/dbraw/zinc/07/63/82/556076382.db2.gz DBRRFZUSMMRITQ-UHFFFAOYSA-N 0 0 433.899 4.282 50 5 IIBARN COc1ccc(N2C(=O)N[C@H](c3ccc([N+](=O)[O-])cc3)C(C(=O)OC(C)C)=C2C)cc1 ZINC000032665953 556417057 /nfs/dbraw/zinc/41/70/57/556417057.db2.gz KDKWNFQLLTUBMZ-HXUWFJFHSA-N 0 0 425.441 4.100 50 5 IIBARN CCCCn1c(=O)c2ccc3c4nc5cc(Cl)ccc5n4c(=O)c4ccc(c1=O)c2c34 ZINC000013562164 556517944 /nfs/dbraw/zinc/51/79/44/556517944.db2.gz QABHZDBSMGYYRE-UHFFFAOYSA-N 0 0 429.863 4.158 50 5 IIBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000248059920 556659135 /nfs/dbraw/zinc/65/91/35/556659135.db2.gz PRAVMSFPXRPZKR-OJJQZRKESA-N 0 0 440.503 4.137 50 5 IIBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000001137565 556767685 /nfs/dbraw/zinc/76/76/85/556767685.db2.gz GHOQHXTWOHLADS-ACCUITESSA-N 0 0 432.480 4.482 50 5 IIBARN CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000003308262 556809398 /nfs/dbraw/zinc/80/93/98/556809398.db2.gz BCJRSJJRHFJVTB-OLZOCXBDSA-N 0 0 432.498 4.364 50 5 IIBARN NC(=S)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033246238 556889537 /nfs/dbraw/zinc/88/95/37/556889537.db2.gz MWRKTQNPVMHMCZ-IPTVCYETSA-N 0 0 437.481 4.343 50 5 IIBARN Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000000674147 557132803 /nfs/dbraw/zinc/13/28/03/557132803.db2.gz AVBSDAYBJHAGDB-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN Cc1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000000727674 557150856 /nfs/dbraw/zinc/15/08/56/557150856.db2.gz IGSHCNOXDQDJDQ-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN CCOCCn1c2ccc(Cl)cc2s/c1=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000100873361 557196179 /nfs/dbraw/zinc/19/61/79/557196179.db2.gz OKLMEWUPKCXAPW-TZEZGEGSSA-N 0 0 431.901 4.442 50 5 IIBARN CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015015958 557215466 /nfs/dbraw/zinc/21/54/66/557215466.db2.gz MXCNCGALYIAYAW-FQEVSTJZSA-N 0 0 437.481 4.393 50 5 IIBARN COc1cc(CSc2nnnn2-c2c(C)cccc2C)c([N+](=O)[O-])cc1OC(F)F ZINC000011003421 557238742 /nfs/dbraw/zinc/23/87/42/557238742.db2.gz DMXDZNXVOWUWGE-UHFFFAOYSA-N 0 0 437.428 4.090 50 5 IIBARN O=C(Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1)c1ccccc1[N+](=O)[O-] ZINC000011665535 557284151 /nfs/dbraw/zinc/28/41/51/557284151.db2.gz CBNIXADVKYEGHR-UHFFFAOYSA-N 0 0 437.419 4.014 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2 ZINC000014137204 557308741 /nfs/dbraw/zinc/30/87/41/557308741.db2.gz BPPNRUWHHFWQPF-UHFFFAOYSA-N 0 0 442.419 4.022 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000102719792 557375662 /nfs/dbraw/zinc/37/56/62/557375662.db2.gz ZFFMMHDTLNTBLD-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN CC(=O)Nc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000104798166 557461951 /nfs/dbraw/zinc/46/19/51/557461951.db2.gz QRPAGYFGSCUBFK-ZNOIYHFQSA-N 0 0 436.468 4.222 50 5 IIBARN O=C(NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000047145857 557517506 /nfs/dbraw/zinc/51/75/06/557517506.db2.gz ZBYJSSKTDFWNCW-UHFFFAOYSA-N 0 0 439.834 4.110 50 5 IIBARN O=[N+]([O-])c1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1 ZINC000000855107 557830248 /nfs/dbraw/zinc/83/02/48/557830248.db2.gz VPTZDHITNBKQQH-NRFANRHFSA-N 0 0 426.519 4.283 50 5 IIBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 ZINC000000870203 557841210 /nfs/dbraw/zinc/84/12/10/557841210.db2.gz MSJNXWUNTYIXTM-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN O=C(Oc1csc(=S)n1C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000003023868 557841681 /nfs/dbraw/zinc/84/16/81/557841681.db2.gz ONQRBUPDOAIRRJ-UHFFFAOYSA-N 0 0 431.407 4.003 50 5 IIBARN COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1[N+](=O)[O-] ZINC000001070391 562920293 /nfs/dbraw/zinc/92/02/93/562920293.db2.gz CKWXPBKASWKKTL-UHFFFAOYSA-N 0 0 427.438 4.178 50 5 IIBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 ZINC000001183189 562920750 /nfs/dbraw/zinc/92/07/50/562920750.db2.gz VBWQYWAUTRYAIK-OUKQBFOZSA-N 0 0 446.488 4.374 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1C1CCCC1 ZINC000002246069 562926558 /nfs/dbraw/zinc/92/65/58/562926558.db2.gz ZOWLTPUWIYPXAX-UHFFFAOYSA-N 0 0 439.475 4.170 50 5 IIBARN CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 ZINC000002859256 562930266 /nfs/dbraw/zinc/93/02/66/562930266.db2.gz JCMSWDROTSDXEU-HNNXBMFYSA-N 0 0 425.514 4.298 50 5 IIBARN CCOC(CCn1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1)OCC ZINC000002973983 562931374 /nfs/dbraw/zinc/93/13/74/562931374.db2.gz DCEAVUUKUCFPPA-UHFFFAOYSA-N 0 0 443.525 4.386 50 5 IIBARN O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Br ZINC000008691205 562963409 /nfs/dbraw/zinc/96/34/09/562963409.db2.gz JKQWHBUQZRBUPW-UHFFFAOYSA-N 0 0 437.290 4.055 50 5 IIBARN CCOC(=O)c1c(C)c(C(=O)N(CC)CC)sc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000000997755 568648298 /nfs/dbraw/zinc/64/82/98/568648298.db2.gz JUJDQQWTTNPGMD-UHFFFAOYSA-N 0 0 447.513 4.184 50 5 IIBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000000989841 568648861 /nfs/dbraw/zinc/64/88/61/568648861.db2.gz SAFLVQFSPBYDCK-QHCPKHFHSA-N 0 0 436.851 4.256 50 5 IIBARN C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc([N+](=O)[O-])cc4)c23)C1 ZINC000025315417 568652943 /nfs/dbraw/zinc/65/29/43/568652943.db2.gz QFJVREIBGFNACQ-CQSZACIVSA-N 0 0 440.525 4.349 50 5 IIBARN COc1ccc(C(=O)[C@H](Sc2nnnn2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001030829 568653795 /nfs/dbraw/zinc/65/37/95/568653795.db2.gz KOOXFCLZZGJCQN-OAQYLSRUSA-N 0 0 447.476 4.295 50 5 IIBARN CSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1-2 ZINC000001118857 568659563 /nfs/dbraw/zinc/65/95/63/568659563.db2.gz QJJGOEGRNMWAPJ-OAHLLOKOSA-N 0 0 446.286 4.434 50 5 IIBARN Cc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1C ZINC000001157189 568662662 /nfs/dbraw/zinc/66/26/62/568662662.db2.gz OEHORELDEFHQOS-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN Cc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001156553 568662676 /nfs/dbraw/zinc/66/26/76/568662676.db2.gz UXPJHMAIYCHUJG-KRWDZBQOSA-N 0 0 435.267 4.477 50 5 IIBARN CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000001175514 568732525 /nfs/dbraw/zinc/73/25/25/568732525.db2.gz QOTSTPUDCNBJCM-UHFFFAOYSA-N 0 0 446.492 4.018 50 5 IIBARN O=C(N/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCCC1)c1ccccc1 ZINC000025581171 568736375 /nfs/dbraw/zinc/73/63/75/568736375.db2.gz CJZYQKMKMYSWSZ-LTGZKZEYSA-N 0 0 431.448 4.248 50 5 IIBARN Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000001195915 568736635 /nfs/dbraw/zinc/73/66/35/568736635.db2.gz MNOOIMNENBZGHS-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN COC(=O)c1ccc(O[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)C(C)(C)C)cc1 ZINC000025692874 568775193 /nfs/dbraw/zinc/77/51/93/568775193.db2.gz GXWKQGYQOFRBFK-QGZVFWFLSA-N 0 0 448.859 4.036 50 5 IIBARN O=[N+]([O-])c1ncccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21 ZINC000025784485 568780171 /nfs/dbraw/zinc/78/01/71/568780171.db2.gz BKSVINDDYDIMAD-UHFFFAOYSA-N 0 0 449.492 4.286 50 5 IIBARN COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1[N+](=O)[O-] ZINC000015801526 568839357 /nfs/dbraw/zinc/83/93/57/568839357.db2.gz FULLEIQODKAACE-JTQLQIEISA-N 0 0 426.397 4.102 50 5 IIBARN COc1ccc(Br)cc1/C=C1\N=C(c2cc([N+](=O)[O-])ccc2Cl)OC1=O ZINC000001515623 568839557 /nfs/dbraw/zinc/83/95/57/568839557.db2.gz XUTGVGZSVGBQMZ-AUWJEWJLSA-N 0 0 437.633 4.364 50 5 IIBARN O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000015857497 568846439 /nfs/dbraw/zinc/84/64/39/568846439.db2.gz PGMALNRAAHVDDQ-UHFFFAOYSA-N 0 0 444.482 4.216 50 5 IIBARN CCOc1ccc(NC(=O)COC(=O)CCOc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000015912606 568858680 /nfs/dbraw/zinc/85/86/80/568858680.db2.gz VBTJYEVADWNGHW-UHFFFAOYSA-N 0 0 444.484 4.242 50 5 IIBARN COc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1cccc(I)c1 ZINC000016213588 568873022 /nfs/dbraw/zinc/87/30/22/568873022.db2.gz SHXMUTLCVDRYNP-UHFFFAOYSA-N 0 0 432.601 4.114 50 5 IIBARN CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001739243 568889470 /nfs/dbraw/zinc/88/94/70/568889470.db2.gz YEZITKBCNJJJGQ-HXUWFJFHSA-N 0 0 440.427 4.201 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1[N+](=O)[O-] ZINC000016448030 568903114 /nfs/dbraw/zinc/90/31/14/568903114.db2.gz QAUNIUGXRKAIOD-AWEZNQCLSA-N 0 0 428.514 4.109 50 5 IIBARN C[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000016498893 568920439 /nfs/dbraw/zinc/92/04/39/568920439.db2.gz ZGZMNYGRACZKSI-GWJCSSMESA-N 0 0 425.466 4.304 50 5 IIBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000001965163 568924086 /nfs/dbraw/zinc/92/40/86/568924086.db2.gz ADOFAQDDEMMDHW-UHFFFAOYSA-N 0 0 433.442 4.181 50 5 IIBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1ccncc1 ZINC000008792190 568927168 /nfs/dbraw/zinc/92/71/68/568927168.db2.gz VPRJVVRSQGGNKJ-MRXNPFEDSA-N 0 0 448.482 4.071 50 5 biogenic IIBARN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cccc(NC(=O)c2ccco2)c1 ZINC000036398499 569101091 /nfs/dbraw/zinc/10/10/91/569101091.db2.gz WZUWITSYSSPQAZ-CQSZACIVSA-N 0 0 425.466 4.237 50 5 IIBARN O=C(Oc1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000006974508 569114295 /nfs/dbraw/zinc/11/42/95/569114295.db2.gz CLJJOXROXISMLM-JAIQZWGSSA-N 0 0 432.363 4.298 50 5 IIBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC[C@]2(O)CCC[C@@H](C(F)(F)F)C2)CC1 ZINC000170602564 569143478 /nfs/dbraw/zinc/14/34/78/569143478.db2.gz XCQADDVVBHYXBM-QRWLVFNGSA-N 0 0 443.466 4.045 50 5 IIBARN CCCCOc1ccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc1 ZINC000013322653 569154994 /nfs/dbraw/zinc/15/49/94/569154994.db2.gz YXQQSAZFYQGMHF-UHFFFAOYSA-N 0 0 442.516 4.132 50 5 IIBARN Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC(C)C)cc1 ZINC000002194342 569190543 /nfs/dbraw/zinc/19/05/43/569190543.db2.gz VEQNAFPWXPFOPT-XSFVSMFZSA-N 0 0 433.464 4.459 50 5 IIBARN COc1ccc(-c2c(=O)c3ccccc3n(C)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002214763 569202776 /nfs/dbraw/zinc/20/27/76/569202776.db2.gz MLTLYTTYDPOTDE-UHFFFAOYSA-N 0 0 429.432 4.375 50 5 IIBARN Cc1ccccc1-n1c2nc3ccccc3nc2c2c1nc(C)n(C[C@H]1CCCO1)c2=O ZINC000002250007 569214794 /nfs/dbraw/zinc/21/47/94/569214794.db2.gz STWSIBOFYUUMTQ-QGZVFWFLSA-N 0 0 425.492 4.079 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)cc3)c2ncn1C[C@H]1CCCO1 ZINC000002257874 569215346 /nfs/dbraw/zinc/21/53/46/569215346.db2.gz ADFMOPSTGWTMCA-MRXNPFEDSA-N 0 0 431.883 4.116 50 5 IIBARN COc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000027521322 569218415 /nfs/dbraw/zinc/21/84/15/569218415.db2.gz VICPKACXCGSPLV-XKZIYDEJSA-N 0 0 449.438 4.461 50 5 IIBARN CC[C@@H](C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 ZINC000002315163 569272603 /nfs/dbraw/zinc/27/26/03/569272603.db2.gz AVJMGNAPSCQPDX-MRXNPFEDSA-N 0 0 431.495 4.016 50 5 IIBARN COc1ccc(-c2c(=O)c3ccccc3n(C)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002354462 569285866 /nfs/dbraw/zinc/28/58/66/569285866.db2.gz GSQLZFBPIPXDRH-UHFFFAOYSA-N 0 0 429.432 4.375 50 5 IIBARN O=C(NCc1ccccc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008809445 569290779 /nfs/dbraw/zinc/29/07/79/569290779.db2.gz WEOUYJBEZOAXFS-ZUSHJTOUSA-N 0 0 427.460 4.238 50 5 IIBARN O=C1N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccc(F)cc1 ZINC000009260503 569294843 /nfs/dbraw/zinc/29/48/43/569294843.db2.gz GMHOXHLIDVFPSG-LPYMAVHISA-N 0 0 447.422 4.406 50 5 IIBARN C[C@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000009301284 569295091 /nfs/dbraw/zinc/29/50/91/569295091.db2.gz UOSGPBIVRHWILZ-YZUZCNPQSA-N 0 0 429.432 4.036 50 5 IIBARN CN(C(=O)c1cccc(C(=O)N(C)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000009426044 569296048 /nfs/dbraw/zinc/29/60/48/569296048.db2.gz UEMDANFTPZSSEW-UHFFFAOYSA-N 0 0 434.408 4.056 50 5 IIBARN CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(=O)(=O)c1ccc(Cl)cc1 ZINC000009425589 569296085 /nfs/dbraw/zinc/29/60/85/569296085.db2.gz RIIVQPBCMCRCHQ-UHFFFAOYSA-N 0 0 432.329 4.318 50 5 IIBARN Cc1ccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000009891970 569298373 /nfs/dbraw/zinc/29/83/73/569298373.db2.gz DZWNJQJGNIGTJJ-UHFFFAOYSA-N 0 0 442.475 4.106 50 5 IIBARN Cc1cc(=O)c(C(=O)Nc2ccccc2Cc2ccccc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000013134445 569311368 /nfs/dbraw/zinc/31/13/68/569311368.db2.gz YBKGCOWUSPKFLG-UHFFFAOYSA-N 0 0 440.459 4.292 50 5 IIBARN CS(=O)(=O)c1ccc(N2CCCC[C@@H]2c2nc(-c3cccc(F)c3)c[nH]2)cc1[N+](=O)[O-] ZINC000079017483 569322125 /nfs/dbraw/zinc/32/21/25/569322125.db2.gz HVKMHWZEZGXWJB-GOSISDBHSA-N 0 0 444.488 4.259 50 5 IIBARN Cc1cccc(CN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)Cc2cccc(C)n2)n1 ZINC000079052036 569323399 /nfs/dbraw/zinc/32/33/99/569323399.db2.gz ZAYQUCGVJVGNSM-UHFFFAOYSA-N 0 0 433.512 4.341 50 5 IIBARN Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccc([N+](=O)[O-])cc1 ZINC000020130972 569335238 /nfs/dbraw/zinc/33/52/38/569335238.db2.gz OVKVGZCBQNCSBZ-UHFFFAOYSA-N 0 0 441.896 4.441 50 5 IIBARN Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)CCC4)cc1C ZINC000020130983 569335283 /nfs/dbraw/zinc/33/52/83/569335283.db2.gz XMKJCRXDXNDOER-UHFFFAOYSA-N 0 0 447.516 4.276 50 5 IIBARN Cc1cc(N2CCC[C@H](n3nccc3C(F)(F)F)C2)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000095466013 569370772 /nfs/dbraw/zinc/37/07/72/569370772.db2.gz KCJONWKHVIBIGL-INIZCTEOSA-N 0 0 432.406 4.417 50 5 IIBARN O=C(NC1(c2cccc(Br)c2)CCOCC1)c1c[nH]c2cc([N+](=O)[O-])ccc12 ZINC000095956403 569376862 /nfs/dbraw/zinc/37/68/62/569376862.db2.gz OOTRLSRILLNLSP-UHFFFAOYSA-N 0 0 444.285 4.274 50 5 IIBARN CC[C@H](C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COCc1ccccc1 ZINC000096288397 569390425 /nfs/dbraw/zinc/39/04/25/569390425.db2.gz ACZKSYCYEQCKSU-KRWDZBQOSA-N 0 0 438.484 4.031 50 5 IIBARN O=C(c1ccccc1Br)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O ZINC000096576562 569401482 /nfs/dbraw/zinc/40/14/82/569401482.db2.gz UVJNTUFNGSHOLT-ZROIWOOFSA-N 0 0 433.239 4.234 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002478540 569404318 /nfs/dbraw/zinc/40/43/18/569404318.db2.gz NDZOPIAFILCWNA-BBITVKMKSA-N 0 0 426.428 4.000 50 5 IIBARN CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000002621756 569411224 /nfs/dbraw/zinc/41/12/24/569411224.db2.gz DXOLKDHQMVNQJW-UHFFFAOYSA-N 0 0 434.876 4.497 50 5 IIBARN O=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002682379 569416741 /nfs/dbraw/zinc/41/67/41/569416741.db2.gz GTKFSJGLXMIFIV-AWEZNQCLSA-N 0 0 434.619 4.008 50 5 IIBARN COc1ccc(-n2c(=O)c3c(nc2SCc2ccc([N+](=O)[O-])cc2)CCS3)cc1 ZINC000002719875 569417789 /nfs/dbraw/zinc/41/77/89/569417789.db2.gz YPRRCCYQTHSIBG-UHFFFAOYSA-N 0 0 427.507 4.090 50 5 IIBARN Cc1c(Br)c(C(=O)Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)nn1C ZINC000002761358 569420482 /nfs/dbraw/zinc/42/04/82/569420482.db2.gz LZYQXTAWTZAVDZ-UHFFFAOYSA-N 0 0 448.302 4.198 50 5 IIBARN COc1cc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)cc(OC)c1OC ZINC000002762030 569420516 /nfs/dbraw/zinc/42/05/16/569420516.db2.gz ZFIPWPGRRFAXTI-UHFFFAOYSA-N 0 0 442.424 4.353 50 5 IIBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(Cn5nc([N+](=O)[O-])cc5C)nc4c23)C1 ZINC000002799749 569421762 /nfs/dbraw/zinc/42/17/62/569421762.db2.gz MEASZEVNPOJFIP-CYBMUJFWSA-N 0 0 439.545 4.342 50 5 IIBARN O=[N+]([O-])c1cccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1 ZINC000002851587 569423506 /nfs/dbraw/zinc/42/35/06/569423506.db2.gz WRHHKDQHLIQDHN-UHFFFAOYSA-N 0 0 443.357 4.344 50 5 IIBARN COc1ccc(-c2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3o2)cc1OC ZINC000002982414 569433681 /nfs/dbraw/zinc/43/36/81/569433681.db2.gz SJSZWHXPFMHQAM-UHFFFAOYSA-N 0 0 449.419 4.438 50 5 IIBARN CC(C)c1cccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c1 ZINC000057611550 569440231 /nfs/dbraw/zinc/44/02/31/569440231.db2.gz HGEMVTBWUAJAIU-UHFFFAOYSA-N 0 0 433.512 4.027 50 5 IIBARN CCOc1cc([N+](=O)[O-])c(C(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cc1OC ZINC000030313628 569441627 /nfs/dbraw/zinc/44/16/27/569441627.db2.gz POPSVARBNCMMTI-UHFFFAOYSA-N 0 0 428.363 4.173 50 5 IIBARN Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc12 ZINC000003239499 569442545 /nfs/dbraw/zinc/44/25/45/569442545.db2.gz MDPBBBMXRIYQFO-UHFFFAOYSA-N 0 0 436.449 4.099 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C1(c2cccc(F)c2)CCCC1 ZINC000003270543 569443599 /nfs/dbraw/zinc/44/35/99/569443599.db2.gz DLTKRHUUEZXOGQ-AWEZNQCLSA-N 0 0 430.432 4.125 50 5 IIBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)n1 ZINC000003279786 569443862 /nfs/dbraw/zinc/44/38/62/569443862.db2.gz BTGVJIJCMPPMGE-STQMWFEESA-N 0 0 449.554 4.172 50 5 IIBARN COc1ccccc1-c1cc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1 ZINC000058023923 569445480 /nfs/dbraw/zinc/44/54/80/569445480.db2.gz PTZBSHRKFDTVHC-UHFFFAOYSA-N 0 0 449.389 4.453 50 5 IIBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000003320550 569445968 /nfs/dbraw/zinc/44/59/68/569445968.db2.gz SRLVUERAZKNICE-UHFFFAOYSA-N 0 0 448.403 4.031 50 5 IIBARN COc1ccc(-n2c(=O)c3ccccc3nc2Sc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000003406970 569449929 /nfs/dbraw/zinc/44/99/29/569449929.db2.gz VZWBKALHJXBGAC-UHFFFAOYSA-N 0 0 435.461 4.462 50 5 IIBARN COc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3Cl)C(=O)O2)cc1[N+](=O)[O-] ZINC000058429974 569454567 /nfs/dbraw/zinc/45/45/67/569454567.db2.gz UYAYOZOJZZZOJY-LFIBNONCSA-N 0 0 438.827 4.095 50 5 IIBARN Cc1nc(NC(=O)COc2ccccc2[N+](=O)[O-])sc1-c1nc(-c2ccccc2)no1 ZINC000031817070 569457998 /nfs/dbraw/zinc/45/79/98/569457998.db2.gz FSRBLSFWMGEYGN-UHFFFAOYSA-N 0 0 437.437 4.094 50 5 IIBARN Cc1cc(N2CC[NH+](Cc3cccc4cccnc43)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000059384639 569461119 /nfs/dbraw/zinc/46/11/19/569461119.db2.gz MWPWSKCRXYMVTR-UHFFFAOYSA-N 0 0 440.507 4.231 50 5 IIBARN CN(C(=O)c1ccc(NC=C2N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1)c1ccccc1 ZINC000008662194 569469934 /nfs/dbraw/zinc/46/99/34/569469934.db2.gz ATHPSGRKSXQZKW-RCCKNPSSSA-N 0 0 442.431 4.128 50 5 IIBARN Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008846128 569478977 /nfs/dbraw/zinc/47/89/77/569478977.db2.gz SDPCKHLWZZOVRK-FQEVSTJZSA-N 0 0 431.379 4.294 50 5 IIBARN Cc1ccc(C)c(CN2c3ccccc3[C@@](O)(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000008927822 569487373 /nfs/dbraw/zinc/48/73/73/569487373.db2.gz UXRMGQNURNNTDE-VWLOTQADSA-N 0 0 430.460 4.219 50 5 IIBARN COc1ccc([C@@H](CNc2ccc(C(N)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000009127453 569505204 /nfs/dbraw/zinc/50/52/04/569505204.db2.gz FPSNDWDVZPSXSQ-LJQANCHMSA-N 0 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IIBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1 ZINC000004046640 132268909 /nfs/dbraw/zinc/26/89/09/132268909.db2.gz WXRUXQSWNVRADQ-UHFFFAOYSA-N 0 0 449.338 4.464 50 5 IIBARN O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008682922 132290304 /nfs/dbraw/zinc/29/03/04/132290304.db2.gz NSCSIGAKFQMCAJ-UHFFFAOYSA-N 0 0 444.919 4.327 50 5 IIBARN CNc1cc(N2CCN(C(=O)c3cccc(OCc4ccccc4)c3)CC2)ccc1[N+](=O)[O-] ZINC000008997600 132300473 /nfs/dbraw/zinc/30/04/73/132300473.db2.gz HZXHUEUNQLFOKJ-UHFFFAOYSA-N 0 0 446.507 4.178 50 5 IIBARN CCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1 ZINC000009720328 132327386 /nfs/dbraw/zinc/32/73/86/132327386.db2.gz MVSXEISGTYYKMS-UHFFFAOYSA-N 0 0 438.528 4.310 50 5 IIBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(Sc4ccccn4)c3)CC2)cc1 ZINC000009720459 132327484 /nfs/dbraw/zinc/32/74/84/132327484.db2.gz LOQJYOSFORSRAA-UHFFFAOYSA-N 0 0 434.521 4.412 50 5 IIBARN CC(=O)N1N=C(c2ccc(NC(=O)c3ccccc3)cc2)O[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000021091007 519638476 /nfs/dbraw/zinc/63/84/76/519638476.db2.gz FPSPYBCWGLPHKB-QHCPKHFHSA-N 0 0 430.420 4.086 50 5 IIBARN CC(=O)Oc1c(Cl)cc(Cl)cc1[C@H]1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O ZINC000021091468 519758542 /nfs/dbraw/zinc/75/85/42/519758542.db2.gz NDXYUGHKYNNTRK-GOSISDBHSA-N 0 0 438.223 4.066 50 5 IIBARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccn(-c2cccc([N+](=O)[O-])c2)c1)NC3=O ZINC000012445676 522920645 /nfs/dbraw/zinc/92/06/45/522920645.db2.gz PMMXVQPDJLUUPD-FQEVSTJZSA-N 0 0 449.492 4.304 50 5 IIBARN COc1ccc(CCNc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000020739750 523978807 /nfs/dbraw/zinc/97/88/07/523978807.db2.gz FAEKMDDDJWSKBJ-CWFSZBLJSA-N 0 0 437.496 4.184 50 5 IIBARN C[C@@H]1CCCN(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)C1 ZINC000012699175 524194062 /nfs/dbraw/zinc/19/40/62/524194062.db2.gz SSAGXAJRMYOMLE-CQSZACIVSA-N 0 0 428.489 4.423 50 5 IIBARN C[C@@H](CC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 ZINC000012782574 524388727 /nfs/dbraw/zinc/38/87/27/524388727.db2.gz WNWVAMPMIHZYLB-ZDUSSCGKSA-N 0 0 431.495 4.016 50 5 IIBARN Cc1cc(C)cc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012377821 524417864 /nfs/dbraw/zinc/41/78/64/524417864.db2.gz ZHDLFINGLXNBNK-GOSISDBHSA-N 0 0 430.917 4.297 50 5 IIBARN Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)cc1[N+](=O)[O-] ZINC000017099465 525244028 /nfs/dbraw/zinc/24/40/28/525244028.db2.gz QYIMZAFMVSATRZ-UHFFFAOYSA-N 0 0 435.396 4.019 50 5 IIBARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012624605 525407074 /nfs/dbraw/zinc/40/70/74/525407074.db2.gz BTPYDEYGFYHLNG-HSZRJFAPSA-N 0 0 431.448 4.360 50 5 IIBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)c1c[nH]c2ccccc21 ZINC000012632273 525649198 /nfs/dbraw/zinc/64/91/98/525649198.db2.gz YWEHPGYDIIPLBY-NSHDSACASA-N 0 0 435.358 4.321 50 5 IIBARN 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O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000022865215 527359248 /nfs/dbraw/zinc/35/92/48/527359248.db2.gz SLCBSUGDGXSNPG-UHFFFAOYSA-N 0 0 425.488 4.029 50 5 IIBARN O=c1c2ccccc2c2ccccc2c(=O)n1-c1ccc(I)cc1 ZINC000001133717 555646266 /nfs/dbraw/zinc/64/62/66/555646266.db2.gz GZIRWTUTKGXNED-UHFFFAOYSA-N 0 0 425.225 4.109 50 5 IIBARN O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 ZINC000032765715 556332799 /nfs/dbraw/zinc/33/27/99/556332799.db2.gz CVVHHPFWQNTHIY-UHFFFAOYSA-N 0 0 445.810 4.150 50 5 IIBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3c(F)cccc3F)cc2[N+](=O)[O-])C1 ZINC000032910159 556580315 /nfs/dbraw/zinc/58/03/15/556580315.db2.gz KNLBPUXSAGNIMX-ZIAGYGMSSA-N 0 0 447.438 4.151 50 5 IIBARN N=c1c(-c2nc3ccccc3s2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 ZINC000100707402 556655620 /nfs/dbraw/zinc/65/56/20/556655620.db2.gz PBYVGURCKSPNTI-UHFFFAOYSA-N 0 0 425.473 4.047 50 5 IIBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1C1CCCC1)c2=O ZINC000100810920 556676205 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CBIBISGZGDCJNC-HNNXBMFYSA-N 0 0 427.482 4.307 50 5 IIBARN O=C(COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1)NCc1ccccc1 ZINC000033325160 557107194 /nfs/dbraw/zinc/10/71/94/557107194.db2.gz POFXYXCCVNGACR-UHFFFAOYSA-N 0 0 430.420 4.007 50 5 IIBARN O=C(COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1)NCc1ccccc1 ZINC000033327496 557109966 /nfs/dbraw/zinc/10/99/66/557109966.db2.gz QLRDCIAYMOGJPU-UHFFFAOYSA-N 0 0 430.420 4.007 50 5 IIBARN O=C(Oc1cccc(C=C2SC(=S)NC2=O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000033347302 557122942 /nfs/dbraw/zinc/12/29/42/557122942.db2.gz OZKAMXZOFHVRNE-RZNTYIFUSA-N 0 0 431.407 4.051 50 5 IIBARN CC(C)CNC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCC1 ZINC000000746304 557167624 /nfs/dbraw/zinc/16/76/24/557167624.db2.gz YAOUXKMHXCXGOD-UHFFFAOYSA-N 0 0 444.919 4.487 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl ZINC000000808538 557217409 /nfs/dbraw/zinc/21/74/09/557217409.db2.gz FOHPZIOPODOKFZ-UHFFFAOYSA-N 0 0 449.847 4.440 50 5 IIBARN O=C(Nc1cc(O)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000000825551 557266382 /nfs/dbraw/zinc/26/63/82/557266382.db2.gz KDJDGGCMWGHLAJ-UHFFFAOYSA-N 0 0 443.341 4.281 50 5 IIBARN O=C(Nc1ccc(NC(=O)c2ccccc2)c(Br)c1)c1ccc([N+](=O)[O-])o1 ZINC000000830463 557290624 /nfs/dbraw/zinc/29/06/24/557290624.db2.gz QDNOKXLLDPVGHD-UHFFFAOYSA-N 0 0 430.214 4.455 50 5 IIBARN COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000000831359 557303598 /nfs/dbraw/zinc/30/35/98/557303598.db2.gz TZDLYVWNKSZZCH-HXUWFJFHSA-N 0 0 430.507 4.193 50 5 IIBARN Cc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000014186181 557313633 /nfs/dbraw/zinc/31/36/33/557313633.db2.gz ONKQREFIZHZAGO-UHFFFAOYSA-N 0 0 435.354 4.422 50 5 IIBARN Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000014326466 557334566 /nfs/dbraw/zinc/33/45/66/557334566.db2.gz KVDUAEYZMMVMIF-UHFFFAOYSA-N 0 0 443.447 4.187 50 5 IIBARN CCCN1c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2S(=O)(=O)N=C1CC(C)C ZINC000103229162 557428022 /nfs/dbraw/zinc/42/80/22/557428022.db2.gz TVVHOKJLNTVPPB-UHFFFAOYSA-N 0 0 444.513 4.210 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Br ZINC000000881816 557851348 /nfs/dbraw/zinc/85/13/48/557851348.db2.gz VQZRNIPMHGNHGW-UHFFFAOYSA-N 0 0 444.694 4.146 50 5 IIBARN Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cccc1[N+](=O)[O-] ZINC000002848025 562930267 /nfs/dbraw/zinc/93/02/67/562930267.db2.gz BBDXZZCQFHWTOZ-UHFFFAOYSA-N 0 0 440.506 4.344 50 5 IIBARN COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002858940 562930289 /nfs/dbraw/zinc/93/02/89/562930289.db2.gz NVXZUKLFCQXBAS-UHFFFAOYSA-N 0 0 429.436 4.163 50 5 aggregator IIBARN O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1nnnn1C1CCCCC1 ZINC000003002788 562931489 /nfs/dbraw/zinc/93/14/89/562931489.db2.gz NGOLLKOPZSGSTR-UHFFFAOYSA-N 0 0 442.324 4.005 50 5 IIBARN Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c([N+](=O)[O-])n1 ZINC000009510068 562972636 /nfs/dbraw/zinc/97/26/36/562972636.db2.gz GFQYKFQVFAOZOW-KRWDZBQOSA-N 0 0 440.843 4.301 50 5 IIBARN C[C@H](C(=O)OC1CCCCC1)n1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O ZINC000000951894 568645051 /nfs/dbraw/zinc/64/50/51/568645051.db2.gz UVHGQZTUFVUVLX-CYBMUJFWSA-N 0 0 427.482 4.470 50 5 IIBARN COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000001065251 568655484 /nfs/dbraw/zinc/65/54/84/568655484.db2.gz VYLKYOQDEKQQHS-UHFFFAOYSA-N 0 0 446.415 4.394 50 5 IIBARN O=C(NCc1cccnc1)c1c2c(sc1NC(=O)c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000001121360 568660039 /nfs/dbraw/zinc/66/00/39/568660039.db2.gz VETIMHIGJSBRRG-UHFFFAOYSA-N 0 0 436.493 4.112 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1OCC(=O)Nc1cccc(C)c1 ZINC000001124312 568660088 /nfs/dbraw/zinc/66/00/88/568660088.db2.gz GFUQSDGTZHAVAF-UHFFFAOYSA-N 0 0 435.436 4.182 50 5 IIBARN O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001157420 568663860 /nfs/dbraw/zinc/66/38/60/568663860.db2.gz QGYIZMKAAASHID-UHFFFAOYSA-N 0 0 441.292 4.129 50 5 IIBARN Cc1cccc(C)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001176495 568732544 /nfs/dbraw/zinc/73/25/44/568732544.db2.gz XNIVOLGNGHQZNO-HXUWFJFHSA-N 0 0 443.459 4.058 50 5 IIBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CSc1nncn1-c1cccc(Cl)c1 ZINC000025575391 568736196 /nfs/dbraw/zinc/73/61/96/568736196.db2.gz NMRPJOUYDVHSSF-ZDUSSCGKSA-N 0 0 431.905 4.141 50 5 IIBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1I ZINC000001218367 568737927 /nfs/dbraw/zinc/73/79/27/568737927.db2.gz KMUFERGUQDAFBC-UHFFFAOYSA-N 0 0 425.207 4.061 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccc(C(=O)c3ccccc3)cc12 ZINC000025623535 568741389 /nfs/dbraw/zinc/74/13/89/568741389.db2.gz NXLIBBISKMTJAY-UHFFFAOYSA-N 0 0 442.427 4.486 50 5 IIBARN O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc([N+](=O)[O-])s1 ZINC000015437199 568762162 /nfs/dbraw/zinc/76/21/62/568762162.db2.gz VZJNRRAHXVDTBI-UHFFFAOYSA-N 0 0 437.886 4.363 50 5 IIBARN CCOC(=O)N1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CC1 ZINC000025804521 568781425 /nfs/dbraw/zinc/78/14/25/568781425.db2.gz TUOYPIDFSZOBQV-UHFFFAOYSA-N 0 0 447.488 4.236 50 5 IIBARN Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015729586 568813728 /nfs/dbraw/zinc/81/37/28/568813728.db2.gz LLHIWVQHZPUOOX-UHFFFAOYSA-N 0 0 449.854 4.211 50 5 IIBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1 ZINC000015790685 568837901 /nfs/dbraw/zinc/83/79/01/568837901.db2.gz UWJQKANURWCYDQ-UHFFFAOYSA-N 0 0 439.493 4.289 50 5 IIBARN Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000015882495 568857134 /nfs/dbraw/zinc/85/71/34/568857134.db2.gz XFMRVCNZHAYSBK-UHFFFAOYSA-N 0 0 428.448 4.471 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000016346188 568877243 /nfs/dbraw/zinc/87/72/43/568877243.db2.gz BRQHDZGLARIIBH-UHFFFAOYSA-N 0 0 441.340 4.429 50 5 IIBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000012997672 568896944 /nfs/dbraw/zinc/89/69/44/568896944.db2.gz UKFOCXTZHMSKJE-INIZCTEOSA-N 0 0 434.496 4.254 50 5 IIBARN Cc1ccc(Cl)cc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001807650 568908920 /nfs/dbraw/zinc/90/89/20/568908920.db2.gz WSRQGTFJBGDXBO-UHFFFAOYSA-N 0 0 429.860 4.352 50 5 IIBARN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)sc2nc3ccccc3n12 ZINC000006460246 568910051 /nfs/dbraw/zinc/91/00/51/568910051.db2.gz PERFJDOKROCXLS-CIAFOILYSA-N 0 0 447.447 4.083 50 5 IIBARN CCc1ccc([C@@H](NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C(C)C)cc1 ZINC000026792586 568916827 /nfs/dbraw/zinc/91/68/27/568916827.db2.gz JTVOIYNBJCRQIE-QFIPXVFZSA-N 0 0 425.485 4.359 50 5 IIBARN CN(C)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1Nc1ccc(Br)cc1 ZINC000016675870 568937239 /nfs/dbraw/zinc/93/72/39/568937239.db2.gz GPMYNOLGMZOSMD-UHFFFAOYSA-N 0 0 433.222 4.018 50 5 IIBARN Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3n2)cc1C ZINC000002062631 568941127 /nfs/dbraw/zinc/94/11/27/568941127.db2.gz OYQRJYJBSJYEON-UHFFFAOYSA-N 0 0 432.396 4.106 50 5 IIBARN COc1cc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1 ZINC000036247386 568982216 /nfs/dbraw/zinc/98/22/16/568982216.db2.gz QXTIXDNDGXDLIX-UHFFFAOYSA-N 0 0 442.493 4.316 50 5 IIBARN CCOC(=O)c1sc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)nc1C(F)(F)F ZINC000036612080 569123623 /nfs/dbraw/zinc/12/36/23/569123623.db2.gz ILVMYFQTURFRPS-UHFFFAOYSA-N 0 0 429.376 4.056 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc32)ccc1Cl ZINC000016780459 569161935 /nfs/dbraw/zinc/16/19/35/569161935.db2.gz ZOQTVQCUPYYSHT-UHFFFAOYSA-N 0 0 429.885 4.047 50 5 IIBARN CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 ZINC000017096578 569172700 /nfs/dbraw/zinc/17/27/00/569172700.db2.gz ZGTZJFHOOGXUSA-AWEZNQCLSA-N 0 0 429.542 4.478 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000017112399 569174022 /nfs/dbraw/zinc/17/40/22/569174022.db2.gz NHQIVFXMURBVAS-WPWBMXPQSA-N 0 0 445.450 4.110 50 5 IIBARN COc1cc(/C=C/[N+](=O)[O-])cc(I)c1OCc1ccccc1F ZINC000001410985 569177000 /nfs/dbraw/zinc/17/70/00/569177000.db2.gz FIMFIEHRQOPERI-VOTSOKGWSA-N 0 0 429.185 4.265 50 5 IIBARN COc1ccc2c(c1)oc(=O)c1c(NC(C)=O)nc(-c3cccc(Br)c3)nc21 ZINC000002875235 569177584 /nfs/dbraw/zinc/17/75/84/569177584.db2.gz RKPCXEZYRXHBNB-UHFFFAOYSA-N 0 0 440.253 4.133 50 5 IIBARN Cc1nn(Cc2cccc(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)c2)c(C)c1[N+](=O)[O-] ZINC000002115166 569181992 /nfs/dbraw/zinc/18/19/92/569181992.db2.gz DDIUNLDIVVPCKE-UHFFFAOYSA-N 0 0 440.328 4.404 50 5 IIBARN COc1ccccc1-n1c2nc3ccccc3nc2nc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002240706 569213640 /nfs/dbraw/zinc/21/36/40/569213640.db2.gz KVBUFLGUKCLKIH-UHFFFAOYSA-N 0 0 442.391 4.461 50 5 IIBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000002251326 569213998 /nfs/dbraw/zinc/21/39/98/569213998.db2.gz LYIJPCJHSCCJFS-KRWDZBQOSA-N 0 0 445.910 4.424 50 5 IIBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2ncn(CC(C)C)c3=O)c1 ZINC000002251359 569214067 /nfs/dbraw/zinc/21/40/67/569214067.db2.gz MVDXUWYLSOGZSV-UHFFFAOYSA-N 0 0 441.491 4.116 50 5 IIBARN CCc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)c1 ZINC000002249010 569214729 /nfs/dbraw/zinc/21/47/29/569214729.db2.gz YNBUETIOEWXMNW-IBGZPJMESA-N 0 0 439.519 4.333 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027497001 569215838 /nfs/dbraw/zinc/21/58/38/569215838.db2.gz YHTCPFIOSKDRNS-RZCLSYEFSA-N 0 0 435.480 4.394 50 5 IIBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000002256024 569216922 /nfs/dbraw/zinc/21/69/22/569216922.db2.gz IUOHNKRCHZNOCH-IBGZPJMESA-N 0 0 439.519 4.333 50 5 IIBARN O=C(Nc1ccc(F)cc1F)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000027522142 569249957 /nfs/dbraw/zinc/24/99/57/569249957.db2.gz BQCOBOWGKYIFBG-YVLHZVERSA-N 0 0 429.404 4.344 50 5 IIBARN Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000027527567 569263373 /nfs/dbraw/zinc/26/33/73/569263373.db2.gz FIXNKVXXGHTSDF-UHFFFAOYSA-N 0 0 434.839 4.317 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000008782302 569290420 /nfs/dbraw/zinc/29/04/20/569290420.db2.gz YJSYYYOINYZZAK-HSZRJFAPSA-N 0 0 436.851 4.256 50 5 IIBARN C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N(C)Cc1ccccc1 ZINC000009226690 569294591 /nfs/dbraw/zinc/29/45/91/569294591.db2.gz DTCJVGYINZHTRG-QGZVFWFLSA-N 0 0 433.464 4.273 50 5 IIBARN O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000009273418 569294958 /nfs/dbraw/zinc/29/49/58/569294958.db2.gz UTKNVCDEPVGHLD-UHFFFAOYSA-N 0 0 447.476 4.279 50 5 IIBARN O=[N+]([O-])c1cccc(NS(=O)(=O)c2cc(Br)ccc2Cl)c1Cl ZINC000225396014 569297199 /nfs/dbraw/zinc/29/71/99/569297199.db2.gz ZHESTHHHYDJXQE-UHFFFAOYSA-N 0 0 426.075 4.465 50 5 IIBARN COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)c2ccccc12 ZINC000012994623 569305921 /nfs/dbraw/zinc/30/59/21/569305921.db2.gz RKQCECLDIMXOIA-INIZCTEOSA-N 0 0 433.464 4.248 50 5 IIBARN CSc1ccc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1[N+](=O)[O-] ZINC000013130320 569311257 /nfs/dbraw/zinc/31/12/57/569311257.db2.gz AWXLGXHKXOLWQV-UHFFFAOYSA-N 0 0 430.482 4.341 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3cccc(OC)c3)cc12 ZINC000019800454 569329801 /nfs/dbraw/zinc/32/98/01/569329801.db2.gz PGLSSTOXFICFJU-UHFFFAOYSA-N 0 0 445.431 4.326 50 5 IIBARN Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000096022855 569380371 /nfs/dbraw/zinc/38/03/71/569380371.db2.gz DDRYJHAHZZJWLV-UHFFFAOYSA-N 0 0 443.397 4.064 50 5 IIBARN C[C@@]1(CNC(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(F)cc2)CCCO1 ZINC000096290619 569390862 /nfs/dbraw/zinc/39/08/62/569390862.db2.gz BVALHHZZIANKMD-MBSDFSHPSA-N 0 0 425.460 4.423 50 5 IIBARN Cc1nc(C(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316927 569392980 /nfs/dbraw/zinc/39/29/80/569392980.db2.gz CDWIRXTVEOFIBS-UHFFFAOYSA-N 0 0 439.560 4.102 50 5 IIBARN CNc1ccc(C(=O)c2ccccc2C(=O)N[C@H]2CCOc3ccccc32)cc1[N+](=O)[O-] ZINC000028438484 569410039 /nfs/dbraw/zinc/41/00/39/569410039.db2.gz HZSNZXWPLHEFFS-IBGZPJMESA-N 0 0 431.448 4.121 50 5 IIBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cn2cc(Br)cn2)o1 ZINC000002763551 569420658 /nfs/dbraw/zinc/42/06/58/569420658.db2.gz VCKNXBUSBNTCTB-UHFFFAOYSA-N 0 0 425.626 4.101 50 5 IIBARN O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1 ZINC000002796947 569421690 /nfs/dbraw/zinc/42/16/90/569421690.db2.gz HGHOUSCIYXOXGX-UHFFFAOYSA-N 0 0 445.407 4.303 50 5 IIBARN Cc1nn(Cc2ccc(C(=O)Nc3ccc(F)cc3OC(F)F)cc2)c(C)c1[N+](=O)[O-] ZINC000002805390 569422260 /nfs/dbraw/zinc/42/22/60/569422260.db2.gz MCTFTINUUIKEFE-UHFFFAOYSA-N 0 0 434.374 4.449 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O ZINC000002856213 569423524 /nfs/dbraw/zinc/42/35/24/569423524.db2.gz ODINHKFAMFSRGB-UHFFFAOYSA-N 0 0 439.493 4.122 50 5 IIBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O ZINC000002881897 569423942 /nfs/dbraw/zinc/42/39/42/569423942.db2.gz QFGFYTSOVKFDQJ-UHFFFAOYSA-N 0 0 435.823 4.102 50 5 IIBARN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O ZINC000002886194 569424078 /nfs/dbraw/zinc/42/40/78/569424078.db2.gz VWLKHAWXHNLQAQ-UHFFFAOYSA-N 0 0 435.823 4.102 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1Br ZINC000002979608 569433431 /nfs/dbraw/zinc/43/34/31/569433431.db2.gz WYBKVTWVKPGMTG-UHFFFAOYSA-N 0 0 444.694 4.146 50 5 IIBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CC(C)C)CC2 ZINC000002980086 569433600 /nfs/dbraw/zinc/43/36/00/569433600.db2.gz UXDGUVLHXYBPJE-HXUWFJFHSA-N 0 0 428.485 4.163 50 5 IIBARN 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ZINC000003663312 569455911 /nfs/dbraw/zinc/45/59/11/569455911.db2.gz GTAWFJXAPVFRQO-QGZVFWFLSA-N 0 0 428.470 4.094 50 5 IIBARN Cc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000008398269 569463169 /nfs/dbraw/zinc/46/31/69/569463169.db2.gz GWKHMUKJQXVVME-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN Cc1ccc(C(=O)NC(NNc2ccc([N+](=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000008445301 569464500 /nfs/dbraw/zinc/46/45/00/569464500.db2.gz HESIVEHVQOALAA-UHFFFAOYSA-N 0 0 436.312 4.071 50 5 IIBARN CN(C(=O)c1cccc(NC=C2N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)c1)c1ccccc1 ZINC000008662193 569469889 /nfs/dbraw/zinc/46/98/89/569469889.db2.gz LIRWITQYWMSUMB-RCCKNPSSSA-N 0 0 442.431 4.128 50 5 IIBARN C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008720598 569471629 /nfs/dbraw/zinc/47/16/29/569471629.db2.gz YOKOGTAJZLKDQY-MRXNPFEDSA-N 0 0 436.493 4.315 50 5 IIBARN CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000008843889 569478548 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/nfs/dbraw/zinc/79/35/42/568793542.db2.gz GMWVSWWJFFQDKK-WMLDXEAASA-N 0 0 435.914 4.005 50 5 IIBARN O=C(NC1CCCCC1)[C@@H]1CCCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C1 ZINC000084335147 568797201 /nfs/dbraw/zinc/79/72/01/568797201.db2.gz NKAKYIMJBSFGSM-GFCCVEGCSA-N 0 0 428.316 4.203 50 5 IIBARN O=C(Cc1ccc(F)cc1)N[C@@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000085422241 568819658 /nfs/dbraw/zinc/81/96/58/568819658.db2.gz AUFNSEPAASLPHV-NRFANRHFSA-N 0 0 446.438 4.427 50 5 IIBARN Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000001513297 568839408 /nfs/dbraw/zinc/83/94/08/568839408.db2.gz PBIKKSBKDIMFRS-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000015833867 568842400 /nfs/dbraw/zinc/84/24/00/568842400.db2.gz XAESINZHOSYPIE-UHFFFAOYSA-N 0 0 442.479 4.029 50 5 IIBARN COc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000015857437 568844819 /nfs/dbraw/zinc/84/48/19/568844819.db2.gz VGIFRLYMGQWMRE-UHFFFAOYSA-N 0 0 446.868 4.293 50 5 IIBARN Cc1cc(N2CCN(C(=O)c3ccccc3Br)[C@H](C)C2)c(F)cc1[N+](=O)[O-] ZINC000016265998 568875156 /nfs/dbraw/zinc/87/51/56/568875156.db2.gz ACDIPIKRZRQPNA-CYBMUJFWSA-N 0 0 436.281 4.156 50 5 IIBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCOC(C)C)C3=O ZINC000001879635 568917454 /nfs/dbraw/zinc/91/74/54/568917454.db2.gz UJZYOUOQQNOBQJ-NRFANRHFSA-N 0 0 436.464 4.370 50 5 IIBARN CC[C@@H](C)NC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(OC)c(OC)c1c3=O ZINC000008878614 568927290 /nfs/dbraw/zinc/92/72/90/568927290.db2.gz STYRDHJEJDJXHE-CYBMUJFWSA-N 0 0 429.476 4.137 50 5 biogenic IIBARN CC(C)C(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl ZINC000027025445 568939519 /nfs/dbraw/zinc/93/95/19/568939519.db2.gz NRWVWVKYXZMXMY-LLVKDONJSA-N 0 0 433.517 4.238 50 5 IIBARN COc1ccc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247512 568982295 /nfs/dbraw/zinc/98/22/95/568982295.db2.gz AHAHIELVWXPJOG-UHFFFAOYSA-N 0 0 446.456 4.147 50 5 IIBARN CC(C)c1ccc([C@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036619010 569124547 /nfs/dbraw/zinc/12/45/47/569124547.db2.gz WRNXTUZUJDAEEP-HNNXBMFYSA-N 0 0 430.468 4.314 50 5 IIBARN O=C(Nc1ccc(OC(F)F)c(C(F)(F)F)c1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000170619141 569147648 /nfs/dbraw/zinc/14/76/48/569147648.db2.gz VBGJOHHRZOVFJB-UHFFFAOYSA-N 0 0 443.288 4.048 50 5 IIBARN Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000010218512 569153484 /nfs/dbraw/zinc/15/34/84/569153484.db2.gz GZBIBRQORGYFPG-UHFFFAOYSA-N 0 0 445.522 4.219 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2nc(C)oc2C)c([N+](=O)[O-])c1 ZINC000089969525 569169450 /nfs/dbraw/zinc/16/94/50/569169450.db2.gz PKOSKHGXKGWPNJ-UHFFFAOYSA-N 0 0 444.513 4.069 50 5 IIBARN C[C@H]1CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc1c32 ZINC000002202505 569191728 /nfs/dbraw/zinc/19/17/28/569191728.db2.gz OCHFJEZFHYKUFU-JTQLQIEISA-N 0 0 428.828 4.283 50 5 IIBARN COc1cc([C@@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000037523894 569198722 /nfs/dbraw/zinc/19/87/22/569198722.db2.gz DOOAWNWTRBELII-HSZRJFAPSA-N 0 0 437.496 4.417 50 5 IIBARN CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000037576612 569201449 /nfs/dbraw/zinc/20/14/49/569201449.db2.gz HXCPRZGDUUITOS-QGZVFWFLSA-N 0 0 430.407 4.226 50 5 IIBARN Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)c1 ZINC000002247848 569214636 /nfs/dbraw/zinc/21/46/36/569214636.db2.gz XIGGEDLLWMLCJM-SFHVURJKSA-N 0 0 439.519 4.388 50 5 IIBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1CCOC ZINC000002261940 569215806 /nfs/dbraw/zinc/21/58/06/569215806.db2.gz WLFIKVNBSXXPCW-UHFFFAOYSA-N 0 0 433.899 4.146 50 5 IIBARN CC(=O)c1cccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)c1 ZINC000027522303 569250183 /nfs/dbraw/zinc/25/01/83/569250183.db2.gz YGNSMWOQMHWWNB-HMAPJEAMSA-N 0 0 435.480 4.474 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000027522311 569255366 /nfs/dbraw/zinc/25/53/66/569255366.db2.gz XDDSFFCXQYTEHO-MOSHPQCFSA-N 0 0 438.440 4.179 50 5 IIBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(CCOC)c3=O)cc1 ZINC000002292692 569268267 /nfs/dbraw/zinc/26/82/67/569268267.db2.gz JVVHAFDHYQLKFB-UHFFFAOYSA-N 0 0 427.508 4.055 50 5 IIBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c(=O)n1CCOC ZINC000002298147 569268407 /nfs/dbraw/zinc/26/84/07/569268407.db2.gz SQFAHOFLMJQTGS-UHFFFAOYSA-N 0 0 427.508 4.109 50 5 IIBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(F)c2)c(=O)n1CCCOC ZINC000002306822 569271847 /nfs/dbraw/zinc/27/18/47/569271847.db2.gz SCVPGGHWGFUKKH-UHFFFAOYSA-N 0 0 431.471 4.022 50 5 IIBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c(=O)n1CCCOC ZINC000002307318 569272021 /nfs/dbraw/zinc/27/20/21/569272021.db2.gz XPALSTQXVOYQDE-UHFFFAOYSA-N 0 0 441.535 4.499 50 5 IIBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1ncn(-c1ccccc1)c2=O ZINC000002354217 569285822 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O=[N+]([O-])c1cccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc42)CC3)c1 ZINC000013372221 569315230 /nfs/dbraw/zinc/31/52/30/569315230.db2.gz HHBIRYXKZKYBJE-NRFANRHFSA-N 0 0 426.519 4.283 50 5 IIBARN O=C(N[C@H](NCc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000019626152 569323227 /nfs/dbraw/zinc/32/32/27/569323227.db2.gz ONAZIRLNSOAXIR-HNNXBMFYSA-N 0 0 437.110 4.464 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3cccc(OC)c3)cc12 ZINC000019800456 569329645 /nfs/dbraw/zinc/32/96/45/569329645.db2.gz MEJMLLQXNCKPQD-UHFFFAOYSA-N 0 0 445.431 4.326 50 5 IIBARN Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2ccccc21 ZINC000019808795 569329749 /nfs/dbraw/zinc/32/97/49/569329749.db2.gz KIYBHEBGBDUSAN-UHFFFAOYSA-N 0 0 447.322 4.076 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(OC)cc3)cc12 ZINC000019800458 569329816 /nfs/dbraw/zinc/32/98/16/569329816.db2.gz YFXJGGODSDZYIY-UHFFFAOYSA-N 0 0 445.431 4.326 50 5 IIBARN 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CC[C@@H](C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COCc1ccccc1 ZINC000096288396 569390484 /nfs/dbraw/zinc/39/04/84/569390484.db2.gz ACZKSYCYEQCKSU-QGZVFWFLSA-N 0 0 438.484 4.031 50 5 IIBARN CCOC(=O)c1c(C)c(C(=O)NC2CCCC2)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002758822 569420231 /nfs/dbraw/zinc/42/02/31/569420231.db2.gz BKEMQDFHNZQKDF-UHFFFAOYSA-N 0 0 445.497 4.066 50 5 IIBARN O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1cccc([N+](=O)[O-])c1 ZINC000002793369 569421582 /nfs/dbraw/zinc/42/15/82/569421582.db2.gz SKXFMWZZYHGADY-UHFFFAOYSA-N 0 0 432.408 4.384 50 5 IIBARN Cc1nn(Cc2ccc(C(=O)Nc3ccn(Cc4cccc(F)c4)n3)cc2)c(C)c1[N+](=O)[O-] ZINC000002796456 569421725 /nfs/dbraw/zinc/42/17/25/569421725.db2.gz HOFGNSSNFDLZIB-UHFFFAOYSA-N 0 0 448.458 4.093 50 5 IIBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1nccs1 ZINC000002846994 569423378 /nfs/dbraw/zinc/42/33/78/569423378.db2.gz YWQYXWHTGKLTCZ-UHFFFAOYSA-N 0 0 438.494 4.030 50 5 IIBARN CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000029237666 569429166 /nfs/dbraw/zinc/42/91/66/569429166.db2.gz WQWPRZDBOUWOBA-UHFFFAOYSA-N 0 0 448.479 4.448 50 5 IIBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000227243677 569431936 /nfs/dbraw/zinc/43/19/36/569431936.db2.gz KFNBYDOZONUQFI-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN C[C@@H]1C[C@H](C)CN(C(=O)c2ccc(S(=O)(=O)c3cccc(Cl)c3)c([N+](=O)[O-])c2)C1 ZINC000003020629 569435929 /nfs/dbraw/zinc/43/59/29/569435929.db2.gz HPZSWYFIVYCXIY-OKILXGFUSA-N 0 0 436.917 4.199 50 5 IIBARN COc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003020565 569435942 /nfs/dbraw/zinc/43/59/42/569435942.db2.gz BVQADTDECYMGIA-UHFFFAOYSA-N 0 0 446.868 4.342 50 5 IIBARN CCOC(=O)[C@@H](CC(C)C)N(Cc1ccccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033052 569437853 /nfs/dbraw/zinc/43/78/53/569437853.db2.gz DCGCATFGZWMXNB-OAQYLSRUSA-N 0 0 448.541 4.072 50 5 IIBARN CCCCn1c(=O)c2ccccc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003322365 569446045 /nfs/dbraw/zinc/44/60/45/569446045.db2.gz VEUICRXKEBVVLS-UHFFFAOYSA-N 0 0 427.482 4.264 50 5 IIBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1C(=O)c1ccccc1 ZINC000003356641 569447656 /nfs/dbraw/zinc/44/76/56/569447656.db2.gz PLJGCQYUTVYGBK-UHFFFAOYSA-N 0 0 429.388 4.233 50 5 IIBARN C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000008383613 569462589 /nfs/dbraw/zinc/46/25/89/569462589.db2.gz MSIVOPKUKOCDCT-OXQOHEQNSA-N 0 0 444.484 4.137 50 5 IIBARN CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCc1cccnc1 ZINC000008846113 569479008 /nfs/dbraw/zinc/47/90/08/569479008.db2.gz DPWVKNNNBRBETK-UHFFFAOYSA-N 0 0 432.373 4.148 50 5 IIBARN CCC(=O)Oc1cn(Cc2ccc3c(c2)OCO3)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871207 569480768 /nfs/dbraw/zinc/48/07/68/569480768.db2.gz KVTZSVVFLWVSNL-UHFFFAOYSA-N 0 0 442.475 4.492 50 5 IIBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000008921935 569486894 /nfs/dbraw/zinc/48/68/94/569486894.db2.gz DWTYOVHXWABLLL-QHCPKHFHSA-N 0 0 436.851 4.256 50 5 IIBARN CN(CC(=O)NC(C)(C)C)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000009118074 569503207 /nfs/dbraw/zinc/50/32/07/569503207.db2.gz IDERIQNRUSSRIM-UHFFFAOYSA-N 0 0 434.496 4.351 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ncnc2sc(-c3ccccc3)cc21 ZINC000009125938 569504755 /nfs/dbraw/zinc/50/47/55/569504755.db2.gz ANNRKZLCFZJATJ-UHFFFAOYSA-N 0 0 436.449 4.293 50 5 IIBARN COc1ccc(CSc2nnc3n4nc(C)nc4c4c5c(sc4n23)CCCC5)cc1 ZINC000009347747 569524324 /nfs/dbraw/zinc/52/43/24/569524324.db2.gz CENUXRBATBRYTB-UHFFFAOYSA-N 0 0 436.566 4.475 50 5 IIBARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000009403571 569529456 /nfs/dbraw/zinc/52/94/56/569529456.db2.gz RYLAXTPOZMPZRG-UHFFFAOYSA-N 0 0 446.488 4.084 50 5 IIBARN O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NCCc1c[nH]c2ccc(F)cc12 ZINC000009410215 569531270 /nfs/dbraw/zinc/53/12/70/569531270.db2.gz 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O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008666215 132289458 /nfs/dbraw/zinc/28/94/58/132289458.db2.gz FSHPTHOEKRNLKQ-UHFFFAOYSA-N 0 0 444.447 4.492 50 5 IIBARN O=C(Nc1ccc(Br)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000013946281 132355582 /nfs/dbraw/zinc/35/55/82/132355582.db2.gz GXJZZNJONITZOP-UHFFFAOYSA-N 0 0 440.681 4.100 50 5 IIBARN CC(=O)Nc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000020739629 519727713 /nfs/dbraw/zinc/72/77/13/519727713.db2.gz QRPAGYFGSCUBFK-UPRAQXHNSA-N 0 0 436.468 4.222 50 5 IIBARN CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000020859376 520939227 /nfs/dbraw/zinc/93/92/27/520939227.db2.gz KEWLVTAQAHVGHK-UHFFFAOYSA-N 0 0 440.477 4.008 50 5 IIBARN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@H](c2c[nH]c3ccccc32)c2cccc([N+](=O)[O-])c2)C1 ZINC000035892046 521104876 /nfs/dbraw/zinc/10/48/76/521104876.db2.gz XIJVUQFWXZCOKH-NQIIRXRSSA-N 0 0 449.507 4.400 50 5 IIBARN CCOC(=O)c1cnn(-c2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)c1C ZINC000040087980 521579539 /nfs/dbraw/zinc/57/95/39/521579539.db2.gz ZWEGSHCSXFTRQY-UHFFFAOYSA-N 0 0 428.832 4.171 50 5 IIBARN COc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccccc1I ZINC000016194789 522969544 /nfs/dbraw/zinc/96/95/44/522969544.db2.gz QXMRLLQFKIJHOQ-UHFFFAOYSA-N 0 0 432.601 4.114 50 5 IIBARN CN(Cc1ccccc1Br)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012554142 523356474 /nfs/dbraw/zinc/35/64/74/523356474.db2.gz NGOOZEPUAFKLEB-UHFFFAOYSA-N 0 0 432.318 4.232 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020572321 524025863 /nfs/dbraw/zinc/02/58/63/524025863.db2.gz FIXVGBLGVUHROG-OPJGWUQDSA-N 0 0 445.450 4.110 50 5 IIBARN COc1ccc(Cl)cc1NC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000012140459 524227218 /nfs/dbraw/zinc/22/72/18/524227218.db2.gz QTAFXAIDSHKAMM-UHFFFAOYSA-N 0 0 430.873 4.445 50 5 IIBARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000018128097 524398372 /nfs/dbraw/zinc/39/83/72/524398372.db2.gz CRMOTTVEFKQSPM-MYNGYRLFSA-N 0 0 426.428 4.000 50 5 IIBARN COc1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000012539569 524500896 /nfs/dbraw/zinc/50/08/96/524500896.db2.gz GOCMMIVEAURACQ-UHFFFAOYSA-N 0 0 447.403 4.207 50 5 IIBARN COc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2[N+](=O)[O-])cc1Cl ZINC000020739252 524715706 /nfs/dbraw/zinc/71/57/06/524715706.db2.gz AUDWUYMMSUYKNA-HUUCEWRRSA-N 0 0 427.844 4.456 50 5 IIBARN C[C@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000012519870 525506139 /nfs/dbraw/zinc/50/61/39/525506139.db2.gz UCSWIJSLPIIUNP-VIFPVBQESA-N 0 0 430.820 4.033 50 5 IIBARN C[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccccc2)C1=O ZINC000035873148 525611095 /nfs/dbraw/zinc/61/10/95/525611095.db2.gz VJMBIFWGAVKWEQ-INIZCTEOSA-N 0 0 431.448 4.157 50 5 IIBARN Cc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c(Cl)c1 ZINC000012855657 526146318 /nfs/dbraw/zinc/14/63/18/526146318.db2.gz OXOLVPQAVIMUHV-UHFFFAOYSA-N 0 0 428.695 4.446 50 5 IIBARN Cc1csc(Sc2ccc(C(=O)OCc3nc(CC(C)C)no3)cc2[N+](=O)[O-])n1 ZINC000022526062 526399211 /nfs/dbraw/zinc/39/92/11/526399211.db2.gz MGSMQFWXWURIFB-UHFFFAOYSA-N 0 0 434.499 4.449 50 5 IIBARN O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012563144 526658321 /nfs/dbraw/zinc/65/83/21/526658321.db2.gz GKSIORLDWUWLBX-UHFFFAOYSA-N 0 0 440.887 4.185 50 5 IIBARN O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000035828089 526832105 /nfs/dbraw/zinc/83/21/05/526832105.db2.gz LXLYGQMNQNVYNM-XBZNOJLSSA-N 0 0 443.459 4.096 50 5 IIBARN O=C1c2ccccc2N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N1C[C@@H]1CCCO1 ZINC000012561314 527134638 /nfs/dbraw/zinc/13/46/38/527134638.db2.gz OABZZYJNPCDDTP-UGSOOPFHSA-N 0 0 432.274 4.103 50 5 IIBARN Cc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)c1 ZINC000002256760 555763160 /nfs/dbraw/zinc/76/31/60/555763160.db2.gz DIRVSFQREUCJOY-SFHVURJKSA-N 0 0 425.492 4.079 50 5 IIBARN CCOc1ccc(NC(=S)NC(=O)c2cc(SC)ccc2Cl)c([N+](=O)[O-])c1 ZINC000008450891 556181803 /nfs/dbraw/zinc/18/18/03/556181803.db2.gz SJUDEWAICTXWST-UHFFFAOYSA-N 0 0 425.919 4.496 50 5 IIBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2OC)c1=O ZINC000008871134 556229681 /nfs/dbraw/zinc/22/96/81/556229681.db2.gz MYOKIYFXQYJBGR-UHFFFAOYSA-N 0 0 429.480 4.019 50 5 IIBARN O=C(c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000032735911 556305675 /nfs/dbraw/zinc/30/56/75/556305675.db2.gz PWDKHMBBDWHUOF-QHCPKHFHSA-N 0 0 431.492 4.463 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000229889021 556339031 /nfs/dbraw/zinc/33/90/31/556339031.db2.gz ZVQDMUNZKRPRMG-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN CC(C)(C)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000016711329 556630022 /nfs/dbraw/zinc/63/00/22/556630022.db2.gz SQKFJZVLKRZBNW-HXUWFJFHSA-N 0 0 445.541 4.074 50 5 IIBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000248059900 556659212 /nfs/dbraw/zinc/65/92/12/556659212.db2.gz PRAVMSFPXRPZKR-CXSMSNRLSA-N 0 0 440.503 4.137 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013757839 556727685 /nfs/dbraw/zinc/72/76/85/556727685.db2.gz ZZNCQVJBBNCZSD-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN Cc1ccc(NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)c3ccccc3c2=O)c(C)c1 ZINC000013810898 556743457 /nfs/dbraw/zinc/74/34/57/556743457.db2.gz WFOCQAWWNHCKCY-UHFFFAOYSA-N 0 0 428.448 4.227 50 5 IIBARN O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCO[C@@H](c2ccc(Br)cc2)C1 ZINC000062513268 556827079 /nfs/dbraw/zinc/82/70/79/556827079.db2.gz XHGKJBZCCMLBAQ-GOSISDBHSA-N 0 0 430.258 4.052 50 5 IIBARN CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000096921049 557004676 /nfs/dbraw/zinc/00/46/76/557004676.db2.gz ILMJJJQEWWUTPI-WMZJFQQLSA-N 0 0 446.916 4.369 50 5 IIBARN COc1cc(CN2COc3ccc4c5ccccc5c(=O)oc4c3C2)cc(OC)c1OC ZINC000020412569 557014090 /nfs/dbraw/zinc/01/40/90/557014090.db2.gz XBELTTZHQSMISM-UHFFFAOYSA-N 0 0 433.460 4.324 50 5 biogenic IIBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1Cl ZINC000000669885 557130650 /nfs/dbraw/zinc/13/06/50/557130650.db2.gz NMTABTYKNNQEOJ-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN Cc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000014186154 557313714 /nfs/dbraw/zinc/31/37/14/557313714.db2.gz GIZRARJOGRWMHB-UHFFFAOYSA-N 0 0 435.354 4.422 50 5 IIBARN Cc1nc(CSc2ccc(C(=O)OCc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)cs1 ZINC000023513873 557364624 /nfs/dbraw/zinc/36/46/24/557364624.db2.gz QZJLEMZUSOZZSF-UHFFFAOYSA-N 0 0 443.506 4.108 50 5 IIBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1 ZINC000102783647 557387525 /nfs/dbraw/zinc/38/75/25/557387525.db2.gz GPSHZXCUXNJOEH-RTBURBONSA-N 0 0 432.480 4.410 50 5 IIBARN COc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])cc1Cl ZINC000102783435 557387569 /nfs/dbraw/zinc/38/75/69/557387569.db2.gz AUDWUYMMSUYKNA-GASCZTMLSA-N 0 0 427.844 4.456 50 5 IIBARN COc1cc(CCNC(=O)Cc2coc3ccc4ccccc4c23)c([N+](=O)[O-])cc1OC ZINC000024500375 557435670 /nfs/dbraw/zinc/43/56/70/557435670.db2.gz CBMMJKMRWXGEPV-UHFFFAOYSA-N 0 0 434.448 4.413 50 5 IIBARN O=C(NC1CCCCC1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845316 557452886 /nfs/dbraw/zinc/45/28/86/557452886.db2.gz JVHYWJFDCOZBLE-UHFFFAOYSA-N 0 0 433.390 4.386 50 5 IIBARN C[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845329 557453204 /nfs/dbraw/zinc/45/32/04/557453204.db2.gz LOUFWTZEDXTEBQ-LBPRGKRZSA-N 0 0 433.390 4.338 50 5 IIBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCc4cccc(F)c4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000104798267 557462007 /nfs/dbraw/zinc/46/20/07/557462007.db2.gz APFYGMHZPHGWLZ-CCKFTAQKSA-N 0 0 425.460 4.314 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1cc(Cl)c2c(c1)OCCO2 ZINC000014846597 557476196 /nfs/dbraw/zinc/47/61/96/557476196.db2.gz DFZQXHUAXWZXKU-UHFFFAOYSA-N 0 0 435.863 4.323 50 5 IIBARN CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C ZINC000000862155 557831800 /nfs/dbraw/zinc/83/18/00/557831800.db2.gz LQBJINAMBQTPNJ-UHFFFAOYSA-N 0 0 425.514 4.246 50 5 IIBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002407853 562927468 /nfs/dbraw/zinc/92/74/68/562927468.db2.gz HQOLHBVLEILNKQ-UHFFFAOYSA-N 0 0 441.491 4.118 50 5 IIBARN Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000008601745 562955583 /nfs/dbraw/zinc/95/55/83/562955583.db2.gz PRFOQPIZPZMMOR-UHFFFAOYSA-N 0 0 428.448 4.471 50 5 IIBARN COc1cc(CN(C)[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F ZINC000008684966 562962310 /nfs/dbraw/zinc/96/23/10/562962310.db2.gz HNZJOXPOTZEPRX-LLVKDONJSA-N 0 0 443.834 4.317 50 5 IIBARN Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000008860339 562965437 /nfs/dbraw/zinc/96/54/37/562965437.db2.gz CNROVEDJBAJHEO-UHFFFAOYSA-N 0 0 428.448 4.471 50 5 IIBARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000009704886 562975643 /nfs/dbraw/zinc/97/56/43/562975643.db2.gz KJZFDTVFHIZKPZ-UHFFFAOYSA-N 0 0 445.884 4.326 50 5 IIBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000053151164 563141028 /nfs/dbraw/zinc/14/10/28/563141028.db2.gz SFSBGPFLICSJSQ-UHFFFAOYSA-N 0 0 440.887 4.416 50 5 IIBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000095483165 563180610 /nfs/dbraw/zinc/18/06/10/563180610.db2.gz OWNDZZWBAJLOHP-UHFFFAOYSA-N 0 0 434.471 4.308 50 5 IIBARN COc1cc(CN(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C2CC2)ccc1OC(F)F ZINC000015036732 568632983 /nfs/dbraw/zinc/63/29/83/568632983.db2.gz OTIMYGJZDYKVFD-UHFFFAOYSA-N 0 0 435.427 4.116 50 5 IIBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)c3ccccc23)c(S(=O)(=O)N2CCOCC2)c1 ZINC000015112382 568644611 /nfs/dbraw/zinc/64/46/11/568644611.db2.gz CDZUFBLNKYBTLG-UHFFFAOYSA-N 0 0 448.884 4.215 50 5 IIBARN CCOC(=O)c1ccccc1OC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000000959452 568646426 /nfs/dbraw/zinc/64/64/26/568646426.db2.gz ZDFPIZJXUFTSHV-UHFFFAOYSA-N 0 0 429.372 4.488 50 5 IIBARN C[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n(C)c(=O)c32)C1 ZINC000001124581 568660173 /nfs/dbraw/zinc/66/01/73/568660173.db2.gz MHFFZDFCKYDMTK-NSHDSACASA-N 0 0 429.523 4.003 50 5 IIBARN O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001135659 568661841 /nfs/dbraw/zinc/66/18/41/568661841.db2.gz VAHFLNUGNKWARC-UHFFFAOYSA-N 0 0 446.492 4.027 50 5 IIBARN Cc1ccc(-n2cnnc2SCC(=O)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000025575338 568736173 /nfs/dbraw/zinc/73/61/73/568736173.db2.gz AYOOXQVWIXZUNQ-AWEZNQCLSA-N 0 0 445.932 4.449 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137330978 568819454 /nfs/dbraw/zinc/81/94/54/568819454.db2.gz USSFWXSVRRDCIU-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN C[C@@H]1CCCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000016044605 568867995 /nfs/dbraw/zinc/86/79/95/568867995.db2.gz QZQDZJKJPWQGDF-KDOFPFPSSA-N 0 0 438.513 4.030 50 5 IIBARN CSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])c(Cl)c1)N(C(C)=O)c1ccccc1-2 ZINC000035655409 568894454 /nfs/dbraw/zinc/89/44/54/568894454.db2.gz GGVMBTINXWHBOQ-GOSISDBHSA-N 0 0 443.872 4.266 50 5 IIBARN O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccccc1Br ZINC000016450275 568903161 /nfs/dbraw/zinc/90/31/61/568903161.db2.gz ZYMOXDBDJOEGPW-UHFFFAOYSA-N 0 0 442.181 4.219 50 5 IIBARN CC(C)(C)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000001799324 568907747 /nfs/dbraw/zinc/90/77/47/568907747.db2.gz TZVJRAPQHYEMJE-UHFFFAOYSA-N 0 0 445.522 4.434 50 5 IIBARN CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001898976 568918051 /nfs/dbraw/zinc/91/80/51/568918051.db2.gz CALPIEYTFRCFCO-HXUWFJFHSA-N 0 0 440.427 4.201 50 5 IIBARN Cc1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N(C)C(C)C)c3C2)cc1[N+](=O)[O-] ZINC000016566595 568922336 /nfs/dbraw/zinc/92/23/36/568922336.db2.gz BOVSIJCCHNAFDJ-UHFFFAOYSA-N 0 0 445.523 4.403 50 5 IIBARN COc1ccc(N(Cc2cccc(OC)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000036247853 568982460 /nfs/dbraw/zinc/98/24/60/568982460.db2.gz KPUPUYWCZYJRSU-UHFFFAOYSA-N 0 0 428.466 4.008 50 5 IIBARN O=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1 ZINC000036847665 569138402 /nfs/dbraw/zinc/13/84/02/569138402.db2.gz PPUXJUWJEKHPIE-UHFFFAOYSA-N 0 0 445.353 4.118 50 5 IIBARN O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCC[C@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000239539258 569139588 /nfs/dbraw/zinc/13/95/88/569139588.db2.gz AVYUXWLJBFZLIZ-IERDGZPVSA-N 0 0 442.903 4.215 50 5 IIBARN O=C(CSc1ncnc2[nH]cnc21)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013572670 569155655 /nfs/dbraw/zinc/15/56/55/569155655.db2.gz FIOKZQMPSCAFLR-UHFFFAOYSA-N 0 0 438.494 4.143 50 5 IIBARN CC(C)Cn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000089856634 569166387 /nfs/dbraw/zinc/16/63/87/569166387.db2.gz QPQTYKRVMCPHAE-UHFFFAOYSA-N 0 0 446.916 4.345 50 5 IIBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000002082080 569177296 /nfs/dbraw/zinc/17/72/96/569177296.db2.gz IDLQYKFZFBPJTP-UHFFFAOYSA-N 0 0 434.470 4.347 50 5 IIBARN COc1ccc2c3ccc(OC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3oc(=O)c2c1 ZINC000002092919 569178974 /nfs/dbraw/zinc/17/89/74/569178974.db2.gz MJJJGMZFHIHSOI-HNNXBMFYSA-N 0 0 447.443 4.175 50 5 biogenic IIBARN Cc1ccc(-n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1[N+](=O)[O-] ZINC000002210155 569194020 /nfs/dbraw/zinc/19/40/20/569194020.db2.gz IHAGRXFMSIXDMZ-UHFFFAOYSA-N 0 0 432.484 4.148 50 5 IIBARN Cc1ccccc1-n1c2nc3ccccc3nc2c2c1nc(C)n(C[C@@H]1CCCO1)c2=O ZINC000002250008 569214854 /nfs/dbraw/zinc/21/48/54/569214854.db2.gz STWSIBOFYUUMTQ-KRWDZBQOSA-N 0 0 425.492 4.079 50 5 IIBARN Cn1c2ccccc2c(=O)c2c(=O)n(CCc3ccccc3)c(-c3ccccc3F)nc21 ZINC000002362710 569287737 /nfs/dbraw/zinc/28/77/37/569287737.db2.gz GLMYKOMEDKPIGL-UHFFFAOYSA-N 0 0 425.463 4.297 50 5 IIBARN CCOC(=O)c1c2ccc(OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2n2ccccc12 ZINC000008855505 569291327 /nfs/dbraw/zinc/29/13/27/569291327.db2.gz OZGMDNGSFLHOTE-UHFFFAOYSA-N 0 0 433.420 4.195 50 5 IIBARN O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000009371660 569295838 /nfs/dbraw/zinc/29/58/38/569295838.db2.gz WAQXUYFTMRLMTR-OAQYLSRUSA-N 0 0 432.432 4.074 50 5 IIBARN Cc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nn12 ZINC000009850333 569298296 /nfs/dbraw/zinc/29/82/96/569298296.db2.gz JJUBGIVNIMWNHK-UHFFFAOYSA-N 0 0 428.861 4.284 50 5 IIBARN O=C(/C=C/c1ccc2ccccc2n1)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000010022053 569299189 /nfs/dbraw/zinc/29/91/89/569299189.db2.gz OCPOSLNSUNYFRL-CSKARUKUSA-N 0 0 445.353 4.357 50 5 IIBARN CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000002404318 569300004 /nfs/dbraw/zinc/30/00/04/569300004.db2.gz UHQUGKWKSXBEGR-SFHVURJKSA-N 0 0 448.460 4.173 50 5 IIBARN CCOC(=O)c1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc([N+](=O)[O-])c1 ZINC000012997132 569305959 /nfs/dbraw/zinc/30/59/59/569305959.db2.gz GXBWWKVTEJPVQE-AWEZNQCLSA-N 0 0 439.493 4.401 50 5 IIBARN O=C(N/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)N1CCCC1)c1ccccc1 ZINC000013370605 569314936 /nfs/dbraw/zinc/31/49/36/569314936.db2.gz KJXOYYIOEBRSGV-SILNSSARSA-N 0 0 431.448 4.248 50 5 IIBARN O=C(N[C@@H](NCc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000019626155 569323230 /nfs/dbraw/zinc/32/32/30/569323230.db2.gz ONAZIRLNSOAXIR-OAHLLOKOSA-N 0 0 437.110 4.464 50 5 IIBARN Cc1cc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2cc(C)cc(C)c2)n1 ZINC000095350291 569361723 /nfs/dbraw/zinc/36/17/23/569361723.db2.gz GQYGPOLARGGOOZ-UHFFFAOYSA-N 0 0 434.500 4.060 50 5 IIBARN O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCO[C@H](c2ccc(Br)cc2)C1 ZINC000095955331 569376816 /nfs/dbraw/zinc/37/68/16/569376816.db2.gz XHGKJBZCCMLBAQ-SFHVURJKSA-N 0 0 430.258 4.052 50 5 IIBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(F)cc1)NCCc1ccccn1 ZINC000096276459 569388501 /nfs/dbraw/zinc/38/85/01/569388501.db2.gz HVARMOKWAPOCCC-FQEVSTJZSA-N 0 0 432.455 4.491 50 5 IIBARN COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 ZINC000096278732 569389184 /nfs/dbraw/zinc/38/91/84/569389184.db2.gz YVUXMNHEDYKNFI-OAQYLSRUSA-N 0 0 444.447 4.367 50 5 IIBARN CC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000096580118 569401515 /nfs/dbraw/zinc/40/15/15/569401515.db2.gz QQEYUJNMQDELBZ-UHFFFAOYSA-N 0 0 433.420 4.163 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(Nc2ccccc2)s1 ZINC000002644441 569414070 /nfs/dbraw/zinc/41/40/70/569414070.db2.gz QFMWEWMJCKDMSF-LLVKDONJSA-N 0 0 431.499 4.318 50 5 IIBARN Cc1nn(C)c(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)c1[N+](=O)[O-] ZINC000002798109 569422200 /nfs/dbraw/zinc/42/22/00/569422200.db2.gz YSZVAZMZUNLUQR-NSHDSACASA-N 0 0 425.518 4.107 50 5 IIBARN C[C@H](c1nnc(-c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057312589 569430730 /nfs/dbraw/zinc/43/07/30/569430730.db2.gz OLFUTZQPJKVZLP-MRXNPFEDSA-N 0 0 430.468 4.076 50 5 IIBARN CCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc([N+](=O)[O-])cc1 ZINC000002980132 569433700 /nfs/dbraw/zinc/43/37/00/569433700.db2.gz AMLCIYMNAJEWFO-FQEVSTJZSA-N 0 0 428.485 4.307 50 5 IIBARN COc1ccc(-n2nc3c(c2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CSC3)cc1 ZINC000003008285 569435109 /nfs/dbraw/zinc/43/51/09/569435109.db2.gz YSYOHZHBTFHVBC-UHFFFAOYSA-N 0 0 430.873 4.442 50 5 IIBARN O=C(NCCCN1CCCC1=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003020226 569435613 /nfs/dbraw/zinc/43/56/13/569435613.db2.gz COUYBEKYCISKQX-UHFFFAOYSA-N 0 0 433.917 4.142 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N[C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl ZINC000003137395 569440697 /nfs/dbraw/zinc/44/06/97/569440697.db2.gz QGBRADVIEGYRPQ-MRXNPFEDSA-N 0 0 432.691 4.071 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc21 ZINC000003237155 569442459 /nfs/dbraw/zinc/44/24/59/569442459.db2.gz ZBOXHNRUDZBZTH-UHFFFAOYSA-N 0 0 447.403 4.207 50 5 IIBARN CC(C)Cn1c(=O)c2ccccc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003340947 569446896 /nfs/dbraw/zinc/44/68/96/569446896.db2.gz UFNMPKLIOFICRU-UHFFFAOYSA-N 0 0 427.482 4.120 50 5 IIBARN CCOc1cc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(OCC)c1OCC ZINC000003360691 569447866 /nfs/dbraw/zinc/44/78/66/569447866.db2.gz JHRBDKNOYNYVGP-UHFFFAOYSA-N 0 0 447.440 4.014 50 5 IIBARN COc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])cc1OC ZINC000003362625 569447961 /nfs/dbraw/zinc/44/79/61/569447961.db2.gz QVIPSJSCIWIQRU-SECBINFHSA-N 0 0 443.239 4.103 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1ccccc1 ZINC000008398909 569463225 /nfs/dbraw/zinc/46/32/25/569463225.db2.gz SLGJKUOTXGMYMX-UHFFFAOYSA-N 0 0 437.368 4.276 50 5 IIBARN COc1ccc(C2(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCCCC2)cc1OC ZINC000008737947 569472485 /nfs/dbraw/zinc/47/24/85/569472485.db2.gz RLHXAZBTOHATAC-UHFFFAOYSA-N 0 0 443.456 4.152 50 5 IIBARN O=C(Nc1ccc2c(c1)nc1n2CCN(CCc2ccccc2)C1)c1cccc([N+](=O)[O-])c1 ZINC000008741453 569472867 /nfs/dbraw/zinc/47/28/67/569472867.db2.gz MOUKWDVOTVWFGU-UHFFFAOYSA-N 0 0 441.491 4.255 50 5 IIBARN COc1ccc(-n2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)cc1 ZINC000008767426 569474838 /nfs/dbraw/zinc/47/48/38/569474838.db2.gz GUSUMQDGTHMEDX-UHFFFAOYSA-N 0 0 433.471 4.341 50 5 IIBARN O=C(c1cccc(OC(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008825576 569477411 /nfs/dbraw/zinc/47/74/11/569477411.db2.gz DGTJNCRRUQLIBN-UHFFFAOYSA-N 0 0 445.344 4.177 50 5 IIBARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1C ZINC000008843886 569478534 /nfs/dbraw/zinc/47/85/34/569478534.db2.gz CQWNNQFSEGVEOO-GOSISDBHSA-N 0 0 430.917 4.297 50 5 IIBARN CCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008856941 569479844 /nfs/dbraw/zinc/47/98/44/569479844.db2.gz LEEWAGAMSISGKO-QMWXAGRJSA-N 0 0 435.480 4.394 50 5 IIBARN O=C(Nc1ncc([N+](=O)[O-])s1)c1nc(SCc2ccc(F)cc2)ncc1Cl ZINC000008868333 569480361 /nfs/dbraw/zinc/48/03/61/569480361.db2.gz KTEZUQBVDRCRLT-UHFFFAOYSA-N 0 0 425.854 4.178 50 5 IIBARN CC(=O)Oc1ccc(-c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)cc1 ZINC000008880601 569481536 /nfs/dbraw/zinc/48/15/36/569481536.db2.gz NGKQITQXPGNVDE-UHFFFAOYSA-N 0 0 449.415 4.411 50 5 IIBARN CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000008965742 569491558 /nfs/dbraw/zinc/49/15/58/569491558.db2.gz APBCLAQNTRXMDC-UHFFFAOYSA-N 0 0 430.848 4.359 50 5 IIBARN O=C(Nc1nccs1)C1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000040149350 569492448 /nfs/dbraw/zinc/49/24/48/569492448.db2.gz WUFNWGNDHBCNQL-UHFFFAOYSA-N 0 0 436.493 4.137 50 5 IIBARN CCN(CC)S(=O)(=O)c1ccc(NCc2ccsc2-n2cccc2)c([N+](=O)[O-])c1 ZINC000040155532 569493953 /nfs/dbraw/zinc/49/39/53/569493953.db2.gz XMWBMMPHBRDWJK-UHFFFAOYSA-N 0 0 434.543 4.090 50 5 IIBARN CN(C)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000009007682 569496171 /nfs/dbraw/zinc/49/61/71/569496171.db2.gz PRAVMSFPXRPZKR-QORCZRPOSA-N 0 0 440.503 4.137 50 5 IIBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(C)c2[N+](=O)[O-])cs1 ZINC000009022426 569496986 /nfs/dbraw/zinc/49/69/86/569496986.db2.gz KALSOJSZJLFTNA-UHFFFAOYSA-N 0 0 425.466 4.206 50 5 IIBARN O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccccc1[N+](=O)[O-] ZINC000009056745 569499100 /nfs/dbraw/zinc/49/91/00/569499100.db2.gz KKCVSJVTAFAIFQ-UHFFFAOYSA-N 0 0 435.259 4.138 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1Cl ZINC000009088397 569500831 /nfs/dbraw/zinc/50/08/31/569500831.db2.gz ZQCIRMREFLSTAI-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN O=[N+]([O-])c1cccc(-c2nnc(CSc3nnc(C4CC4)n3Cc3ccccc3)o2)c1 ZINC000009120257 569503828 /nfs/dbraw/zinc/50/38/28/569503828.db2.gz HEHLCBRYMNUAFT-UHFFFAOYSA-N 0 0 434.481 4.454 50 5 IIBARN Cc1cc(NC(=O)CSc2nc(-c3cccc([N+](=O)[O-])c3)cn2-c2ccccc2)no1 ZINC000009127761 569505284 /nfs/dbraw/zinc/50/52/84/569505284.db2.gz KCWBCQGGCXIYLM-UHFFFAOYSA-N 0 0 435.465 4.475 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1C[C@@H]1CCCO1 ZINC000009159094 569508598 /nfs/dbraw/zinc/50/85/98/569508598.db2.gz VTMOELVYQOHZTE-HNAYVOBHSA-N 0 0 440.839 4.079 50 5 IIBARN CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000009300996 569520700 /nfs/dbraw/zinc/52/07/00/569520700.db2.gz PNUZXEFYCZXCBH-GOSISDBHSA-N 0 0 444.900 4.412 50 5 IIBARN COc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1C(=O)C(=O)c2cccc(C)c21 ZINC000009433951 569534719 /nfs/dbraw/zinc/53/47/19/569534719.db2.gz XMFFNMBMUUXAQT-UHFFFAOYSA-N 0 0 436.471 4.284 50 5 IIBARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc([N+](=O)[O-])c4)c(=O)c23)s1 ZINC000009462413 569537220 /nfs/dbraw/zinc/53/72/20/569537220.db2.gz SKDLDBCJTAZCMC-UHFFFAOYSA-N 0 0 426.479 4.042 50 5 IIBARN C[C@@H]1CN(C(=O)Cn2cc(SCc3cccc([N+](=O)[O-])c3)c3ccccc32)C[C@@H](C)O1 ZINC000009519551 569544303 /nfs/dbraw/zinc/54/43/03/569544303.db2.gz KICJUBJZCXIFJH-IAGOWNOFSA-N 0 0 439.537 4.478 50 5 IIBARN COc1ccc(CCC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)cc1OC ZINC000009548521 569546499 /nfs/dbraw/zinc/54/64/99/569546499.db2.gz CVNAEUZUZIWESV-UHFFFAOYSA-N 0 0 434.448 4.414 50 5 IIBARN COc1ccc(C(C)=O)cc1COC(=O)[C@@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009613009 569552978 /nfs/dbraw/zinc/55/29/78/569552978.db2.gz UOEMEUHGDFMQSR-LLVKDONJSA-N 0 0 440.374 4.369 50 5 IIBARN Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1 ZINC000009739690 569565083 /nfs/dbraw/zinc/56/50/83/569565083.db2.gz SRYFDBYXRVQKAY-UHFFFAOYSA-N 0 0 438.870 4.478 50 5 IIBARN Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc(Cl)ccc3[N+](=O)[O-])co2)n1 ZINC000009829252 569570025 /nfs/dbraw/zinc/57/00/25/569570025.db2.gz YPZUCGMCTVQUDX-UHFFFAOYSA-N 0 0 447.856 4.120 50 5 IIBARN COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000009829776 569570147 /nfs/dbraw/zinc/57/01/47/569570147.db2.gz HMJKLYUUIGDBPT-UHFFFAOYSA-N 0 0 440.437 4.057 50 5 IIBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNNc3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1 ZINC000038184035 132226377 /nfs/dbraw/zinc/22/63/77/132226377.db2.gz UUKXSXQJBITPPC-KGENOOAVSA-N 0 0 428.448 4.356 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2nc(C)nc(N3CCCCC3)c2c1C ZINC000002924121 132258757 /nfs/dbraw/zinc/25/87/57/132258757.db2.gz AOBLRVCPJIYOJC-UHFFFAOYSA-N 0 0 441.513 4.468 50 5 IIBARN O=C(c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1 ZINC000002970371 132260018 /nfs/dbraw/zinc/26/00/18/132260018.db2.gz FVPWJJNCPPMTFU-UHFFFAOYSA-N 0 0 439.544 4.287 50 5 IIBARN O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009194582 132308268 /nfs/dbraw/zinc/30/82/68/132308268.db2.gz MLGHBDYMBPDSRT-UHFFFAOYSA-N 0 0 444.535 4.141 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-] ZINC000001129900 520902156 /nfs/dbraw/zinc/90/21/56/520902156.db2.gz ISXAJNSKJCNCPK-UHFFFAOYSA-N 0 0 428.514 4.111 50 5 aggregator IIBARN CN(C)[C@@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1Cl ZINC000012749454 522016929 /nfs/dbraw/zinc/01/69/29/522016929.db2.gz RGUAPDRLPLAMLG-QHCPKHFHSA-N 0 0 433.939 4.227 50 5 IIBARN COc1cc(C(=O)N(C)Cc2cnn(C)c2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000024473368 522057912 /nfs/dbraw/zinc/05/79/12/522057912.db2.gz LGKCDAYEUMDQRC-UHFFFAOYSA-N 0 0 430.848 4.055 50 5 IIBARN COc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc43)o2)c(C)cc1[N+](=O)[O-] ZINC000012531480 522669204 /nfs/dbraw/zinc/66/92/04/522669204.db2.gz KRFUQHZASHPQHG-UHFFFAOYSA-N 0 0 439.453 4.174 50 5 IIBARN COc1ccccc1NC(=O)COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000033327494 524597605 /nfs/dbraw/zinc/59/76/05/524597605.db2.gz OTCURKHDKKVPIK-UHFFFAOYSA-N 0 0 446.419 4.338 50 5 IIBARN COc1ccc(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)c([N+](=O)[O-])c1 ZINC000020613879 524662209 /nfs/dbraw/zinc/66/22/09/524662209.db2.gz DAKLRRKCXWNOHJ-UHFFFAOYSA-N 0 0 426.376 4.375 50 5 IIBARN COc1ccc([C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)N2Cc3ccccc3C2=O)cc1 ZINC000020935939 525344826 /nfs/dbraw/zinc/34/48/26/525344826.db2.gz NLITWCBULWWYNN-QFIPXVFZSA-N 0 0 431.448 4.329 50 5 IIBARN C[C@H]1CCCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000016044608 526261982 /nfs/dbraw/zinc/26/19/82/526261982.db2.gz QZQDZJKJPWQGDF-KBXCAEBGSA-N 0 0 438.513 4.030 50 5 IIBARN O=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(=O)[nH]c2ccccc21 ZINC000017209457 526433084 /nfs/dbraw/zinc/43/30/84/526433084.db2.gz XGMOWJCKYIMRCP-HSZRJFAPSA-N 0 0 428.400 4.217 50 5 IIBARN Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cs1 ZINC000012882060 526579820 /nfs/dbraw/zinc/57/98/20/526579820.db2.gz NRRGCXFFYRLMAR-UHFFFAOYSA-N 0 0 429.523 4.395 50 5 IIBARN O=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022906612 526580230 /nfs/dbraw/zinc/58/02/30/526580230.db2.gz FKHHEIPWKMVUPH-JOCHJYFZSA-N 0 0 436.899 4.173 50 5 IIBARN O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000012854951 526585719 /nfs/dbraw/zinc/58/57/19/526585719.db2.gz MSBZIYYFYKHYTH-UGRPMAQISA-N 0 0 428.444 4.351 50 5 IIBARN O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012555105 526900393 /nfs/dbraw/zinc/90/03/93/526900393.db2.gz YKPCOMYEMXMIOY-UHFFFAOYSA-N 0 0 446.891 4.473 50 5 IIBARN Cc1nc(Sc2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])oc1C ZINC000012856072 527024552 /nfs/dbraw/zinc/02/45/52/527024552.db2.gz FQOFFBLBBGHMKZ-UHFFFAOYSA-N 0 0 425.532 4.208 50 5 IIBARN O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000016401333 527221711 /nfs/dbraw/zinc/22/17/11/527221711.db2.gz BUHVMVJJRFEQBI-UHFFFAOYSA-N 0 0 427.810 4.158 50 5 IIBARN O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccccc1[N+](=O)[O-] ZINC000011665565 527309038 /nfs/dbraw/zinc/30/90/38/527309038.db2.gz WYNDFCCIEJFXJH-UHFFFAOYSA-N 0 0 437.419 4.014 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(OC[C@@H]2CCCO2)c1 ZINC000012536964 527359514 /nfs/dbraw/zinc/35/95/14/527359514.db2.gz QFYGWGKKGSYRIZ-FQEVSTJZSA-N 0 0 428.488 4.351 50 5 IIBARN O=c1cc(-c2ccccc2)sc2nnc(Cn3c4ccccc4c(=O)c4ccccc43)n21 ZINC000012376940 527474399 /nfs/dbraw/zinc/47/43/99/527474399.db2.gz PTMLNHSPXDZZTP-UHFFFAOYSA-N 0 0 436.496 4.334 50 5 IIBARN O=C(Nc1nnc(C2CC2)s1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000021292100 527535015 /nfs/dbraw/zinc/53/50/15/527535015.db2.gz BXCMLQYHCVKSEH-UHFFFAOYSA-N 0 0 441.435 4.198 50 5 IIBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000002400407 555776107 /nfs/dbraw/zinc/77/61/07/555776107.db2.gz BEDOYBUOCKCJTA-UHFFFAOYSA-N 0 0 429.480 4.019 50 5 IIBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(F)cc2)cc1 ZINC000002327265 556081583 /nfs/dbraw/zinc/08/15/83/556081583.db2.gz BHBHOBXUOTUUJC-UHFFFAOYSA-N 0 0 428.419 4.366 50 5 IIBARN O=C(c1ccc(N[C@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000032735912 556305638 /nfs/dbraw/zinc/30/56/38/556305638.db2.gz PWDKHMBBDWHUOF-HSZRJFAPSA-N 0 0 431.492 4.463 50 5 IIBARN O=C(CCCNc1ccccc1[N+](=O)[O-])N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000032747560 556316321 /nfs/dbraw/zinc/31/63/21/556316321.db2.gz XKPKXUSNVMONFV-LJQANCHMSA-N 0 0 425.485 4.312 50 5 IIBARN CCOc1cc2c(cc1CNC(=O)Cn1c3ccccc3c(=O)c3ccccc31)O[C@H](C)C2 ZINC000032888440 556511067 /nfs/dbraw/zinc/51/10/67/556511067.db2.gz VEHIQILGEHDJGL-QGZVFWFLSA-N 0 0 442.515 4.193 50 5 IIBARN Cc1ccc2nc3c(cc(C(=O)NC4CCCCC4)c(=N)n3C3CCCCC3)c(=O)n2c1 ZINC000015952826 556569026 /nfs/dbraw/zinc/56/90/26/556569026.db2.gz HFFDKAWMSDSTFB-UHFFFAOYSA-N 0 0 433.556 4.005 50 5 IIBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3c(F)cccc3F)cc2[N+](=O)[O-])C1 ZINC000032910160 556580636 /nfs/dbraw/zinc/58/06/36/556580636.db2.gz KNLBPUXSAGNIMX-OKILXGFUSA-N 0 0 447.438 4.151 50 5 IIBARN COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccccn1 ZINC000100556864 556617453 /nfs/dbraw/zinc/61/74/53/556617453.db2.gz OMXIWDWUCQIVHK-MKMNVTDBSA-N 0 0 448.347 4.162 50 5 IIBARN COc1cc(C(=O)OCC(=O)NC2CCCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013015255 556676011 /nfs/dbraw/zinc/67/60/11/556676011.db2.gz PITKSNQWBKHFOE-UHFFFAOYSA-N 0 0 448.859 4.265 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013757837 556727756 /nfs/dbraw/zinc/72/77/56/556727756.db2.gz ZZNCQVJBBNCZSD-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN O=[N+]([O-])c1cccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn32)c1 ZINC000013758329 556727817 /nfs/dbraw/zinc/72/78/17/556727817.db2.gz AQJOJMRPFNRGSO-UHFFFAOYSA-N 0 0 426.223 4.345 50 5 IIBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCCCC1 ZINC000002658793 556802813 /nfs/dbraw/zinc/80/28/13/556802813.db2.gz HWGOFJFNKBKSCV-UHFFFAOYSA-N 0 0 444.871 4.039 50 5 IIBARN CC1CCN(c2ccc(C(=O)OCC(=O)NC3CCCCCCC3)cc2[N+](=O)[O-])CC1 ZINC000005659763 556851340 /nfs/dbraw/zinc/85/13/40/556851340.db2.gz UTRQRQSGRRXYFB-UHFFFAOYSA-N 0 0 431.533 4.217 50 5 IIBARN CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000097986646 557000374 /nfs/dbraw/zinc/00/03/74/557000374.db2.gz HEFRANZKCVQJQK-POHAHGRESA-N 0 0 436.295 4.080 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)O[C@H](C(=O)N1CCCC1)c1ccccc1 ZINC000011278601 557033098 /nfs/dbraw/zinc/03/30/98/557033098.db2.gz RCQBTWANMXBNSS-SANMLTNESA-N 0 0 440.499 4.062 50 5 IIBARN Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccc([N+](=O)[O-])c3)nc2n1 ZINC000023243647 557123321 /nfs/dbraw/zinc/12/33/21/557123321.db2.gz XZPFJVGBDCNKCP-UHFFFAOYSA-N 0 0 434.481 4.194 50 5 IIBARN COc1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1I ZINC000000672208 557132604 /nfs/dbraw/zinc/13/26/04/557132604.db2.gz ROPHHEOFBPCROF-UHFFFAOYSA-N 0 0 432.601 4.114 50 5 IIBARN CCCn1c(=O)c2ccc(Cl)cc2nc1S[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003370440 557168001 /nfs/dbraw/zinc/16/80/01/557168001.db2.gz YTTVSAIRCOAJJB-GFCCVEGCSA-N 0 0 446.916 4.487 50 5 IIBARN O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000000777963 557173606 /nfs/dbraw/zinc/17/36/06/557173606.db2.gz FLXQCYPMLDYAIY-CQSZACIVSA-N 0 0 447.731 4.008 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C ZINC000000797526 557212851 /nfs/dbraw/zinc/21/28/51/557212851.db2.gz KCHVIXMPUSFWTN-UHFFFAOYSA-N 0 0 446.920 4.028 50 5 IIBARN CC(=O)Nc1cccc(O[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 ZINC000000836686 557279052 /nfs/dbraw/zinc/27/90/52/557279052.db2.gz MGDAISXMRDTJAE-MRXNPFEDSA-N 0 0 446.674 4.058 50 5 IIBARN Nc1ccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-] ZINC000014502600 557338765 /nfs/dbraw/zinc/33/87/65/557338765.db2.gz UIBZEHKOWICLPK-UHFFFAOYSA-N 0 0 427.464 4.019 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102710439 557363850 /nfs/dbraw/zinc/36/38/50/557363850.db2.gz NFJLOKYKERBPCB-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102759730 557384315 /nfs/dbraw/zinc/38/43/15/557384315.db2.gz LCMWRHVBRKMAMK-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc(Cl)cc4)c(O)c23)cc1 ZINC000103530230 557438600 /nfs/dbraw/zinc/43/86/00/557438600.db2.gz XOZOKZRQTDZXOH-FPOVZHCZSA-N 0 0 446.850 4.031 50 5 IIBARN COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000000856230 557830215 /nfs/dbraw/zinc/83/02/15/557830215.db2.gz GUYKIOYRAHHBRK-QFIPXVFZSA-N 0 0 437.477 4.143 50 5 IIBARN COc1ccc2c(c1)c1nc3ccccc3nc1n2CCCN1C(=O)c2ccccc2C1=O ZINC000002363734 562927135 /nfs/dbraw/zinc/92/71/35/562927135.db2.gz CXCXCHJWBDCLQW-UHFFFAOYSA-N 0 0 436.471 4.433 50 5 IIBARN COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000002794001 562930190 /nfs/dbraw/zinc/93/01/90/562930190.db2.gz PBUGEJUAZLOURR-UHFFFAOYSA-N 0 0 446.868 4.342 50 5 IIBARN CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OC(C)C)cc1 ZINC000008687543 562963010 /nfs/dbraw/zinc/96/30/10/562963010.db2.gz XJUXYILCLZMMAU-BKUYFWCQSA-N 0 0 426.469 4.352 50 5 IIBARN COc1cc2c(c(OC)c1[N+](=O)[O-])C=C[C@@]1(O2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C ZINC000008926022 562966155 /nfs/dbraw/zinc/96/61/55/562966155.db2.gz NJDDGUXRBZSIHN-NRFANRHFSA-N 0 0 427.413 4.050 50 5 IIBARN C[C@@H](C(=O)OC1CCCCC1)n1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O ZINC000000951893 568645156 /nfs/dbraw/zinc/64/51/56/568645156.db2.gz UVHGQZTUFVUVLX-ZDUSSCGKSA-N 0 0 427.482 4.470 50 5 IIBARN COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1 ZINC000001040498 568652799 /nfs/dbraw/zinc/65/27/99/568652799.db2.gz WSCPNCCVKNTLTH-UHFFFAOYSA-N 0 0 447.476 4.221 50 5 IIBARN Cc1nc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1I ZINC000001065005 568655444 /nfs/dbraw/zinc/65/54/44/568655444.db2.gz IWVHLJQCURLZGP-UHFFFAOYSA-N 0 0 449.204 4.415 50 5 IIBARN Cc1cc(OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)ccc1[N+](=O)[O-] ZINC000001102481 568660289 /nfs/dbraw/zinc/66/02/89/568660289.db2.gz KJPAJHALJNIJHR-UHFFFAOYSA-N 0 0 432.498 4.426 50 5 IIBARN CCC(=O)c1ccc(OC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001136281 568661900 /nfs/dbraw/zinc/66/19/00/568661900.db2.gz YTZGQFJFQSVHPQ-UHFFFAOYSA-N 0 0 439.445 4.240 50 5 IIBARN Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000001180685 568735854 /nfs/dbraw/zinc/73/58/54/568735854.db2.gz IXOAWWZPWCIILO-UHFFFAOYSA-N 0 0 446.492 4.072 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(F)cc3)cc12 ZINC000025576089 568736194 /nfs/dbraw/zinc/73/61/94/568736194.db2.gz SSIDOVLCFBXGAC-UHFFFAOYSA-N 0 0 433.395 4.456 50 5 IIBARN COc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)c([N+](=O)[O-])c1 ZINC000034897763 568739180 /nfs/dbraw/zinc/73/91/80/568739180.db2.gz NMZZMVONAOXGMS-UHFFFAOYSA-N 0 0 435.462 4.068 50 5 IIBARN O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1cccc([N+](=O)[O-])c1 ZINC000003307412 568745833 /nfs/dbraw/zinc/74/58/33/568745833.db2.gz MSTFXOLIKKXTPD-UHFFFAOYSA-N 0 0 431.783 4.041 50 5 IIBARN Cc1ccc(-c2c3c(c4c(-c5cccnc5)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)cc1 ZINC000001421386 568793144 /nfs/dbraw/zinc/79/31/44/568793144.db2.gz ANDOIDOKHFLUHL-UHFFFAOYSA-N 0 0 447.498 4.076 50 5 IIBARN Cc1ccc(S(=O)(=O)Oc2ccc(C=C3SC(=S)NC3=O)cc2)cc1[N+](=O)[O-] ZINC000015769607 568821961 /nfs/dbraw/zinc/82/19/61/568821961.db2.gz BFLJEMKBADOWRE-NVNXTCNLSA-N 0 0 436.492 4.000 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000016134021 568871504 /nfs/dbraw/zinc/87/15/04/568871504.db2.gz FXRKALUPBVTLJQ-WGPCWMBMSA-N 0 0 435.480 4.394 50 5 IIBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCOC(C)C)C3=O ZINC000001879637 568917393 /nfs/dbraw/zinc/91/73/93/568917393.db2.gz UJZYOUOQQNOBQJ-OAQYLSRUSA-N 0 0 436.464 4.370 50 5 IIBARN CCCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000016667484 568931570 /nfs/dbraw/zinc/93/15/70/568931570.db2.gz RRXKGMVDYKZPHA-UHFFFAOYSA-N 0 0 437.474 4.143 50 5 IIBARN COc1ccc(N(Cc2ccc(F)cc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036247245 568982092 /nfs/dbraw/zinc/98/20/92/568982092.db2.gz FAERRZUOUGLPSJ-UHFFFAOYSA-N 0 0 434.420 4.277 50 5 IIBARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000006924653 569109395 /nfs/dbraw/zinc/10/93/95/569109395.db2.gz CRMOTTVEFKQSPM-BBITVKMKSA-N 0 0 426.428 4.000 50 5 IIBARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000238900291 569137755 /nfs/dbraw/zinc/13/77/55/569137755.db2.gz IOVYATFMQVVEGT-FKBYEOEOSA-N 0 0 447.422 4.093 50 5 IIBARN COc1ccc(C(=O)NCc2ccccc2-c2ccc(Cn3cccn3)cc2)cc1[N+](=O)[O-] ZINC000065564880 569139210 /nfs/dbraw/zinc/13/92/10/569139210.db2.gz YPWJWEIJSKLCPY-UHFFFAOYSA-N 0 0 442.475 4.445 50 5 IIBARN Cc1cc(F)ccc1N1CCC[C@@H](Nc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])C1 ZINC000170629995 569148890 /nfs/dbraw/zinc/14/88/90/569148890.db2.gz TUQATBQAVAJUIS-CQSZACIVSA-N 0 0 443.447 4.120 50 5 IIBARN COc1ccc(-c2nc(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n[nH]2)cc1 ZINC000009882962 569149925 /nfs/dbraw/zinc/14/99/25/569149925.db2.gz QAHGNIAHQPNIHV-SNVBAGLBSA-N 0 0 433.877 4.161 50 5 IIBARN Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000010218499 569153504 /nfs/dbraw/zinc/15/35/04/569153504.db2.gz NVWMRHAALVPUBP-UHFFFAOYSA-N 0 0 445.522 4.219 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000017112649 569174049 /nfs/dbraw/zinc/17/40/49/569174049.db2.gz NIYHWFXNKHYQTN-WPWBMXPQSA-N 0 0 445.450 4.110 50 5 IIBARN CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002096045 569179142 /nfs/dbraw/zinc/17/91/42/569179142.db2.gz CZCAOHXIBNDALU-SFHVURJKSA-N 0 0 441.480 4.472 50 5 biogenic IIBARN Cc1cc(Oc2cc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)ccc1Cl ZINC000002113146 569181963 /nfs/dbraw/zinc/18/19/63/569181963.db2.gz ZICFHENPLRQYND-UHFFFAOYSA-N 0 0 431.792 4.092 50 5 IIBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C ZINC000007614263 569192707 /nfs/dbraw/zinc/19/27/07/569192707.db2.gz ULOIMQMMQMGKSF-GOSISDBHSA-N 0 0 425.485 4.149 50 5 IIBARN Cc1nc2c3c4c(sc3n3c(SCC(=O)c5ccccc5)nnc3n2n1)CCCC4 ZINC000002231952 569210711 /nfs/dbraw/zinc/21/07/11/569210711.db2.gz HIPVTWOLIAIGAJ-UHFFFAOYSA-N 0 0 434.550 4.149 50 5 IIBARN Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)c1 ZINC000002252849 569215012 /nfs/dbraw/zinc/21/50/12/569215012.db2.gz PURRNVFZEGQYEK-KRWDZBQOSA-N 0 0 425.492 4.079 50 5 IIBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000027521863 569224724 /nfs/dbraw/zinc/22/47/24/569224724.db2.gz SNDDXPLUGSDRLZ-STZFKDTASA-N 0 0 446.419 4.221 50 5 IIBARN Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1c(C)[nH][nH]c1=O ZINC000008916474 569292230 /nfs/dbraw/zinc/29/22/30/569292230.db2.gz MLIUIYQLCHGYAC-UHFFFAOYSA-N 0 0 429.820 4.163 50 5 IIBARN Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCc2nc3ccccc3c3ccccc23)cc1 ZINC000009127268 569293976 /nfs/dbraw/zinc/29/39/76/569293976.db2.gz NIIDDOCKNGOOKA-CCEZHUSRSA-N 0 0 446.528 4.330 50 5 IIBARN O=C1N/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1 ZINC000009260521 569294845 /nfs/dbraw/zinc/29/48/45/569294845.db2.gz PFVZMINQFKQMMZ-FYJGNVAPSA-N 0 0 447.422 4.406 50 5 IIBARN COc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(OC)cc3)c2Cl)cc1 ZINC000019630660 569323986 /nfs/dbraw/zinc/32/39/86/569323986.db2.gz AALQLFDOKNUSQX-UHFFFAOYSA-N 0 0 439.859 4.498 50 5 IIBARN O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020355529 569361376 /nfs/dbraw/zinc/36/13/76/569361376.db2.gz IQJRGWRABDFFIY-UHFFFAOYSA-N 0 0 431.461 4.116 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2ccc(NCCCCn3ccnc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000095460551 569369654 /nfs/dbraw/zinc/36/96/54/569369654.db2.gz HGVNXDFHAUEKIC-UHFFFAOYSA-N 0 0 443.529 4.101 50 5 IIBARN Cc1cc(O)ccc1N1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O ZINC000095470763 569371717 /nfs/dbraw/zinc/37/17/17/569371717.db2.gz GTFLREKEVBVWBP-UHFFFAOYSA-N 0 0 427.210 4.325 50 5 IIBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000095470828 569371861 /nfs/dbraw/zinc/37/18/61/569371861.db2.gz ARXVJDNNEUOZBV-UHFFFAOYSA-N 0 0 442.181 4.219 50 5 IIBARN CCC1(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)CCN(C(=O)c2ccccc2)CC1 ZINC000096004469 569379224 /nfs/dbraw/zinc/37/92/24/569379224.db2.gz SVWUSWBFKDTLQN-UHFFFAOYSA-N 0 0 437.540 4.366 50 5 IIBARN COC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)c1sc(-c2ccc(F)c(F)c2)nc1C ZINC000096011134 569379801 /nfs/dbraw/zinc/37/98/01/569379801.db2.gz DROWVLAAXGCVBM-UHFFFAOYSA-N 0 0 433.392 4.344 50 5 IIBARN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000002477809 569404648 /nfs/dbraw/zinc/40/46/48/569404648.db2.gz YNHRGZKBJYFDFX-INIZCTEOSA-N 0 0 448.444 4.059 50 5 IIBARN CCOC(=O)c1c2c(sc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C)C[C@H](C)CC2 ZINC000002601681 569410127 /nfs/dbraw/zinc/41/01/27/569410127.db2.gz ZZDGFKGRTXRORL-GFCCVEGCSA-N 0 0 448.545 4.190 50 5 IIBARN O=c1c2c3c(sc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1)CCCC3 ZINC000002689113 569416688 /nfs/dbraw/zinc/41/66/88/569416688.db2.gz UYPFKHLQNDZYKJ-UHFFFAOYSA-N 0 0 433.489 4.049 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1 ZINC000230013242 569417428 /nfs/dbraw/zinc/41/74/28/569417428.db2.gz PKIPREABKFBABA-YTFSRNRJSA-N 0 0 443.459 4.263 50 5 IIBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(Cl)cc2Cl)cc1 ZINC000002711865 569417580 /nfs/dbraw/zinc/41/75/80/569417580.db2.gz RBEKRZSIOINBTM-UHFFFAOYSA-N 0 0 446.337 4.195 50 5 IIBARN CCc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000002763629 569420492 /nfs/dbraw/zinc/42/04/92/569420492.db2.gz JYVUAVUEMCRBKD-UHFFFAOYSA-N 0 0 429.274 4.417 50 5 IIBARN Cc1cccc(C)c1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000002762528 569420535 /nfs/dbraw/zinc/42/05/35/569420535.db2.gz FHUNCJVGVKURKT-UHFFFAOYSA-N 0 0 429.274 4.471 50 5 IIBARN CCc1c(C)sc2ncn3nc(-c4ccc(Cn5nc(C)c([N+](=O)[O-])c5C)o4)nc3c12 ZINC000002790280 569421793 /nfs/dbraw/zinc/42/17/93/569421793.db2.gz DHBFERPIVVBDCM-UHFFFAOYSA-N 0 0 437.485 4.240 50 5 IIBARN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 ZINC000002826438 569423045 /nfs/dbraw/zinc/42/30/45/569423045.db2.gz XPMYAGADOKXIKO-UHFFFAOYSA-N 0 0 436.464 4.401 50 5 IIBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1 ZINC000002844396 569423257 /nfs/dbraw/zinc/42/32/57/569423257.db2.gz WGYPODKXBQWQBZ-UHFFFAOYSA-N 0 0 425.462 4.067 50 5 IIBARN CN(C(=O)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)C1CCCCC1 ZINC000003020559 569435937 /nfs/dbraw/zinc/43/59/37/569435937.db2.gz YRPLKHAVVDCUPP-UHFFFAOYSA-N 0 0 436.917 4.486 50 5 IIBARN C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(S(=O)(=O)c3cccc(Cl)c3)c([N+](=O)[O-])c2)C1 ZINC000003020635 569435968 /nfs/dbraw/zinc/43/59/68/569435968.db2.gz HPZSWYFIVYCXIY-ZIAGYGMSSA-N 0 0 436.917 4.199 50 5 IIBARN CCOC(=O)[C@@H](CC(C)C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033038 569437846 /nfs/dbraw/zinc/43/78/46/569437846.db2.gz ZBZQENVNCZVODA-OAQYLSRUSA-N 0 0 448.541 4.072 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000029919582 569439383 /nfs/dbraw/zinc/43/93/83/569439383.db2.gz SEXTYJHHTQRUAB-UHFFFAOYSA-N 0 0 445.950 4.153 50 5 IIBARN COc1ccc(Br)cc1/C=C1\N=C(c2ccc(Cl)c([N+](=O)[O-])c2)OC1=O ZINC000003087568 569439898 /nfs/dbraw/zinc/43/98/98/569439898.db2.gz AAMXLPJEYHGKHC-QPEQYQDCSA-N 0 0 437.633 4.364 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2ccc(NCCc3cccc(O)c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058026341 569445477 /nfs/dbraw/zinc/44/54/77/569445477.db2.gz CJNZOFJJXXACIT-UHFFFAOYSA-N 0 0 441.509 4.373 50 5 IIBARN Cc1cc(NC(=O)COC(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)no1 ZINC000003363514 569448037 /nfs/dbraw/zinc/44/80/37/569448037.db2.gz LOWKVDWXMHBVEU-UHFFFAOYSA-N 0 0 427.438 4.146 50 5 IIBARN O=C(C[C@@H]1Sc2ccccc2NC1=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003376636 569448679 /nfs/dbraw/zinc/44/86/79/569448679.db2.gz IAMXTGRWHNWQGL-FQEVSTJZSA-N 0 0 431.469 4.493 50 5 IIBARN O=C(Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000058163184 569449381 /nfs/dbraw/zinc/44/93/81/569449381.db2.gz DYELINJIMAWAPR-UHFFFAOYSA-N 0 0 441.241 4.257 50 5 IIBARN O=C(CCNc1ccccc1[N+](=O)[O-])NCc1cccc(NC(=O)Nc2ccccc2)c1 ZINC000058230172 569450817 /nfs/dbraw/zinc/45/08/17/569450817.db2.gz KZIRXVGMWGSXJD-UHFFFAOYSA-N 0 0 433.468 4.357 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(NCc2ccccc2)s1 ZINC000003490797 569452537 /nfs/dbraw/zinc/45/25/37/569452537.db2.gz NETWEDPRYLWAPH-GFCCVEGCSA-N 0 0 445.526 4.186 50 5 IIBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cccc(-n2cc(Br)cn2)c1 ZINC000058441939 569454879 /nfs/dbraw/zinc/45/48/79/569454879.db2.gz PIYOHKAZVQXNIF-CYBMUJFWSA-N 0 0 429.274 4.376 50 5 IIBARN CCCCc1nc2ccccc2n2c(-c3cccc(C)c3)c3c(c12)n(C)c(=O)n(C)c3=O ZINC000003644477 569455549 /nfs/dbraw/zinc/45/55/49/569455549.db2.gz VFHZZKZVXXBWCC-UHFFFAOYSA-N 0 0 426.520 4.356 50 5 IIBARN O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000003877982 569456795 /nfs/dbraw/zinc/45/67/95/569456795.db2.gz LLJTUFQKFRJZJA-AWEZNQCLSA-N 0 0 433.635 4.041 50 5 IIBARN Cc1oc2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2c1C(=O)OC(C)C ZINC000004149963 569460517 /nfs/dbraw/zinc/46/05/17/569460517.db2.gz ZIEVOCOFYKYYRY-UHFFFAOYSA-N 0 0 432.454 4.324 50 5 IIBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNS(=O)(=O)c1ccc2ccccc2c1 ZINC000008647890 569469585 /nfs/dbraw/zinc/46/95/85/569469585.db2.gz INQSJOYIPOCWSG-UHFFFAOYSA-N 0 0 439.415 4.157 50 5 IIBARN O=C1OC(c2ccccc2)=NC1(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000008691817 569470023 /nfs/dbraw/zinc/47/00/23/569470023.db2.gz XYVFOXIHBXDHKZ-UHFFFAOYSA-N 0 0 431.404 4.031 50 5 IIBARN C[C@H](OC(=O)COc1cccc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008824540 569477192 /nfs/dbraw/zinc/47/71/92/569477192.db2.gz RMBIDQJJWQVZGK-ZDUSSCGKSA-N 0 0 428.828 4.351 50 5 IIBARN Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000008846021 569479015 /nfs/dbraw/zinc/47/90/15/569479015.db2.gz AXRSFCRNXGMXOK-FQEVSTJZSA-N 0 0 431.379 4.294 50 5 IIBARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc([N+](=O)[O-])ccc4F)c(=O)c23)s1 ZINC000008862072 569480080 /nfs/dbraw/zinc/48/00/80/569480080.db2.gz TYJKNHVCMFILQN-UHFFFAOYSA-N 0 0 444.469 4.181 50 5 IIBARN CCOC(=O)c1cccc(-n2cc(OC(C)=O)c3c4nc5ccccc5n4c(C)nc32)c1 ZINC000008871223 569480774 /nfs/dbraw/zinc/48/07/74/569480774.db2.gz ASIMPVXRDRCWQS-UHFFFAOYSA-N 0 0 428.448 4.237 50 5 IIBARN CCC(=O)Oc1cn(-c2ccc3c(c2)OCCO3)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871231 569480777 /nfs/dbraw/zinc/48/07/77/569480777.db2.gz JUYLGPBJPJZJTN-UHFFFAOYSA-N 0 0 442.475 4.475 50 5 IIBARN CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](C)c1cc(C)sc1C ZINC000040080864 569486607 /nfs/dbraw/zinc/48/66/07/569486607.db2.gz URCDOXDJPDWNEX-UGSOOPFHSA-N 0 0 435.571 4.002 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000008921930 569486881 /nfs/dbraw/zinc/48/68/81/569486881.db2.gz DWTYOVHXWABLLL-HSZRJFAPSA-N 0 0 436.851 4.256 50 5 IIBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)cc1C ZINC000008997433 569495909 /nfs/dbraw/zinc/49/59/09/569495909.db2.gz KVYBYIFQRASPDM-LJQANCHMSA-N 0 0 439.519 4.388 50 5 IIBARN Cn1c2ccccc2c(=O)c(-c2ccc3c(c2)OCO3)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009009706 569496464 /nfs/dbraw/zinc/49/64/64/569496464.db2.gz GKMXYHLQOQMIKM-UHFFFAOYSA-N 0 0 443.415 4.095 50 5 IIBARN Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009016009 569496799 /nfs/dbraw/zinc/49/67/99/569496799.db2.gz DFSSAJZMMZWLGA-OAQYLSRUSA-N 0 0 427.416 4.463 50 5 IIBARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1 ZINC000009119619 569503580 /nfs/dbraw/zinc/50/35/80/569503580.db2.gz RXTGLDWVAYMWEP-OAQYLSRUSA-N 0 0 446.463 4.064 50 5 IIBARN COc1cc(NC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)cc1Cl ZINC000009128240 569505394 /nfs/dbraw/zinc/50/53/94/569505394.db2.gz GEBPPLHBEWQUFU-UHFFFAOYSA-N 0 0 433.770 4.335 50 5 IIBARN Cc1ccc(C(=O)N(Cc2ccco2)S(=O)(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000009144705 569507303 /nfs/dbraw/zinc/50/73/03/569507303.db2.gz VQSRGXRQZHCBRS-UHFFFAOYSA-N 0 0 434.857 4.181 50 5 IIBARN Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009209802 569511577 /nfs/dbraw/zinc/51/15/77/569511577.db2.gz DSTWPPIUPOZLAE-FQEVSTJZSA-N 0 0 431.379 4.294 50 5 IIBARN Cc1c(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000009356134 569525468 /nfs/dbraw/zinc/52/54/68/569525468.db2.gz APPMFPQHBQZUNY-LLVKDONJSA-N 0 0 446.312 4.003 50 5 IIBARN CCCc1nc2sc3c4nnc(SCC(=O)OCC)n4cnc3c2c2c1CCCC2 ZINC000009461325 569537034 /nfs/dbraw/zinc/53/70/34/569537034.db2.gz JPYZMJWCXLIVMU-UHFFFAOYSA-N 0 0 441.582 4.374 50 5 IIBARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc([N+](=O)[O-])cc4)c(=O)c23)s1 ZINC000009465320 569537938 /nfs/dbraw/zinc/53/79/38/569537938.db2.gz HYHXGHWQFZKAJW-UHFFFAOYSA-N 0 0 426.479 4.042 50 5 IIBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N[C@@H](C)C(C)C ZINC000009493854 569540831 /nfs/dbraw/zinc/54/08/31/569540831.db2.gz VEMNHNNTWRYCLD-AWEZNQCLSA-N 0 0 428.514 4.195 50 5 IIBARN CC(=O)Nc1cccc(Nc2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])c1 ZINC000009509045 569542454 /nfs/dbraw/zinc/54/24/54/569542454.db2.gz VBAHFBVAFLABGE-UHFFFAOYSA-N 0 0 446.529 4.154 50 5 IIBARN Cc1ccc(NC(=O)Cc2sc(-c3ccc(Br)cc3)nc2O)c([N+](=O)[O-])c1 ZINC000009509467 569542584 /nfs/dbraw/zinc/54/25/84/569542584.db2.gz BBTVPTKGWWGIGI-OAHLLOKOSA-N 0 0 448.298 4.083 50 5 IIBARN COc1cccc(C2=NN(C(C)=O)[C@@H](c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)O2)c1 ZINC000009529696 569544939 /nfs/dbraw/zinc/54/49/39/569544939.db2.gz HGLVHZPUNGWSAP-JOCHJYFZSA-N 0 0 434.408 4.030 50 5 IIBARN O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc21)Nc1cccc([N+](=O)[O-])c1 ZINC000009540643 569545865 /nfs/dbraw/zinc/54/58/65/569545865.db2.gz LWPJQWQPHVJLFP-UHFFFAOYSA-N 0 0 428.404 4.001 50 5 IIBARN CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000009552381 569546727 /nfs/dbraw/zinc/54/67/27/569546727.db2.gz AILIKIATABHSDP-BCRSCGJKSA-N 0 0 448.859 4.239 50 5 IIBARN COc1cc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c([N+](=O)[O-])cc1OC ZINC000009569530 569547625 /nfs/dbraw/zinc/54/76/25/569547625.db2.gz VVNFLSMOHHEGNR-UHFFFAOYSA-N 0 0 447.900 4.361 50 5 IIBARN Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)[C@H](c3ccco3)C2)cc1 ZINC000009662471 569557160 /nfs/dbraw/zinc/55/71/60/569557160.db2.gz FACKLYHEXPSNDZ-INIZCTEOSA-N 0 0 439.449 4.092 50 5 IIBARN C[C@H](OC(=O)c1cc(Br)ccc1O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009797866 569568487 /nfs/dbraw/zinc/56/84/87/569568487.db2.gz LKUGKLVKPRXEBU-VIFPVBQESA-N 0 0 434.202 4.031 50 5 IIBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCSc2cc(Cl)ccc2Cl)C1=O ZINC000009872883 569572526 /nfs/dbraw/zinc/57/25/26/569572526.db2.gz OQJUETIVAAKCMO-GOSISDBHSA-N 0 0 440.308 4.461 50 5 IIBARN COC(=O)c1[nH]c(CNc2cc([N+](=O)[O-])ccc2Nc2ccccc2)c(C(=O)OC)c1C ZINC000010037067 569577427 /nfs/dbraw/zinc/57/74/27/569577427.db2.gz GBEYNHKACMCRRW-UHFFFAOYSA-N 0 0 438.440 4.160 50 5 IIBARN O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1 ZINC000006143785 193883039 /nfs/dbraw/zinc/88/30/39/193883039.db2.gz RVELZYVEUJOKSH-UHFFFAOYSA-N 0 0 425.404 4.315 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 ZINC000006232835 193892931 /nfs/dbraw/zinc/89/29/31/193892931.db2.gz VQEXFTFKOMACFK-ZQFKLAOWSA-N 0 0 440.455 4.174 50 5 IIBARN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000003044912 132260911 /nfs/dbraw/zinc/26/09/11/132260911.db2.gz DJRYTRIRYDOGSE-UHFFFAOYSA-N 0 0 431.282 4.476 50 5 IIBARN Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)c1 ZINC000008816633 132294834 /nfs/dbraw/zinc/29/48/34/132294834.db2.gz ARIYZHPTSIVDAS-UHFFFAOYSA-N 0 0 430.508 4.478 50 5 IIBARN O=C(CSc1cc(Cl)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009220715 132309466 /nfs/dbraw/zinc/30/94/66/132309466.db2.gz ZTGXJZFBQZNAMN-UHFFFAOYSA-N 0 0 426.325 4.343 50 5 IIBARN COc1ccccc1Nc1nc(N2CCC(Cc3ccccc3)CC2)nc(N)c1[N+](=O)[O-] ZINC000009313265 132313638 /nfs/dbraw/zinc/31/36/38/132313638.db2.gz PQAPRLFDWIFPGA-UHFFFAOYSA-N 0 0 434.500 4.178 50 5 IIBARN O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009601730 132323051 /nfs/dbraw/zinc/32/30/51/132323051.db2.gz VTUQEOACXMWJDA-UHFFFAOYSA-N 0 0 430.508 4.212 50 5 IIBARN CC(=O)c1ccc(NS(=O)(=O)c2cc(C=Cc3onc(C)c3[N+](=O)[O-])ccc2C)cc1 ZINC000021112534 518386096 /nfs/dbraw/zinc/38/60/96/518386096.db2.gz TWMCUMQVBSSVON-IZZDOVSWSA-N 0 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COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc([N+](=O)[O-])s3)sc2c1 ZINC000021661101 525657336 /nfs/dbraw/zinc/65/73/36/525657336.db2.gz BTUSVAZHCNHIQB-LLVKDONJSA-N 0 0 441.494 4.243 50 5 IIBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2cccs2)nc1NCc1cccs1 ZINC000012342315 526715506 /nfs/dbraw/zinc/71/55/06/526715506.db2.gz ZZRFIHFXOSSVJE-UHFFFAOYSA-N 0 0 440.510 4.222 50 5 IIBARN O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000035828090 526832582 /nfs/dbraw/zinc/83/25/82/526832582.db2.gz LXLYGQMNQNVYNM-NCAYHCJHSA-N 0 0 443.459 4.096 50 5 IIBARN O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000016385222 526954741 /nfs/dbraw/zinc/95/47/41/526954741.db2.gz UMLGDCZDRAKHRU-UHFFFAOYSA-N 0 0 444.702 4.283 50 5 IIBARN O=C(COc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000021336365 526976085 /nfs/dbraw/zinc/97/60/85/526976085.db2.gz ZVCGICJFGYACFF-UHFFFAOYSA-N 0 0 446.868 4.099 50 5 IIBARN O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000012741645 527461768 /nfs/dbraw/zinc/46/17/68/527461768.db2.gz PAOKRMHFVZAYBK-CQSZACIVSA-N 0 0 448.866 4.127 50 5 IIBARN O=C(/C=C/c1ccccc1[N+](=O)[O-])OCc1cc(=O)oc2cc(Br)ccc12 ZINC000035681595 527636535 /nfs/dbraw/zinc/63/65/35/527636535.db2.gz KMSLXHIZKSHIGF-VMPITWQZSA-N 0 0 430.210 4.220 50 5 IIBARN COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)COc1c(C)cc(Br)cc1C ZINC000000955067 555590087 /nfs/dbraw/zinc/59/00/87/555590087.db2.gz WUECRLPAWHMRPC-VOTSOKGWSA-N 0 0 436.258 4.306 50 5 IIBARN COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])cc1OC(F)F ZINC000010546923 555877545 /nfs/dbraw/zinc/87/75/45/555877545.db2.gz DJNMEBFTVDYJRU-GFCCVEGCSA-N 0 0 446.410 4.101 50 5 IIBARN O=C1c2ccc(-n3c(=O)c4ccccc4c4ccccc4c3=O)cc2C(=O)N1c1ccccc1 ZINC000009720837 556307609 /nfs/dbraw/zinc/30/76/09/556307609.db2.gz BAXWFFCVIMWBJZ-UHFFFAOYSA-N 0 0 444.446 4.305 50 5 IIBARN O=C(CCCNc1ccccc1[N+](=O)[O-])N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000032747561 556316305 /nfs/dbraw/zinc/31/63/05/556316305.db2.gz XKPKXUSNVMONFV-IBGZPJMESA-N 0 0 425.485 4.312 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000013593312 556531305 /nfs/dbraw/zinc/53/13/05/556531305.db2.gz NHQIVFXMURBVAS-RZTXVSJASA-N 0 0 445.450 4.110 50 5 IIBARN COc1cc(NC(=O)COc2ccc3c4ccccc4c(=O)oc3c2C)cc(OC)c1OC ZINC000013627827 556537771 /nfs/dbraw/zinc/53/77/71/556537771.db2.gz KZPWDXNNMYXYRH-UHFFFAOYSA-N 0 0 449.459 4.298 50 5 IIBARN O=C(c1ccc(N2CCC[C@H]2c2nc3ccccc3s2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000033010910 556659166 /nfs/dbraw/zinc/65/91/66/556659166.db2.gz YVYHPLPKKAUSJS-SFHVURJKSA-N 0 0 438.509 4.018 50 5 IIBARN Cn1c2ccc(Br)cc2s/c1=N/C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100809000 556675839 /nfs/dbraw/zinc/67/58/39/556675839.db2.gz RSRNTYZYTVBAHS-OBGWFSINSA-N 0 0 426.679 4.305 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013571320 556697942 /nfs/dbraw/zinc/69/79/42/556697942.db2.gz MDHZDXJPBFYMLT-AYPBNUJASA-N 0 0 433.489 4.032 50 5 IIBARN CCn1c(=O)c2cc(I)ccc2nc1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000013597028 556700773 /nfs/dbraw/zinc/70/07/73/556700773.db2.gz SZENDKQKGMQIDD-BJMVGYQFSA-N 0 0 447.232 4.100 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000013749026 556724503 /nfs/dbraw/zinc/72/45/03/556724503.db2.gz ARBNQJAWRMSWEV-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000013845216 556744960 /nfs/dbraw/zinc/74/49/60/556744960.db2.gz QHBXMNOTOVPRHP-NSHDSACASA-N 0 0 446.312 4.003 50 5 IIBARN CCOc1ccc(/C=C\C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000096447762 556814417 /nfs/dbraw/zinc/81/44/17/556814417.db2.gz AILIKIATABHSDP-HKBVPSITSA-N 0 0 448.859 4.239 50 5 IIBARN NC(=S)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033246239 556889583 /nfs/dbraw/zinc/88/95/83/556889583.db2.gz MWRKTQNPVMHMCZ-PYRJCGHNSA-N 0 0 437.481 4.343 50 5 IIBARN CC(C)Cc1ccc(C(=O)C2CCN(Cn3c(=O)oc4ccc([N+](=O)[O-])cc43)CC2)cc1 ZINC000048289258 557054417 /nfs/dbraw/zinc/05/44/17/557054417.db2.gz FJTAQTLWDGSEJY-UHFFFAOYSA-N 0 0 437.496 4.254 50 5 IIBARN COc1cc(OC)cc(-c2nc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)n[nH]2)c1 ZINC000098086616 557123255 /nfs/dbraw/zinc/12/32/55/557123255.db2.gz GNXFLIACQNOMMV-UHFFFAOYSA-N 0 0 434.861 4.026 50 5 IIBARN O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000100971990 557208857 /nfs/dbraw/zinc/20/88/57/557208857.db2.gz YUXFRWDIODLSSG-OAQYLSRUSA-N 0 0 438.447 4.495 50 5 IIBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1SCc1nnnn1-c1ccccc1 ZINC000014161781 557312612 /nfs/dbraw/zinc/31/26/12/557312612.db2.gz GCIPAFIICJMCIX-UHFFFAOYSA-N 0 0 447.476 4.220 50 5 IIBARN COc1ccc(OC)c(-c2c[nH]c(-c3ccc(CNC(=O)c4ccc([N+](=O)[O-])o4)cc3)n2)c1 ZINC000023455445 557362443 /nfs/dbraw/zinc/36/24/43/557362443.db2.gz CQFXSNIVSONLHZ-UHFFFAOYSA-N 0 0 448.435 4.192 50 5 IIBARN O=[N+]([O-])c1cccc(C2=N[C@@H](C(Cl)(Cl)Cl)N=C(C(Cl)(Cl)Cl)N2)c1 ZINC000019321563 557372212 /nfs/dbraw/zinc/37/22/12/557372212.db2.gz CDLKVEIQEXAFAS-MRVPVSSYSA-N 0 0 438.913 4.410 50 5 IIBARN COc1cccc(CCNc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])c1 ZINC000102784249 557387794 /nfs/dbraw/zinc/38/77/94/557387794.db2.gz SRLNWLSQQJFVEU-CWFSZBLJSA-N 0 0 437.496 4.184 50 5 IIBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(Cl)c4)c(O)c23)cc1 ZINC000103528951 557438683 /nfs/dbraw/zinc/43/86/83/557438683.db2.gz NHDGFTKGJFLBOM-TZIWHRDSSA-N 0 0 446.850 4.031 50 5 IIBARN O=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N1CCCCCC1 ZINC000000845318 557452858 /nfs/dbraw/zinc/45/28/58/557452858.db2.gz WIPKOJFJCNOQLA-UHFFFAOYSA-N 0 0 433.390 4.340 50 5 IIBARN O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000014861860 557507319 /nfs/dbraw/zinc/50/73/19/557507319.db2.gz OWYSRVDPHHWFHF-UHFFFAOYSA-N 0 0 443.463 4.227 50 5 IIBARN Cn1cc([C@H](CC(=O)NCCc2ccccn2)c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000106798211 557532706 /nfs/dbraw/zinc/53/27/06/557532706.db2.gz ZVDPWDZCEWRGGX-JOCHJYFZSA-N 0 0 428.492 4.362 50 5 IIBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl ZINC000000854557 557830210 /nfs/dbraw/zinc/83/02/10/557830210.db2.gz PDYMQNRBMOXZRL-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc42)CC3)cc1 ZINC000000855052 557830226 /nfs/dbraw/zinc/83/02/26/557830226.db2.gz SRHINPIQIJIASR-NRFANRHFSA-N 0 0 426.519 4.283 50 5 IIBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1[N+](=O)[O-] ZINC000000853634 557830615 /nfs/dbraw/zinc/83/06/15/557830615.db2.gz FPTBUOVWWMMFSL-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN CCOP(=O)(OCC)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002334061 562926984 /nfs/dbraw/zinc/92/69/84/562926984.db2.gz WEPBQRMTZISEFA-LBPRGKRZSA-N 0 0 433.612 4.287 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1 ZINC000001050756 562920164 /nfs/dbraw/zinc/92/01/64/562920164.db2.gz WYZYZLMUGRMLAG-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002090782 562925754 /nfs/dbraw/zinc/92/57/54/562925754.db2.gz VELHMBMEVMTWAM-UHFFFAOYSA-N 0 0 443.419 4.286 50 5 aggregator IIBARN COCCCn1c2nc3ccccc3nc2c2c1ncn(Cc1ccc(Cl)cc1)c2=O ZINC000002247166 562926553 /nfs/dbraw/zinc/92/65/53/562926553.db2.gz IKLKSTLNLYYCEX-UHFFFAOYSA-N 0 0 433.899 4.033 50 5 IIBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002426279 562927616 /nfs/dbraw/zinc/92/76/16/562927616.db2.gz NETYMZONABXBPA-AWEZNQCLSA-N 0 0 441.491 4.334 50 5 aggregator IIBARN CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1 ZINC000008590935 562951929 /nfs/dbraw/zinc/95/19/29/562951929.db2.gz HTVQJHUZCUMWNI-UHFFFAOYSA-N 0 0 432.845 4.232 50 5 IIBARN Cc1cccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1 ZINC000016757159 563020994 /nfs/dbraw/zinc/02/09/94/563020994.db2.gz NCLXVXYGUBFOQD-UHFFFAOYSA-N 0 0 447.476 4.151 50 5 IIBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 ZINC000025107322 568636390 /nfs/dbraw/zinc/63/63/90/568636390.db2.gz MXKJMJNYGQHCBN-UHFFFAOYSA-N 0 0 442.928 4.330 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2Br)o1 ZINC000000915426 568636581 /nfs/dbraw/zinc/63/65/81/568636581.db2.gz QJMBSDVCYXTNDD-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN COc1cccc([C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2OC(=O)c3ccccc32)c1OC ZINC000000984672 568648844 /nfs/dbraw/zinc/64/88/44/568648844.db2.gz DKFBVULVTSEQGF-YADHBBJMSA-N 0 0 449.415 4.422 50 5 IIBARN CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C ZINC000001075300 568654811 /nfs/dbraw/zinc/65/48/11/568654811.db2.gz BNAXTYLKDKEZGI-GOSISDBHSA-N 0 0 425.514 4.143 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)[C@H]2CC(=O)OC23CCCCC3)cc1 ZINC000001078064 568654915 /nfs/dbraw/zinc/65/49/15/568654915.db2.gz FJYGRZXEOOQXRY-LJQANCHMSA-N 0 0 437.452 4.052 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=c2\sc3nc4c(cc(C)cc4C)n3c2=O)o1 ZINC000001064790 568656100 /nfs/dbraw/zinc/65/61/00/568656100.db2.gz BRZPFARADJSAOM-JAIQZWGSSA-N 0 0 447.472 4.251 50 5 IIBARN Cc1cc(C(=O)OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)ccc1[N+](=O)[O-] ZINC000001124203 568660141 /nfs/dbraw/zinc/66/01/41/568660141.db2.gz XWTAGGZMSLPRSF-UHFFFAOYSA-N 0 0 425.462 4.234 50 5 IIBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NC1CCCCC1 ZINC000001143301 568660871 /nfs/dbraw/zinc/66/08/71/568660871.db2.gz JYHVYLSNXOEFSD-UHFFFAOYSA-N 0 0 437.525 4.384 50 5 IIBARN Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001144693 568661094 /nfs/dbraw/zinc/66/10/94/568661094.db2.gz MFLKQTAVLVQNNP-UHFFFAOYSA-N 0 0 437.403 4.140 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1C ZINC000001196094 568736627 /nfs/dbraw/zinc/73/66/27/568736627.db2.gz ZNBJRQXUBMZTFJ-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN Cc1noc(C)c1COc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 ZINC000034762181 568737973 /nfs/dbraw/zinc/73/79/73/568737973.db2.gz CYHZPPBBLDVSNP-UHFFFAOYSA-N 0 0 440.408 4.002 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc(F)cc3)cc12 ZINC000025623543 568741398 /nfs/dbraw/zinc/74/13/98/568741398.db2.gz JEIOXHHSHTWXEG-UHFFFAOYSA-N 0 0 433.395 4.456 50 5 IIBARN Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000003452440 568749878 /nfs/dbraw/zinc/74/98/78/568749878.db2.gz ZXRGJUYPHZRKOF-QGZVFWFLSA-N 0 0 440.427 4.254 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O ZINC000001422935 568793348 /nfs/dbraw/zinc/79/33/48/568793348.db2.gz GUZKGMBFCGPKMN-UHFFFAOYSA-N 0 0 437.839 4.170 50 5 IIBARN COc1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001439870 568794583 /nfs/dbraw/zinc/79/45/83/568794583.db2.gz UTRMAJQPRMEQQK-DHIUTWEWSA-N 0 0 434.448 4.456 50 5 IIBARN Cc1cc(F)c(F)c(C(=O)N2CCN(c3cc(C)c([N+](=O)[O-])cc3F)CC2)c1Cl ZINC000015659439 568801333 /nfs/dbraw/zinc/80/13/33/568801333.db2.gz JPFMYPXYLPEEDK-UHFFFAOYSA-N 0 0 427.810 4.245 50 5 IIBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001449267 568807281 /nfs/dbraw/zinc/80/72/81/568807281.db2.gz MLOXWFJWKSNEFB-UHFFFAOYSA-N 0 0 440.452 4.216 50 5 IIBARN CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000006146212 568845999 /nfs/dbraw/zinc/84/59/99/568845999.db2.gz YBYYQVJFMUYZKT-UHFFFAOYSA-N 0 0 441.465 4.047 50 5 IIBARN COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)ccc3n2)cc1 ZINC000015881894 568856248 /nfs/dbraw/zinc/85/62/48/568856248.db2.gz RRRIUFOTNLAQMM-UHFFFAOYSA-N 0 0 435.465 4.044 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1[N+](=O)[O-] ZINC000016400006 568887893 /nfs/dbraw/zinc/88/78/93/568887893.db2.gz UTPNXUMPVNNOPC-UHFFFAOYSA-N 0 0 448.932 4.374 50 5 IIBARN CCOC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc([N+](=O)[O-])c1 ZINC000012980780 568893646 /nfs/dbraw/zinc/89/36/46/568893646.db2.gz KVFISRINZLBWNA-UHFFFAOYSA-N 0 0 448.357 4.228 50 5 IIBARN O=C(Nc1ccc(I)cn1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000016447954 568903048 /nfs/dbraw/zinc/90/30/48/568903048.db2.gz VJXJSSABDRTWEY-UHFFFAOYSA-N 0 0 435.177 4.107 50 5 IIBARN COc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035793907 568923060 /nfs/dbraw/zinc/92/30/60/568923060.db2.gz OVPWCHOXFMHVHK-UHFFFAOYSA-N 0 0 433.399 4.243 50 5 IIBARN COc1ccc2c3nc(C(=O)N4CCCCC4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008878696 568927351 /nfs/dbraw/zinc/92/73/51/568927351.db2.gz UZANKAFFDSCRCH-UHFFFAOYSA-N 0 0 441.487 4.235 50 5 biogenic IIBARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000016685007 568937284 /nfs/dbraw/zinc/93/72/84/568937284.db2.gz FWICQZHDLCSCPF-VMPITWQZSA-N 0 0 441.793 4.377 50 5 IIBARN O=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(/C=C/c3ccccc3)nn12 ZINC000027022427 568938936 /nfs/dbraw/zinc/93/89/36/568938936.db2.gz NSPLEYDQBWPGJP-BOIKWEOWSA-N 0 0 442.456 4.037 50 5 IIBARN CC(=O)N1N=C(c2cc(Br)ccc2OC(C)C)O[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000064819920 568966865 /nfs/dbraw/zinc/96/68/65/568966865.db2.gz LPSJVJRSQYUFCP-IBGZPJMESA-N 0 0 448.273 4.384 50 5 IIBARN O=C(NC1CCCCC1)[C@]12CCCC[C@H]1SCCC(=O)N2Cc1ccc([N+](=O)[O-])cc1 ZINC000036646014 569128448 /nfs/dbraw/zinc/12/84/48/569128448.db2.gz WFEZAMUBDXAJDP-OFNKIYASSA-N 0 0 445.585 4.191 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000089969527 569169352 /nfs/dbraw/zinc/16/93/52/569169352.db2.gz NEHZDJNOFSKYDY-UHFFFAOYSA-N 0 0 441.465 4.282 50 5 IIBARN COc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037385389 569192362 /nfs/dbraw/zinc/19/23/62/569192362.db2.gz KHFOXLGVBAVWDY-UHFFFAOYSA-N 0 0 433.399 4.243 50 5 IIBARN NC(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1 ZINC000037398893 569194189 /nfs/dbraw/zinc/19/41/89/569194189.db2.gz QGIGOWUYVFHQBA-UHFFFAOYSA-N 0 0 445.504 4.293 50 5 IIBARN CSc1ncc(-n2c(-c3ccc([N+](=O)[O-])cc3)csc2=NC(=O)c2ccccc2)cn1 ZINC000252675028 569210270 /nfs/dbraw/zinc/21/02/70/569210270.db2.gz SRKWASRWEWIHEU-UHFFFAOYSA-N 0 0 449.517 4.367 50 5 IIBARN Cc1cc(C(=O)Nc2cccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)ccc1[N+](=O)[O-] ZINC000027468663 569215305 /nfs/dbraw/zinc/21/53/05/569215305.db2.gz FXRBSEXYXQUWMD-UHFFFAOYSA-N 0 0 435.396 4.019 50 5 IIBARN Cc1ccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 ZINC000002280147 569217173 /nfs/dbraw/zinc/21/71/73/569217173.db2.gz FVCHKKHTNTUSBP-HNNXBMFYSA-N 0 0 447.662 4.350 50 5 IIBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)cc1 ZINC000027521886 569224681 /nfs/dbraw/zinc/22/46/81/569224681.db2.gz VWUVRRGAODTGEZ-QNGOZBTKSA-N 0 0 431.448 4.321 50 5 IIBARN Cc1cc(C(=O)Nn2c(=O)c3ccccc3nc2-c2cccc(Cl)c2)ccc1[N+](=O)[O-] ZINC000027527483 569263166 /nfs/dbraw/zinc/26/31/66/569263166.db2.gz YGOHBKFKCGPMAT-UHFFFAOYSA-N 0 0 434.839 4.317 50 5 IIBARN Cc1cc(C(=O)Nn2c(=O)c3ccccc3nc2-c2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000027527512 569263223 /nfs/dbraw/zinc/26/32/23/569263223.db2.gz PJXXLMCCDZKPMQ-UHFFFAOYSA-N 0 0 434.839 4.317 50 5 IIBARN CCOC(=O)/C(=C/c1cccc(C(F)(F)F)c1)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000027527435 569263252 /nfs/dbraw/zinc/26/32/52/569263252.db2.gz VBXPDPWYUPUHGX-WRJNCIKXSA-N 0 0 434.370 4.347 50 5 IIBARN O=C(Nn1c(=O)c2ccccc2nc1-c1cccs1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027528037 569263465 /nfs/dbraw/zinc/26/34/65/569263465.db2.gz QYMDVRSQWPSSKE-UHFFFAOYSA-N 0 0 426.841 4.071 50 5 IIBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)nc21 ZINC000002323736 569274271 /nfs/dbraw/zinc/27/42/71/569274271.db2.gz IKRWTKNNPOJCHN-UHFFFAOYSA-N 0 0 430.464 4.329 50 5 IIBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 ZINC000008855414 569291372 /nfs/dbraw/zinc/29/13/72/569291372.db2.gz YDWFTGXEPHGMBE-UHFFFAOYSA-N 0 0 446.916 4.207 50 5 IIBARN COc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)C[C@@H](C)CC5)cc1 ZINC000002449691 569304805 /nfs/dbraw/zinc/30/48/05/569304805.db2.gz CXRYFRZITJLXHV-LBPRGKRZSA-N 0 0 436.566 4.412 50 5 IIBARN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)OCc1ccccc1 ZINC000013097470 569309687 /nfs/dbraw/zinc/30/96/87/569309687.db2.gz XVGBNZILMADANB-FQEVSTJZSA-N 0 0 437.427 4.210 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1C(=O)N(CCc1ccc(Cl)cc1)C[C@@H](O)C(F)(F)F ZINC000328593847 569317420 /nfs/dbraw/zinc/31/74/20/569317420.db2.gz RGYOZOIMFPYSQP-QGZVFWFLSA-N 0 0 430.810 4.165 50 5 IIBARN O=c1c2sccc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000020139007 569336074 /nfs/dbraw/zinc/33/60/74/569336074.db2.gz ZEWWPLYJRJOIIK-UHFFFAOYSA-N 0 0 447.394 4.189 50 5 IIBARN C[C@@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000095099915 569357613 /nfs/dbraw/zinc/35/76/13/569357613.db2.gz LVWMWYCDQNZFKV-MRXNPFEDSA-N 0 0 436.745 4.175 50 5 IIBARN O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000095470922 569371864 /nfs/dbraw/zinc/37/18/64/569371864.db2.gz ZMSHSOVUCZXLMM-UHFFFAOYSA-N 0 0 431.282 4.476 50 5 IIBARN O=C(OCc1ccc(COC(=O)c2ccc([N+](=O)[O-])s2)cc1)c1ccc([N+](=O)[O-])s1 ZINC000020787634 569374976 /nfs/dbraw/zinc/37/49/76/569374976.db2.gz GSBYKEBSDGTJDZ-UHFFFAOYSA-N 0 0 448.434 4.340 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H](C)c2ncc(C)o2)c([N+](=O)[O-])c1 ZINC000095994852 569378592 /nfs/dbraw/zinc/37/85/92/569378592.db2.gz ALGUNBLNOMNLGS-HNNXBMFYSA-N 0 0 430.486 4.280 50 5 IIBARN Cc1cc(Oc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2C)ccc1[N+](=O)[O-] ZINC000096203781 569386437 /nfs/dbraw/zinc/38/64/37/569386437.db2.gz XGLRDHQFNKGLJO-UHFFFAOYSA-N 0 0 434.374 4.378 50 5 IIBARN CCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)Nc1ccc(F)cc1F ZINC000096276017 569388354 /nfs/dbraw/zinc/38/83/54/569388354.db2.gz UCZXRIQQTMJCHV-UHFFFAOYSA-N 0 0 431.399 4.410 50 5 IIBARN COCCNC(=O)C[C@@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1 ZINC000096290544 569390958 /nfs/dbraw/zinc/39/09/58/569390958.db2.gz NLXKUQYAFBPOIT-OAQYLSRUSA-N 0 0 444.491 4.423 50 5 IIBARN COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096580727 569401685 /nfs/dbraw/zinc/40/16/85/569401685.db2.gz UCDCZWHMJFYOTE-UHFFFAOYSA-N 0 0 436.380 4.016 50 5 IIBARN COc1ccc(NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000055455822 569405745 /nfs/dbraw/zinc/40/57/45/569405745.db2.gz CVNNWHSKOUUNBC-UHFFFAOYSA-N 0 0 446.507 4.178 50 5 IIBARN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002649347 569414481 /nfs/dbraw/zinc/41/44/81/569414481.db2.gz WDRSNEGBVWSZQH-UHFFFAOYSA-N 0 0 443.843 4.025 50 5 IIBARN O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000002682649 569416721 /nfs/dbraw/zinc/41/67/21/569416721.db2.gz NMUSALFPZBVOOR-CQSZACIVSA-N 0 0 433.635 4.041 50 5 IIBARN O=C(CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1)Nc1cccc([N+](=O)[O-])c1 ZINC000002751255 569420099 /nfs/dbraw/zinc/42/00/99/569420099.db2.gz BDUBFCVVFDMZDC-UHFFFAOYSA-N 0 0 425.224 4.046 50 5 IIBARN Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000002796203 569421673 /nfs/dbraw/zinc/42/16/73/569421673.db2.gz IHMMHOPNMXKXCC-UHFFFAOYSA-N 0 0 439.255 4.009 50 5 IIBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CCn5cc([N+](=O)[O-])cn5)nc4c23)C1 ZINC000002799392 569421722 /nfs/dbraw/zinc/42/17/22/569421722.db2.gz SALRYVCSPQNSFC-ZDUSSCGKSA-N 0 0 439.545 4.228 50 5 IIBARN COc1ccc(-c2cc(CN3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)on2)cc1 ZINC000057475478 569435797 /nfs/dbraw/zinc/43/57/97/569435797.db2.gz SEHTXRBVRQQAGG-UHFFFAOYSA-N 0 0 428.876 4.234 50 5 IIBARN CCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033054 569437823 /nfs/dbraw/zinc/43/78/23/569437823.db2.gz DCGCATFGZWMXNB-NRFANRHFSA-N 0 0 448.541 4.072 50 5 IIBARN Cc1ccc(NC(=O)CCc2c(C)nc(SCc3ccccc3)[nH]c2=O)cc1[N+](=O)[O-] ZINC000029893259 569438077 /nfs/dbraw/zinc/43/80/77/569438077.db2.gz FBPYFPYQUQQFTD-UHFFFAOYSA-N 0 0 438.509 4.159 50 5 IIBARN CCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000003091854 569439984 /nfs/dbraw/zinc/43/99/84/569439984.db2.gz SIAYZRXERMOICH-CYBMUJFWSA-N 0 0 441.768 4.274 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1 ZINC000003251416 569442938 /nfs/dbraw/zinc/44/29/38/569442938.db2.gz CSPVHYUOBDXLKG-UHFFFAOYSA-N 0 0 434.448 4.307 50 5 IIBARN Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C[C@H]1COc2ccccc2O1 ZINC000003452437 569451724 /nfs/dbraw/zinc/45/17/24/569451724.db2.gz ZXRGJUYPHZRKOF-KRWDZBQOSA-N 0 0 440.427 4.254 50 5 IIBARN O=c1cc(CSc2nc3ccccc3c(=O)n2CCCO)c2c(ccc3ccccc32)o1 ZINC000003455047 569451755 /nfs/dbraw/zinc/45/17/55/569451755.db2.gz CUDRJBHKELWKCB-UHFFFAOYSA-N 0 0 444.512 4.331 50 5 IIBARN Cc1cc(C(F)(F)F)nc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(N)c21 ZINC000008442312 569464523 /nfs/dbraw/zinc/46/45/23/569464523.db2.gz ZBWLZCHURWILGN-UHFFFAOYSA-N 0 0 441.347 4.274 50 5 IIBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000008834552 569477961 /nfs/dbraw/zinc/47/79/61/569477961.db2.gz FSVRTDSUAKZVOS-UHFFFAOYSA-N 0 0 441.491 4.101 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c1=O ZINC000008836770 569478174 /nfs/dbraw/zinc/47/81/74/569478174.db2.gz IXBPTNKCHJLJTL-UHFFFAOYSA-N 0 0 433.899 4.364 50 5 IIBARN CCOc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1Br ZINC000008861287 569480011 /nfs/dbraw/zinc/48/00/11/569480011.db2.gz GTZFXOFWZKUDMJ-UHFFFAOYSA-N 0 0 442.697 4.251 50 5 IIBARN COc1cc(C)c(NC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000008861825 569480033 /nfs/dbraw/zinc/48/00/33/569480033.db2.gz YCTPAHDYVKUBMJ-NSHDSACASA-N 0 0 427.379 4.378 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NCc2ccc(C)nc2)c([N+](=O)[O-])c1 ZINC000040119620 569489460 /nfs/dbraw/zinc/48/94/60/569489460.db2.gz QGJBWTVLFJPKFT-UHFFFAOYSA-N 0 0 426.498 4.126 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NCc2csc(C)n2)c([N+](=O)[O-])c1 ZINC000040122890 569489710 /nfs/dbraw/zinc/48/97/10/569489710.db2.gz ABUHSRDZOOBHOQ-UHFFFAOYSA-N 0 0 432.527 4.187 50 5 IIBARN O=[N+]([O-])c1ccc(NCCN(CCO)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000008986605 569494826 /nfs/dbraw/zinc/49/48/26/569494826.db2.gz FHZDBTLOVDFBCB-UHFFFAOYSA-N 0 0 448.785 4.086 50 5 IIBARN Cc1noc(/C=C/c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)c1[N+](=O)[O-] ZINC000008997591 569495894 /nfs/dbraw/zinc/49/58/94/569495894.db2.gz VVQXUKZRLBIUFA-SOFGYWHQSA-N 0 0 446.419 4.384 50 5 IIBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245255288 569501370 /nfs/dbraw/zinc/50/13/70/569501370.db2.gz HBXSYPXOUMPLMU-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN COc1ccc([C@]2(C)NC(=O)N(Cc3nc4ccccc4c4ccccc34)C2=O)cc1OC ZINC000009118670 569503408 /nfs/dbraw/zinc/50/34/08/569503408.db2.gz PWZKIWYNZYFQLX-SANMLTNESA-N 0 0 441.487 4.372 50 5 IIBARN O=[N+]([O-])c1ccc(NCCNc2cccc3ccccc32)c(S(=O)(=O)N2CCCC2)c1 ZINC000009130926 569506897 /nfs/dbraw/zinc/50/68/97/569506897.db2.gz FFOGTMNIFAOHRG-UHFFFAOYSA-N 0 0 440.525 4.057 50 5 IIBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1S(=O)(=O)N1CCCCCC1 ZINC000009356138 569525471 /nfs/dbraw/zinc/52/54/71/569525471.db2.gz FXYYGJMISYFYOM-UHFFFAOYSA-N 0 0 431.514 4.029 50 5 IIBARN Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009363538 569525862 /nfs/dbraw/zinc/52/58/62/569525862.db2.gz LRTUMDQLMVOVKI-UHFFFAOYSA-N 0 0 433.449 4.233 50 5 IIBARN CCn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4s3)c(N)n(C3CCCCC3)c2c1=O ZINC000009440388 569535220 /nfs/dbraw/zinc/53/52/20/569535220.db2.gz BQNNHSUGSUFOGF-UHFFFAOYSA-N 0 0 438.513 4.490 50 5 IIBARN CN(C)[C@@H](CNC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 ZINC000009442523 569535531 /nfs/dbraw/zinc/53/55/31/569535531.db2.gz IBKQAHJLAPDZLX-IBGZPJMESA-N 0 0 441.871 4.105 50 5 IIBARN O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)cc1 ZINC000009461346 569536991 /nfs/dbraw/zinc/53/69/91/569536991.db2.gz ORZLSVKJMLZOGU-UHFFFAOYSA-N 0 0 425.404 4.332 50 5 IIBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2C(F)(F)F)NC(=S)N1 ZINC000009492932 569540716 /nfs/dbraw/zinc/54/07/16/569540716.db2.gz KSWZHGOLGUFOMJ-INIZCTEOSA-N 0 0 436.415 4.045 50 5 IIBARN O=C(NCc1nnc(SCc2cccc([N+](=O)[O-])c2)o1)c1cccc(C(F)(F)F)c1 ZINC000009518616 569544147 /nfs/dbraw/zinc/54/41/47/569544147.db2.gz TZIJAVHOTDDHCS-UHFFFAOYSA-N 0 0 438.387 4.219 50 5 IIBARN Cc1cc(SCC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc12 ZINC000009580530 569548828 /nfs/dbraw/zinc/54/88/28/569548828.db2.gz PCVJHGHTTHEHTL-UHFFFAOYSA-N 0 0 445.884 4.379 50 5 IIBARN C[C@@H](OC(=O)c1c2ccccc2nc2c1CCCC2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009581388 569549103 /nfs/dbraw/zinc/54/91/03/569549103.db2.gz LVKGUARUWHAASP-CYBMUJFWSA-N 0 0 437.427 4.345 50 5 IIBARN Cc1ccc(NC(=O)[C@H](Sc2nnnn2-c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009597065 569550851 /nfs/dbraw/zinc/55/08/51/569550851.db2.gz KVZIAUIDEJHFSS-HXUWFJFHSA-N 0 0 446.492 4.351 50 5 IIBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C ZINC000009673311 569558908 /nfs/dbraw/zinc/55/89/08/569558908.db2.gz RSYCYHGLFAKXMG-UHFFFAOYSA-N 0 0 442.497 4.424 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000009699611 569561232 /nfs/dbraw/zinc/56/12/32/569561232.db2.gz QHBXMNOTOVPRHP-LLVKDONJSA-N 0 0 446.312 4.003 50 5 IIBARN O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009963996 569575896 /nfs/dbraw/zinc/57/58/96/569575896.db2.gz HFVWYDWWNXPDER-UHFFFAOYSA-N 0 0 442.472 4.290 50 5 IIBARN Cc1cc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)ccc1[N+](=O)[O-] ZINC000010186562 569578450 /nfs/dbraw/zinc/57/84/50/569578450.db2.gz INWKRAKQKNWRJK-UHFFFAOYSA-N 0 0 432.411 4.302 50 5 IIBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000010187792 569578683 /nfs/dbraw/zinc/57/86/83/569578683.db2.gz MBONVJCBRDEDSQ-UHFFFAOYSA-N 0 0 431.370 4.384 50 5 IIBARN CCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc([N+](=O)[O-])c1 ZINC000010427971 569582028 /nfs/dbraw/zinc/58/20/28/569582028.db2.gz JSJXWLXHEZIANJ-UHFFFAOYSA-N 0 0 430.420 4.363 50 5 IIBARN O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc32)ccc1N1CCOCC1 ZINC000004172264 132270866 /nfs/dbraw/zinc/27/08/66/132270866.db2.gz XUQYIJIIQKNTGD-UHFFFAOYSA-N 0 0 443.463 4.491 50 5 IIBARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008435353 132281931 /nfs/dbraw/zinc/28/19/31/132281931.db2.gz FTZRPWBVXTZBNA-UHFFFAOYSA-N 0 0 426.860 4.174 50 5 IIBARN O=C(CSc1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000008666209 132289529 /nfs/dbraw/zinc/28/95/29/132289529.db2.gz YPSHUGXUGWKYQI-UHFFFAOYSA-N 0 0 426.325 4.343 50 5 IIBARN CC1CCN(c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000008855106 132296171 /nfs/dbraw/zinc/29/61/71/132296171.db2.gz KOZYODPQTOMYGY-UHFFFAOYSA-N 0 0 444.482 4.072 50 5 IIBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000009720320 132327393 /nfs/dbraw/zinc/32/73/93/132327393.db2.gz FPAXHLBVCLVLDQ-UHFFFAOYSA-N 0 0 435.311 4.438 50 5 IIBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)ccc2[N+](=O)[O-])n1 ZINC000009934617 132332027 /nfs/dbraw/zinc/33/20/27/132332027.db2.gz FISSNBXNEXKVDX-UHFFFAOYSA-N 0 0 445.479 4.106 50 5 IIBARN Cc1ccc(-c2cnc(CCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)o2)cc1C ZINC000011239968 132337636 /nfs/dbraw/zinc/33/76/36/132337636.db2.gz PQZRQZLCZKUYIR-UHFFFAOYSA-N 0 0 434.496 4.148 50 5 IIBARN CC(=O)N1N=C(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)O[C@@H]1COc1ccc(Cl)cc1 ZINC000021092515 519638554 /nfs/dbraw/zinc/63/85/54/519638554.db2.gz BFCFPMRFTAWOQI-HXUWFJFHSA-N 0 0 441.827 4.454 50 5 IIBARN CC(=O)Oc1c(Cl)cc(Cl)cc1[C@@H]1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O ZINC000021091464 519758593 /nfs/dbraw/zinc/75/85/93/519758593.db2.gz NDXYUGHKYNNTRK-SFHVURJKSA-N 0 0 438.223 4.066 50 5 IIBARN CCOc1cc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)c([N+](=O)[O-])cc1OC ZINC000012785275 520662865 /nfs/dbraw/zinc/66/28/65/520662865.db2.gz YOADPZXNIHAUNS-IBGZPJMESA-N 0 0 447.919 4.222 50 5 IIBARN CCOc1ccc(Br)cc1C1=NN(C(C)=O)[C@H](c2ccc([N+](=O)[O-])s2)O1 ZINC000012473758 520863603 /nfs/dbraw/zinc/86/36/03/520863603.db2.gz SIJGWCUJJMPDJQ-INIZCTEOSA-N 0 0 440.275 4.057 50 5 IIBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)CC1 ZINC000017718604 521043193 /nfs/dbraw/zinc/04/31/93/521043193.db2.gz QBRMNBKKGPZQKU-JOCHJYFZSA-N 0 0 437.496 4.008 50 5 IIBARN COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 ZINC000020605307 521795349 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/nfs/dbraw/zinc/02/58/28/524025828.db2.gz UCKQUOYGFUKWRC-OPJGWUQDSA-N 0 0 445.450 4.110 50 5 IIBARN Cc1cc(C)cc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012377822 524417157 /nfs/dbraw/zinc/41/71/57/524417157.db2.gz ZHDLFINGLXNBNK-SFHVURJKSA-N 0 0 430.917 4.297 50 5 IIBARN Cc1ccc(CN2CCCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1 ZINC000012527486 524447751 /nfs/dbraw/zinc/44/77/51/524447751.db2.gz PHISKXMQTAZGDW-UHFFFAOYSA-N 0 0 439.559 4.198 50 5 IIBARN Cc1ccc(NC(=O)[C@@H](NC[C@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012599902 525196583 /nfs/dbraw/zinc/19/65/83/525196583.db2.gz KISILZSJGINQGN-MBSDFSHPSA-N 0 0 433.464 4.013 50 5 IIBARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2[N+](=O)[O-])cc1 ZINC000020443346 525279162 /nfs/dbraw/zinc/27/91/62/525279162.db2.gz GPTXBXILAWFPGJ-XMMPIXPASA-N 0 0 434.448 4.299 50 5 IIBARN Cc1[nH]nc2c1[C@@H](c1ccccc1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2 ZINC000017094371 525473898 /nfs/dbraw/zinc/47/38/98/525473898.db2.gz 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ZFFMMHDTLNTBLD-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN Cn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1csc2ccccc12 ZINC000014057834 557294221 /nfs/dbraw/zinc/29/42/21/557294221.db2.gz DYZLFKIIWHFZQY-UHFFFAOYSA-N 0 0 425.495 4.336 50 5 IIBARN COC(=O)c1c2c(sc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C[C@H](C(C)(C)C)CC2 ZINC000000845131 557432762 /nfs/dbraw/zinc/43/27/62/557432762.db2.gz ONGGCQFIGCVCSN-CYBMUJFWSA-N 0 0 448.545 4.046 50 5 IIBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1[N+](=O)[O-] ZINC000000850367 557830196 /nfs/dbraw/zinc/83/01/96/557830196.db2.gz OANVWGDUGCBGIS-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN COc1ccc(NC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl ZINC000003295594 562933911 /nfs/dbraw/zinc/93/39/11/562933911.db2.gz AUMDXFYDFZZDDG-GOSISDBHSA-N 0 0 430.800 4.387 50 5 aggregator IIBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCNS(=O)(=O)c1ccc(Cl)cc1 ZINC000008986198 562966507 /nfs/dbraw/zinc/96/65/07/562966507.db2.gz OEUGIIQAUGMPQW-UHFFFAOYSA-N 0 0 437.827 4.048 50 5 IIBARN COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000015987592 563020655 /nfs/dbraw/zinc/02/06/55/563020655.db2.gz NAFQJIVDUTYHST-UHFFFAOYSA-N 0 0 429.432 4.292 50 5 IIBARN O=C(CN1C(=O)c2ccccc2C1=O)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001074544 568654855 /nfs/dbraw/zinc/65/48/55/568654855.db2.gz GCRVSGBPRJMZIW-UHFFFAOYSA-N 0 0 448.456 4.085 50 5 IIBARN C[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000025394458 568656335 /nfs/dbraw/zinc/65/63/35/568656335.db2.gz WCKHKPAZSWBHBF-HNNXBMFYSA-N 0 0 442.566 4.030 50 5 IIBARN COC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000001117805 568659559 /nfs/dbraw/zinc/65/95/59/568659559.db2.gz QLWIKRHANCSKKU-UHFFFAOYSA-N 0 0 442.855 4.274 50 5 IIBARN O=C(OCc1ccccc1Cl)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001116871 568659585 /nfs/dbraw/zinc/65/95/85/568659585.db2.gz KRDYDPZBSLJUPY-UHFFFAOYSA-N 0 0 431.853 4.438 50 5 IIBARN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001137906 568660868 /nfs/dbraw/zinc/66/08/68/568660868.db2.gz QZAFEOXPIOUJOO-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN CC(C)C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cccc3cccc(c32)C1=O ZINC000006190518 568865836 /nfs/dbraw/zinc/86/58/36/568865836.db2.gz GVSXCABKYYIVEL-HXUWFJFHSA-N 0 0 431.448 4.397 50 5 IIBARN Cc1cc(SCC(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc2ccccc12 ZINC000006182932 568869920 /nfs/dbraw/zinc/86/99/20/568869920.db2.gz GDPQRQZZVCYOSR-CQSZACIVSA-N 0 0 425.466 4.114 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016134014 568871458 /nfs/dbraw/zinc/87/14/58/568871458.db2.gz VUVDZWMENFSMAM-RPAJCDSYSA-N 0 0 435.480 4.394 50 5 IIBARN O=C(Oc1cccc(/C=C2\N=C(c3ccccc3F)OC2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000016213743 568872976 /nfs/dbraw/zinc/87/29/76/568872976.db2.gz IPIOOBFQRZAFBA-NDENLUEZSA-N 0 0 432.363 4.298 50 5 IIBARN Cc1cccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1C ZINC000016225204 568873466 /nfs/dbraw/zinc/87/34/66/568873466.db2.gz WVKHLOGGXFZIEK-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN COC(=O)c1c(NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000016360994 568878686 /nfs/dbraw/zinc/87/86/86/568878686.db2.gz HQOJKEFFCYCJSB-SNVBAGLBSA-N 0 0 435.527 4.385 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C)c3ccccc3C2c2ccccc21 ZINC000006232806 568880537 /nfs/dbraw/zinc/88/05/37/568880537.db2.gz VQEXFTFKOMACFK-VUUXHMSQSA-N 0 0 440.455 4.174 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137802080 568893212 /nfs/dbraw/zinc/89/32/12/568893212.db2.gz CLIMOTQQSMRZOD-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)OCC)c1C ZINC000001940275 568923618 /nfs/dbraw/zinc/92/36/18/568923618.db2.gz JDQROWJXNBLSFG-UHFFFAOYSA-N 0 0 440.861 4.224 50 5 IIBARN COc1ccc(CCNc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000169704307 569078304 /nfs/dbraw/zinc/07/83/04/569078304.db2.gz FAEKMDDDJWSKBJ-BEVDRBHNSA-N 0 0 437.496 4.184 50 5 IIBARN CC(C)c1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036619009 569124559 /nfs/dbraw/zinc/12/45/59/569124559.db2.gz WRNXTUZUJDAEEP-OAHLLOKOSA-N 0 0 430.468 4.314 50 5 IIBARN COc1ccc2c3ccc(OC(=O)[C@H]4CCCN4C(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000002094831 569179192 /nfs/dbraw/zinc/17/91/92/569179192.db2.gz CZWRFUBCRRKLNK-LJQANCHMSA-N 0 0 439.464 4.260 50 5 IIBARN COc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037384896 569192277 /nfs/dbraw/zinc/19/22/77/569192277.db2.gz CWDKDIFUUHREJC-UHFFFAOYSA-N 0 0 433.399 4.243 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(-c3ccccc3)c2ncn1Cc1ccc2c(c1)OCO2 ZINC000002211383 569201312 /nfs/dbraw/zinc/20/13/12/569201312.db2.gz DAWKTNNJYGIZGQ-UHFFFAOYSA-N 0 0 447.454 4.061 50 5 IIBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CC(C)C)c3=O)c1 ZINC000002254016 569216679 /nfs/dbraw/zinc/21/66/79/569216679.db2.gz QUVMSPVJFWOADW-UHFFFAOYSA-N 0 0 443.507 4.265 50 5 IIBARN COc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000027521329 569218465 /nfs/dbraw/zinc/21/84/65/569218465.db2.gz GWIQXJLOKQFDSW-BKUYFWCQSA-N 0 0 435.411 4.152 50 5 IIBARN CC(C)(C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008952297 569292604 /nfs/dbraw/zinc/29/26/04/569292604.db2.gz SCVIXLFEOYCYEQ-SFQUDFHCSA-N 0 0 446.301 4.043 50 5 IIBARN CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)c1 ZINC000009291179 569295059 /nfs/dbraw/zinc/29/50/59/569295059.db2.gz WOQZEFSMWDOSPG-UHFFFAOYSA-N 0 0 444.513 4.249 50 5 IIBARN C[C@@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000011193974 569301830 /nfs/dbraw/zinc/30/18/30/569301830.db2.gz KKNJUMWKCFWKLF-ILFKPUCNSA-N 0 0 443.637 4.187 50 5 IIBARN Cc1c(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cccc1[N+](=O)[O-] ZINC000012986447 569305662 /nfs/dbraw/zinc/30/56/62/569305662.db2.gz AMGQWJLGZXSHFC-UHFFFAOYSA-N 0 0 426.479 4.042 50 5 IIBARN Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000013137242 569311498 /nfs/dbraw/zinc/31/14/98/569311498.db2.gz FNXCQDPRDGOYML-YADARESESA-N 0 0 447.491 4.355 50 5 IIBARN C[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nc2c(s1)CCCC2 ZINC000078931173 569320206 /nfs/dbraw/zinc/32/02/06/569320206.db2.gz VOVOZUHXZYMOSS-SECBINFHSA-N 0 0 435.449 4.397 50 5 IIBARN CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000020418948 569365179 /nfs/dbraw/zinc/36/51/79/569365179.db2.gz HHZSUULMJHRGRO-UHFFFAOYSA-N 0 0 444.488 4.072 50 5 IIBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(Cl)cn1 ZINC000095470761 569371658 /nfs/dbraw/zinc/37/16/58/569371658.db2.gz VVBLHJJQVVLWOJ-UHFFFAOYSA-N 0 0 432.617 4.360 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H](C)c2ncc(C)o2)c([N+](=O)[O-])c1 ZINC000095994853 569378630 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O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cn1 ZINC000009328124 569522805 /nfs/dbraw/zinc/52/28/05/569522805.db2.gz BLIZQMHWUGPSOS-LJQANCHMSA-N 0 0 433.807 4.499 50 5 IIBARN C[C@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)c4ccccc4)n32)C1 ZINC000009345554 569524143 /nfs/dbraw/zinc/52/41/43/569524143.db2.gz INGSPMOIFHGIII-LBPRGKRZSA-N 0 0 434.550 4.087 50 5 IIBARN CCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000009441779 569535439 /nfs/dbraw/zinc/53/54/39/569535439.db2.gz JMCJNCJKTQKOIR-HXUWFJFHSA-N 0 0 435.436 4.234 50 5 IIBARN O=C(c1ccc(Br)cc1)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1 ZINC000009508408 569542280 /nfs/dbraw/zinc/54/22/80/569542280.db2.gz WXOLAMQNEUTYSW-UHFFFAOYSA-N 0 0 443.257 4.212 50 5 IIBARN O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000009589069 569549971 /nfs/dbraw/zinc/54/99/71/569549971.db2.gz JPHLAHJVGKDELO-DEOSSOPVSA-N 0 0 430.485 4.291 50 5 IIBARN COc1ccc(C(C)=O)cc1COC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 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KCIGBSFDEYDRTR-UHFFFAOYSA-N 0 0 433.214 4.033 50 5 IIBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000009511238 132232380 /nfs/dbraw/zinc/23/23/80/132232380.db2.gz JAKZTBGAQCAUQR-UHFFFAOYSA-N 0 0 449.891 4.135 50 5 IIBARN CSc1nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2s1 ZINC000009127363 132305361 /nfs/dbraw/zinc/30/53/61/132305361.db2.gz URXVFNKIZIPSGV-UHFFFAOYSA-N 0 0 430.511 4.015 50 5 IIBARN Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000013153349 132346027 /nfs/dbraw/zinc/34/60/27/132346027.db2.gz BPFLHOUDUQAZMW-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN CC1(c2ccccc2)COC2(OC1)c1ccccc1N(Cc1ccc([N+](=O)[O-])cc1)C2=O ZINC000012402446 520785084 /nfs/dbraw/zinc/78/50/84/520785084.db2.gz ODHJCQDDRMRKBR-UHFFFAOYSA-N 0 0 430.460 4.299 50 5 IIBARN CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000012413680 521618768 /nfs/dbraw/zinc/61/87/68/521618768.db2.gz PCMOBVZOSYXOLP-UHFFFAOYSA-N 0 0 429.454 4.088 50 5 IIBARN COc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c([N+](=O)[O-])cc1OC ZINC000012778189 522121879 /nfs/dbraw/zinc/12/18/79/522121879.db2.gz GHVRDVMMISGQCA-UHFFFAOYSA-N 0 0 439.449 4.412 50 5 IIBARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccn(-c2cccc([N+](=O)[O-])c2)c1)NC3=O ZINC000012445674 522920396 /nfs/dbraw/zinc/92/03/96/522920396.db2.gz PMMXVQPDJLUUPD-HXUWFJFHSA-N 0 0 449.492 4.304 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1c(C)nn(-c2ccccc2)c1-n1cccc1 ZINC000021100886 522979433 /nfs/dbraw/zinc/97/94/33/522979433.db2.gz IDHUZDYATXXPEK-UHFFFAOYSA-N 0 0 446.467 4.210 50 5 IIBARN COc1ccc(-c2cn3nc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)ccc3n2)cc1 ZINC000020605170 523146491 /nfs/dbraw/zinc/14/64/91/523146491.db2.gz ALEBAQXEYAKYLX-UHFFFAOYSA-N 0 0 435.465 4.044 50 5 IIBARN CN(C(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000012137083 523948789 /nfs/dbraw/zinc/94/87/89/523948789.db2.gz MMKOQJYMCGJFGV-UHFFFAOYSA-N 0 0 440.525 4.126 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000035808615 524026353 /nfs/dbraw/zinc/02/63/53/524026353.db2.gz KREHSFWSVJADLV-AYPBNUJASA-N 0 0 433.489 4.032 50 5 IIBARN COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012883764 524222193 /nfs/dbraw/zinc/22/21/93/524222193.db2.gz PKSYIUUERZOYTA-UHFFFAOYSA-N 0 0 443.843 4.228 50 5 IIBARN C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1Br ZINC000012553785 524913934 /nfs/dbraw/zinc/91/39/34/524913934.db2.gz IUMHXEJCFOZTNF-AWEZNQCLSA-N 0 0 432.318 4.451 50 5 IIBARN COc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000000696838 524959026 /nfs/dbraw/zinc/95/90/26/524959026.db2.gz VRCKMJKZFSUVFG-UHFFFAOYSA-N 0 0 429.436 4.412 50 5 IIBARN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1c1nc(-c2ccc(F)cc2)cs1 ZINC000020572540 525067523 /nfs/dbraw/zinc/06/75/23/525067523.db2.gz SFPDXBWLGRQGEJ-CYBMUJFWSA-N 0 0 443.460 4.481 50 5 IIBARN Cc1c(OCC(=O)NCCc2c[nH]c3ccccc23)ccc2c3ccccc3c(=O)oc12 ZINC000012886319 525880638 /nfs/dbraw/zinc/88/06/38/525880638.db2.gz CMKLDPGOELHGTJ-UHFFFAOYSA-N 0 0 426.472 4.474 50 5 biogenic IIBARN O=C(c1cc(-c2ccncc2)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014342571 526596442 /nfs/dbraw/zinc/59/64/42/526596442.db2.gz NFJUHRQSBDKVOT-UHFFFAOYSA-N 0 0 439.475 4.167 50 5 IIBARN O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(Cc2csc(-c3ccccc3)n2)CC1 ZINC000022605083 526680910 /nfs/dbraw/zinc/68/09/10/526680910.db2.gz JXXUQLLRRBVJMM-UHFFFAOYSA-N 0 0 442.928 4.330 50 5 IIBARN O=C(Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000012237516 527137606 /nfs/dbraw/zinc/13/76/06/527137606.db2.gz LMNDKEYAVMNOEX-UHFFFAOYSA-N 0 0 437.419 4.014 50 5 IIBARN O=C(N/C(=C\c1ccc(Cl)cc1)C(=O)OCc1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000012658611 527434799 /nfs/dbraw/zinc/43/47/99/527434799.db2.gz XLQBNOSMZQBPHG-ODLFYWEKSA-N 0 0 426.812 4.356 50 5 IIBARN Cc1cc(OC(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000000634500 555516437 /nfs/dbraw/zinc/51/64/37/555516437.db2.gz HEEOLYHTSQKMQD-MRXNPFEDSA-N 0 0 431.444 4.475 50 5 IIBARN COCC(=O)N(c1cccc(C)c1)C1CCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000034683375 555818746 /nfs/dbraw/zinc/81/87/46/555818746.db2.gz CDHYOWKZXSKOLF-UHFFFAOYSA-N 0 0 431.920 4.201 50 5 IIBARN C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006177403 556079610 /nfs/dbraw/zinc/07/96/10/556079610.db2.gz PDEUCPNEIMKPHL-OAHLLOKOSA-N 0 0 446.492 4.357 50 5 IIBARN COC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1 ZINC000008871124 556229667 /nfs/dbraw/zinc/22/96/67/556229667.db2.gz NDPLHLJYRQREOA-UHFFFAOYSA-N 0 0 441.491 4.116 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c(C)c1 ZINC000229879717 556334913 /nfs/dbraw/zinc/33/49/13/556334913.db2.gz WKNBXXKEUJIMDM-YTFSRNRJSA-N 0 0 443.459 4.263 50 5 IIBARN C[C@@H](Nc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(OC(F)(F)F)cc1 ZINC000032829924 556416790 /nfs/dbraw/zinc/41/67/90/556416790.db2.gz QBEHWXAODYMHNS-CYBMUJFWSA-N 0 0 439.390 4.139 50 5 IIBARN Cn1cnnc1Sc1ccc(C(=O)N[C@H](c2ccccc2)C(C)(C)C)cc1[N+](=O)[O-] ZINC000032832723 556417590 /nfs/dbraw/zinc/41/75/90/556417590.db2.gz KQIQDSQRMJMFBN-GOSISDBHSA-N 0 0 425.514 4.392 50 5 IIBARN Cc1ccc([C@H](CNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])N2CCOCC2)o1 ZINC000032853496 556431843 /nfs/dbraw/zinc/43/18/43/556431843.db2.gz JGVPMWYXVKHQBH-QFIPXVFZSA-N 0 0 435.480 4.213 50 5 IIBARN COc1cc(CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)ccc1OC(F)F ZINC000014899456 556456618 /nfs/dbraw/zinc/45/66/18/556456618.db2.gz XCDOECNPMIKWLT-UHFFFAOYSA-N 0 0 438.430 4.081 50 5 IIBARN Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)(F)F ZINC000072293332 556502645 /nfs/dbraw/zinc/50/26/45/556502645.db2.gz LRWSJLCLSNBTJR-UHFFFAOYSA-N 0 0 442.341 4.412 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC ZINC000015822750 556553894 /nfs/dbraw/zinc/55/38/94/556553894.db2.gz USURBTMIQCHXSP-UHFFFAOYSA-N 0 0 430.269 4.046 50 5 IIBARN Cc1onc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641588 556705377 /nfs/dbraw/zinc/70/53/77/556705377.db2.gz XEJMOFDHYOLNTB-UHFFFAOYSA-N 0 0 435.392 4.137 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CCSc1ccccc1Cl ZINC000003262071 556807476 /nfs/dbraw/zinc/80/74/76/556807476.db2.gz GBJQEQQDBCDGRX-GFCCVEGCSA-N 0 0 438.889 4.309 50 5 IIBARN O=c1ccc2cc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3-c3cccs3)ccc2o1 ZINC000023075038 556993581 /nfs/dbraw/zinc/99/35/81/556993581.db2.gz LGOBKMNISZJAQJ-UHFFFAOYSA-N 0 0 429.431 4.197 50 5 IIBARN COc1ccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3ccc(OC)cc3)c2Cl)cc1 ZINC000013960616 557006187 /nfs/dbraw/zinc/00/61/87/557006187.db2.gz OGYZRLRPEAMMNW-UHFFFAOYSA-N 0 0 439.859 4.498 50 5 IIBARN CC(C)(C)n1nc(C2CC2)cc1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000048355895 557074360 /nfs/dbraw/zinc/07/43/60/557074360.db2.gz LQDWIRUINREGTH-UHFFFAOYSA-N 0 0 439.438 4.284 50 5 IIBARN CCN(CC)c1cc(C)c2cc(NC(=O)Cn3nc([N+](=O)[O-])c(Cl)c3C)ccc2n1 ZINC000004757348 557076671 /nfs/dbraw/zinc/07/66/71/557076671.db2.gz SSBMZILWCQCKJZ-UHFFFAOYSA-N 0 0 430.896 4.095 50 5 IIBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(COc2ccc(F)cc2)o1 ZINC000024630834 557078123 /nfs/dbraw/zinc/07/81/23/557078123.db2.gz YKRKOMRMOFBFGD-UHFFFAOYSA-N 0 0 429.356 4.129 50 5 IIBARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000098053374 557103243 /nfs/dbraw/zinc/10/32/43/557103243.db2.gz FWICQZHDLCSCPF-YVMONPNESA-N 0 0 441.793 4.377 50 5 IIBARN COc1ccc(NC(=O)COc2ccccc2-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000033325067 557107249 /nfs/dbraw/zinc/10/72/49/557107249.db2.gz VRCSHROFCKPKEM-UHFFFAOYSA-N 0 0 446.419 4.338 50 5 IIBARN CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000014913170 557120643 /nfs/dbraw/zinc/12/06/43/557120643.db2.gz HEFRANZKCVQJQK-UXBLZVDNSA-N 0 0 436.295 4.080 50 5 IIBARN O=C(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000100872386 557193807 /nfs/dbraw/zinc/19/38/07/557193807.db2.gz NKCZYSJETQYJNE-NRFANRHFSA-N 0 0 438.447 4.495 50 5 IIBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N1CCCC1 ZINC000044087125 557209789 /nfs/dbraw/zinc/20/97/89/557209789.db2.gz UTRGOKFNWNFMTI-UHFFFAOYSA-N 0 0 426.473 4.301 50 5 IIBARN O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000018043178 557234374 /nfs/dbraw/zinc/23/43/74/557234374.db2.gz WFJXSWXONWSODN-UHFFFAOYSA-N 0 0 443.916 4.059 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c(C)c1 ZINC000102711035 557373762 /nfs/dbraw/zinc/37/37/62/557373762.db2.gz PKIPREABKFBABA-XPWALMASSA-N 0 0 443.459 4.263 50 5 IIBARN O=[N+]([O-])c1ccc(OC/C=C\CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000104280232 557453826 /nfs/dbraw/zinc/45/38/26/557453826.db2.gz FMBRDFHZJCJOBT-IWQZZHSRSA-N 0 0 448.344 4.114 50 5 IIBARN COc1cccc(CCNc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])c1 ZINC000104798230 557461947 /nfs/dbraw/zinc/46/19/47/557461947.db2.gz SRLNWLSQQJFVEU-YSGRDPCXSA-N 0 0 437.496 4.184 50 5 IIBARN O=[N+]([O-])c1ccc([C@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1 ZINC000000855109 557830255 /nfs/dbraw/zinc/83/02/55/557830255.db2.gz VPTZDHITNBKQQH-OAQYLSRUSA-N 0 0 426.519 4.283 50 5 IIBARN COCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002365390 562927143 /nfs/dbraw/zinc/92/71/43/562927143.db2.gz RVJYCESNQGBLLB-UHFFFAOYSA-N 0 0 440.290 4.237 50 5 IIBARN O=C(COc1ncnc2cc([N+](=O)[O-])ccc21)N(CCc1ccccc1)Cc1ccccc1 ZINC000003452151 562936061 /nfs/dbraw/zinc/93/60/61/562936061.db2.gz WFVDDRNOSIGRHM-UHFFFAOYSA-N 0 0 442.475 4.188 50 5 IIBARN COc1ccc(C(=O)[C@@H](Sc2nnnn2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001030831 568653710 /nfs/dbraw/zinc/65/37/10/568653710.db2.gz KOOXFCLZZGJCQN-NRFANRHFSA-N 0 0 447.476 4.295 50 5 IIBARN Cc1cc(OCC(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)ccc1[N+](=O)[O-] ZINC000001052217 568654492 /nfs/dbraw/zinc/65/44/92/568654492.db2.gz MCYIQPQZGIXUPI-UHFFFAOYSA-N 0 0 435.267 4.472 50 5 IIBARN COC(=O)c1c2ccc3cc(C)ccc3n2c(C(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)OC ZINC000001094087 568658308 /nfs/dbraw/zinc/65/83/08/568658308.db2.gz HZVUNSWZBSEYKO-UHFFFAOYSA-N 0 0 446.415 4.113 50 5 IIBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1ccccn1)C3=O ZINC000001118386 568659523 /nfs/dbraw/zinc/65/95/23/568659523.db2.gz SXKNZUJGRVFLOF-OAQYLSRUSA-N 0 0 427.416 4.463 50 5 IIBARN O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccccc1[N+](=O)[O-] ZINC000001116026 568659608 /nfs/dbraw/zinc/65/96/08/568659608.db2.gz KJWKMXPIZJTCFD-UHFFFAOYSA-N 0 0 436.127 4.471 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1 ZINC000001134943 568661795 /nfs/dbraw/zinc/66/17/95/568661795.db2.gz YJHVYNIXSRNFLD-WOJGMQOQSA-N 0 0 437.383 4.095 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)o1 ZINC000001195971 568736598 /nfs/dbraw/zinc/73/65/98/568736598.db2.gz ASWCFAQJGPZMDO-NHDPSOOVSA-N 0 0 447.472 4.251 50 5 IIBARN CC(=O)N1CCc2cc(NC(=O)CNc3cc([N+](=O)[O-])ccc3Nc3ccccc3)ccc21 ZINC000015333174 568758350 /nfs/dbraw/zinc/75/83/50/568758350.db2.gz QNRDDOKOGIVUNM-UHFFFAOYSA-N 0 0 445.479 4.298 50 5 IIBARN O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1[N+](=O)[O-] ZINC000001313441 568779436 /nfs/dbraw/zinc/77/94/36/568779436.db2.gz AVUZCEAFOZZYFC-UHFFFAOYSA-N 0 0 438.431 4.341 50 5 IIBARN Cc1cccc(Nc2nn(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=S)s2)c1 ZINC000016081823 568869947 /nfs/dbraw/zinc/86/99/47/568869947.db2.gz DFUIHLULRFHYRX-UHFFFAOYSA-N 0 0 442.570 4.414 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000016115467 568870766 /nfs/dbraw/zinc/87/07/66/568870766.db2.gz OQJSSNSVOIAJOU-UHFFFAOYSA-N 0 0 431.857 4.301 50 5 IIBARN COC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1 ZINC000016222634 568873494 /nfs/dbraw/zinc/87/34/94/568873494.db2.gz OYDBGQFSAOYPRR-DTQAZKPQSA-N 0 0 432.432 4.350 50 5 IIBARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000006232827 568880465 /nfs/dbraw/zinc/88/04/65/568880465.db2.gz FJFOMXZIHIXXFR-FGEXJBCWSA-N 0 0 440.455 4.174 50 5 IIBARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 ZINC000006232840 568880528 /nfs/dbraw/zinc/88/05/28/568880528.db2.gz FJFOMXZIHIXXFR-ZQFKLAOWSA-N 0 0 440.455 4.174 50 5 IIBARN CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000006319593 568886613 /nfs/dbraw/zinc/88/66/13/568886613.db2.gz VOTDRJWGECFDHA-MRXNPFEDSA-N 0 0 425.485 4.332 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(NC(=O)[C@H]2CC(=O)OC23CCCCC3)cc1 ZINC000016400050 568888011 /nfs/dbraw/zinc/88/80/11/568888011.db2.gz XPLQUCQVQUWREY-QGZVFWFLSA-N 0 0 437.452 4.052 50 5 IIBARN COc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000016425924 568896758 /nfs/dbraw/zinc/89/67/58/568896758.db2.gz QECYLTWUCLPOHJ-UHFFFAOYSA-N 0 0 435.465 4.224 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-] ZINC000016448032 568903366 /nfs/dbraw/zinc/90/33/66/568903366.db2.gz QAUNIUGXRKAIOD-CQSZACIVSA-N 0 0 428.514 4.109 50 5 IIBARN COc1ccc2c3nc(C(=O)NCCC(C)C)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008878653 568927270 /nfs/dbraw/zinc/92/72/70/568927270.db2.gz GWYGOEZEYYMEHG-UHFFFAOYSA-N 0 0 443.503 4.385 50 5 biogenic IIBARN CCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(OC)c(OC)c1c3=O ZINC000008878316 568927283 /nfs/dbraw/zinc/92/72/83/568927283.db2.gz NFWKCNQMZDBYMW-UHFFFAOYSA-N 0 0 429.476 4.139 50 5 biogenic IIBARN O=C(CCC(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002068323 568941323 /nfs/dbraw/zinc/94/13/23/568941323.db2.gz OTLOBHLGHDQQDN-UHFFFAOYSA-N 0 0 432.432 4.466 50 5 IIBARN CCCc1ccc([C@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036619414 569124727 /nfs/dbraw/zinc/12/47/27/569124727.db2.gz OPERIWRIDLTKQX-HNNXBMFYSA-N 0 0 430.468 4.143 50 5 IIBARN O=C(NC1CCCCC1)[C@]12CCCC[C@@H]1SCCC(=O)N2Cc1ccc([N+](=O)[O-])cc1 ZINC000036646013 569128490 /nfs/dbraw/zinc/12/84/90/569128490.db2.gz WFEZAMUBDXAJDP-REWPJTCUSA-N 0 0 445.585 4.191 50 5 IIBARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000238900292 569137732 /nfs/dbraw/zinc/13/77/32/569137732.db2.gz IOVYATFMQVVEGT-VSKRKVRLSA-N 0 0 447.422 4.093 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N[C@@H]1CCCC[C@H]1CO ZINC000170615829 569146576 /nfs/dbraw/zinc/14/65/76/569146576.db2.gz MSLCNELWDMHHQK-XJKSGUPXSA-N 0 0 439.921 4.012 50 5 IIBARN O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010219044 569153609 /nfs/dbraw/zinc/15/36/09/569153609.db2.gz DMVVLCWJLVVVTC-UHFFFAOYSA-N 0 0 439.902 4.051 50 5 IIBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000089637195 569160308 /nfs/dbraw/zinc/16/03/08/569160308.db2.gz FEVSQAZKLOJXFL-UHFFFAOYSA-N 0 0 440.477 4.085 50 5 IIBARN CC1(C)[C@@H]2OCC[C@@H]2[C@@H]1OC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000170635004 569175985 /nfs/dbraw/zinc/17/59/85/569175985.db2.gz OLHCGTZQPAEAEX-QGTPRVQTSA-N 0 0 442.434 4.187 50 5 IIBARN COc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037384903 569192213 /nfs/dbraw/zinc/19/22/13/569192213.db2.gz KSFOVFAILDWGGR-UHFFFAOYSA-N 0 0 445.435 4.112 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)cc3)c2ncn1C[C@@H]1CCCO1 ZINC000002257875 569215303 /nfs/dbraw/zinc/21/53/03/569215303.db2.gz ADFMOPSTGWTMCA-INIZCTEOSA-N 0 0 431.883 4.116 50 5 IIBARN O=C(Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)c1)c1ccco1 ZINC000027500851 569216561 /nfs/dbraw/zinc/21/65/61/569216561.db2.gz OLBPFSVWGWTEIN-UHFFFAOYSA-N 0 0 430.214 4.455 50 5 IIBARN COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)cc1 ZINC000002327013 569274414 /nfs/dbraw/zinc/27/44/14/569274414.db2.gz ZKAJRFGRAMHRAN-UHFFFAOYSA-N 0 0 437.499 4.167 50 5 IIBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)nc21 ZINC000002356548 569286006 /nfs/dbraw/zinc/28/60/06/569286006.db2.gz JFCASPIUNUKXAU-UHFFFAOYSA-N 0 0 430.464 4.329 50 5 IIBARN COc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1Cl ZINC000008986454 569292694 /nfs/dbraw/zinc/29/26/94/569292694.db2.gz VBTUAMLOKIPKCU-UHFFFAOYSA-N 0 0 443.809 4.238 50 5 IIBARN CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000009030674 569293048 /nfs/dbraw/zinc/29/30/48/569293048.db2.gz WBQVCBLWIFDZGU-UHFFFAOYSA-N 0 0 448.497 4.131 50 5 IIBARN CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)NC1=S ZINC000009295867 569295073 /nfs/dbraw/zinc/29/50/73/569295073.db2.gz RPEJCDDCORERMX-DHDCSXOGSA-N 0 0 448.298 4.035 50 5 IIBARN Cc1c(OC(=O)CCNC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000002388913 569295974 /nfs/dbraw/zinc/29/59/74/569295974.db2.gz OGEDTADVVPXXOC-UHFFFAOYSA-N 0 0 431.444 4.477 50 5 IIBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)nn(Cc2ccc(Cl)cc2)c1C ZINC000009673314 569297624 /nfs/dbraw/zinc/29/76/24/569297624.db2.gz JXJPTDCTYUAOEM-UHFFFAOYSA-N 0 0 430.896 4.034 50 5 IIBARN CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)s1 ZINC000009698606 569297751 /nfs/dbraw/zinc/29/77/51/569297751.db2.gz ZGQAFECXAAJSBZ-UHFFFAOYSA-N 0 0 431.861 4.167 50 5 IIBARN CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009805864 569297965 /nfs/dbraw/zinc/29/79/65/569297965.db2.gz KGFWQCRYNMUOSC-KRWDZBQOSA-N 0 0 436.497 4.417 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc(Cl)cc3)c2ncn1C[C@H]1CCCO1 ZINC000002442096 569304266 /nfs/dbraw/zinc/30/42/66/569304266.db2.gz KOOAGZNYWNSQGD-QGZVFWFLSA-N 0 0 445.910 4.175 50 5 IIBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(C4CC4)n3Cc3ccccc3)o2)cc1 ZINC000013031100 569307318 /nfs/dbraw/zinc/30/73/18/569307318.db2.gz AMZZYEUYLWCKTK-UHFFFAOYSA-N 0 0 434.481 4.454 50 5 IIBARN O=C(CSc1nnc(COc2cccc3ccccc32)o1)Nc1ccccc1[N+](=O)[O-] ZINC000013388738 569315360 /nfs/dbraw/zinc/31/53/60/569315360.db2.gz QHYZALMZKSXHID-UHFFFAOYSA-N 0 0 436.449 4.441 50 5 IIBARN O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013424513 569316149 /nfs/dbraw/zinc/31/61/49/569316149.db2.gz WYYUHUCKFFEZGC-UHFFFAOYSA-N 0 0 446.492 4.027 50 5 IIBARN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc([N+](=O)[O-])cc1Cl ZINC000019352746 569318684 /nfs/dbraw/zinc/31/86/84/569318684.db2.gz LHZDUCHCINPARZ-UHFFFAOYSA-N 0 0 436.877 4.177 50 5 IIBARN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)cc3oc1c2-c1ccc(S(C)(=O)=O)cc1 ZINC000079481938 569330988 /nfs/dbraw/zinc/33/09/88/569330988.db2.gz OXYQOFBAOKLJDP-UHFFFAOYSA-N 0 0 437.477 4.393 50 5 IIBARN O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1cccc(Br)c1 ZINC000095470923 569371833 /nfs/dbraw/zinc/37/18/33/569371833.db2.gz ZALBBZRSLHFRJW-UHFFFAOYSA-N 0 0 442.181 4.219 50 5 IIBARN O=C(c1ccco1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CCc1ccccc1 ZINC000096292231 569391245 /nfs/dbraw/zinc/39/12/45/569391245.db2.gz ISADDVTWUSLFDU-UHFFFAOYSA-N 0 0 432.436 4.165 50 5 IIBARN C[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C\c1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000096912013 569402526 /nfs/dbraw/zinc/40/25/26/569402526.db2.gz ZGZMNYGRACZKSI-WSROAFLRSA-N 0 0 425.466 4.304 50 5 IIBARN O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N(Cc1ccc(F)cc1)C1CCCCC1 ZINC000028005828 569405779 /nfs/dbraw/zinc/40/57/79/569405779.db2.gz BZNBYULHMASBIX-UHFFFAOYSA-N 0 0 427.432 4.003 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Nc1ccc2c(c1)OC1(CCCCC1)O2 ZINC000028367483 569409750 /nfs/dbraw/zinc/40/97/50/569409750.db2.gz IVRPGTWSUZHJBI-AWEZNQCLSA-N 0 0 427.457 4.474 50 5 IIBARN O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N1CCc2ccccc21 ZINC000002617042 569410273 /nfs/dbraw/zinc/41/02/73/569410273.db2.gz ZPGJVLRLFXSJNZ-UHFFFAOYSA-N 0 0 434.473 4.492 50 5 IIBARN Cc1cccc(N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 ZINC000002688205 569416752 /nfs/dbraw/zinc/41/67/52/569416752.db2.gz CKOLAAGLNSURKZ-OAHLLOKOSA-N 0 0 447.662 4.350 50 5 IIBARN O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000002682648 569416763 /nfs/dbraw/zinc/41/67/63/569416763.db2.gz NMUSALFPZBVOOR-AWEZNQCLSA-N 0 0 433.635 4.041 50 5 IIBARN COc1ccccc1-c1nn(Cn2ccc([N+](=O)[O-])n2)c(-c2ccccc2OC)c1Cl ZINC000002733426 569419694 /nfs/dbraw/zinc/41/96/94/569419694.db2.gz SSVJPXGNCXYHRC-UHFFFAOYSA-N 0 0 439.859 4.498 50 5 IIBARN Cc1nn(C)c(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)c1[N+](=O)[O-] ZINC000002798110 569422187 /nfs/dbraw/zinc/42/21/87/569422187.db2.gz YSZVAZMZUNLUQR-LLVKDONJSA-N 0 0 425.518 4.107 50 5 IIBARN COC(=O)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(Br)c1 ZINC000002849793 569423396 /nfs/dbraw/zinc/42/33/96/569423396.db2.gz YDCCYQPORWYRKU-UHFFFAOYSA-N 0 0 428.622 4.154 50 5 IIBARN O=C(CCSc1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002877355 569423828 /nfs/dbraw/zinc/42/38/28/569423828.db2.gz SWUFZGCAIDKUSE-UHFFFAOYSA-N 0 0 449.535 4.005 50 5 IIBARN C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057312584 569430816 /nfs/dbraw/zinc/43/08/16/569430816.db2.gz OLFUTZQPJKVZLP-INIZCTEOSA-N 0 0 430.468 4.076 50 5 IIBARN COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)NC1=O ZINC000002958335 569432036 /nfs/dbraw/zinc/43/20/36/569432036.db2.gz ZEPIYVFXAGRYSW-GZTJUZNOSA-N 0 0 432.479 4.390 50 5 IIBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)C(C)(C)C)CC2 ZINC000002980057 569433636 /nfs/dbraw/zinc/43/36/36/569433636.db2.gz VQYBGMZEWFSKAD-LJQANCHMSA-N 0 0 428.485 4.163 50 5 IIBARN O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003020570 569435943 /nfs/dbraw/zinc/43/59/43/569435943.db2.gz HSECKZWIBONJSR-UHFFFAOYSA-N 0 0 434.832 4.472 50 5 IIBARN O=C(NC[C@@H]1CCCO1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000003021393 569435971 /nfs/dbraw/zinc/43/59/71/569435971.db2.gz HDJWDNBAWJSSDI-AWEZNQCLSA-N 0 0 437.315 4.417 50 5 IIBARN Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCc2ccccc2)cc1 ZINC000003055989 569439073 /nfs/dbraw/zinc/43/90/73/569439073.db2.gz RFKWLRUHBYPYBR-HAVVHWLPSA-N 0 0 429.476 4.033 50 5 IIBARN COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c([N+](=O)[O-])cc1OC ZINC000003352473 569447491 /nfs/dbraw/zinc/44/74/91/569447491.db2.gz FAYXAPNMOLNTSW-VIFPVBQESA-N 0 0 443.239 4.103 50 5 IIBARN O=[N+]([O-])c1cc(CSc2nnc(COc3ccccc3Cl)o2)c2c(c1)COCO2 ZINC000003364606 569448119 /nfs/dbraw/zinc/44/81/19/569448119.db2.gz VFUDFJQLTYKZMU-UHFFFAOYSA-N 0 0 435.845 4.369 50 5 IIBARN O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058219015 569450615 /nfs/dbraw/zinc/45/06/15/569450615.db2.gz HCVHMSWUGBZOTP-QHCPKHFHSA-N 0 0 434.471 4.236 50 5 IIBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCc3ccccc32)cc1 ZINC000003614509 569455019 /nfs/dbraw/zinc/45/50/19/569455019.db2.gz QSWXXZBWEPMVLE-QHCPKHFHSA-N 0 0 447.447 4.075 50 5 IIBARN CC(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000003877478 569456815 /nfs/dbraw/zinc/45/68/15/569456815.db2.gz GWQXNPMXSAJYLH-UHFFFAOYSA-N 0 0 440.304 4.216 50 5 IIBARN COc1ccc(-c2noc(-c3sc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C)n2)cc1 ZINC000031812508 569457761 /nfs/dbraw/zinc/45/77/61/569457761.db2.gz FOXOIEGTWHMGEY-UHFFFAOYSA-N 0 0 437.437 4.338 50 5 IIBARN O=C(Sc1nnc(SC(=O)c2cccc([N+](=O)[O-])c2)s1)c1cccc([N+](=O)[O-])c1 ZINC000008430996 569464207 /nfs/dbraw/zinc/46/42/07/569464207.db2.gz SDGJQWJGONDPNH-UHFFFAOYSA-N 0 0 448.463 4.220 50 5 IIBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 ZINC000008441364 569464437 /nfs/dbraw/zinc/46/44/37/569464437.db2.gz VZHKXUAVWWROAB-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])nc21 ZINC000008441387 569464439 /nfs/dbraw/zinc/46/44/39/569464439.db2.gz DZPHDGJSTIJSAD-UHFFFAOYSA-N 0 0 442.888 4.292 50 5 IIBARN CN(CCOC(=O)c1cc2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008626665 569469452 /nfs/dbraw/zinc/46/94/52/569469452.db2.gz JQPFHNXGEJSMEQ-UHFFFAOYSA-N 0 0 436.342 4.013 50 5 IIBARN Cc1nc2cc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000008706430 569470516 /nfs/dbraw/zinc/47/05/16/569470516.db2.gz QMBXVLFNKLSHEX-UHFFFAOYSA-N 0 0 430.420 4.038 50 5 IIBARN COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000008780166 569475571 /nfs/dbraw/zinc/47/55/71/569475571.db2.gz IMPKBKYCHITKJR-JTQLQIEISA-N 0 0 440.378 4.020 50 5 IIBARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1C ZINC000008843887 569478540 /nfs/dbraw/zinc/47/85/40/569478540.db2.gz CQWNNQFSEGVEOO-SFHVURJKSA-N 0 0 430.917 4.297 50 5 IIBARN Cc1c(F)cc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1[N+](=O)[O-] ZINC000040140356 569491548 /nfs/dbraw/zinc/49/15/48/569491548.db2.gz BDLOBXNCBQGTHP-UHFFFAOYSA-N 0 0 426.473 4.309 50 5 IIBARN Cc1nn(-c2ccccc2)c2nc(-c3ccc([N+](=O)[O-])cc3)n3c4ccccc4nc3c2c1=O ZINC000009002153 569496046 /nfs/dbraw/zinc/49/60/46/569496046.db2.gz GTHAZTDCTABMER-UHFFFAOYSA-N 0 0 448.442 4.465 50 5 IIBARN Cc1nc2cc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)ccc2n1-c1ccccc1 ZINC000009120704 569504007 /nfs/dbraw/zinc/50/40/07/569504007.db2.gz KCGYRJYWHXNDDD-UHFFFAOYSA-N 0 0 445.431 4.466 50 5 IIBARN O=C(CCCNC(=O)OCc1ccccc1)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000009128738 569505492 /nfs/dbraw/zinc/50/54/92/569505492.db2.gz CHECRCDYSUHTNQ-UHFFFAOYSA-N 0 0 447.443 4.264 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1C[C@H]1CCCO1 ZINC000009159098 569508577 /nfs/dbraw/zinc/50/85/77/569508577.db2.gz VTMOELVYQOHZTE-BEFAXECRSA-N 0 0 440.839 4.079 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1C[C@H]1CCCO1 ZINC000009185533 569510143 /nfs/dbraw/zinc/51/01/43/569510143.db2.gz QTTZWQUJQJEZAK-BEFAXECRSA-N 0 0 440.839 4.079 50 5 IIBARN CCc1nc2c(c3nc4ccccc4n31)c(=O)c(C)nn2-c1ccc(Br)cc1 ZINC000009187662 569510395 /nfs/dbraw/zinc/51/03/95/569510395.db2.gz MQBBICVRPQVJQN-UHFFFAOYSA-N 0 0 434.297 4.215 50 5 IIBARN 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0 0 438.503 4.258 50 5 IIBARN COc1ccc(-n2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3c2=O)cc1 ZINC000002937560 562930769 /nfs/dbraw/zinc/93/07/69/562930769.db2.gz CBXFIXHEAPLBJC-UHFFFAOYSA-N 0 0 445.431 4.168 50 5 IIBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)c2ccccc2)cc1 ZINC000003614453 562936765 /nfs/dbraw/zinc/93/67/65/562936765.db2.gz HYKIXFONZOPOFC-JOCHJYFZSA-N 0 0 435.436 4.148 50 5 IIBARN Cc1ccc(-c2c3c(c4c(C(F)(F)F)nc5ccccc5n24)n(C)c(=O)n(C)c3=O)cc1 ZINC000003644465 562937292 /nfs/dbraw/zinc/93/72/92/562937292.db2.gz SHJDTRBBEZFRID-UHFFFAOYSA-N 0 0 438.409 4.032 50 5 IIBARN COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc2cc(Br)ccc2oc1=O ZINC000000944934 568643297 /nfs/dbraw/zinc/64/32/97/568643297.db2.gz LLZUNYYSJOTJHA-VOTSOKGWSA-N 0 0 446.209 4.031 50 5 IIBARN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000025184121 568646750 /nfs/dbraw/zinc/64/67/50/568646750.db2.gz XIVFMGORWVMAAP-ZDUSSCGKSA-N 0 0 425.963 4.135 50 5 IIBARN CC(C)CCSc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1[N+](=O)[O-] ZINC000025269822 568650687 /nfs/dbraw/zinc/65/06/87/568650687.db2.gz OWRQUPQVWDHFIH-UHFFFAOYSA-N 0 0 447.582 4.393 50 5 IIBARN O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000001058814 568654453 /nfs/dbraw/zinc/65/44/53/568654453.db2.gz ABSVSWZCMAFGEH-UHFFFAOYSA-N 0 0 439.428 4.305 50 5 IIBARN COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000001109870 568657976 /nfs/dbraw/zinc/65/79/76/568657976.db2.gz YOUCPCXVGFMMNL-UHFFFAOYSA-N 0 0 442.431 4.486 50 5 IIBARN Cc1ccccc1C1=N/C(=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1 ZINC000001116874 568659431 /nfs/dbraw/zinc/65/94/31/568659431.db2.gz HHSLWMROXIRTGK-KGENOOAVSA-N 0 0 428.400 4.467 50 5 IIBARN COc1ccc(C(=O)Oc2c(Br)c3c(cc2[N+](=O)[O-])CCCC3)cc1OC ZINC000001114519 568659455 /nfs/dbraw/zinc/65/94/55/568659455.db2.gz IALVFYQOOKSSNV-UHFFFAOYSA-N 0 0 436.258 4.473 50 5 IIBARN O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000001114835 568659611 /nfs/dbraw/zinc/65/96/11/568659611.db2.gz JMLJUFQPCVAKGE-UHFFFAOYSA-N 0 0 429.186 4.406 50 5 IIBARN Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000001127580 568659862 /nfs/dbraw/zinc/65/98/62/568659862.db2.gz QQWPFEYGCKAJGH-UHFFFAOYSA-N 0 0 433.287 4.128 50 5 IIBARN CCC(=O)c1ccc(OC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001136299 568661722 /nfs/dbraw/zinc/66/17/22/568661722.db2.gz OMMUIUUYOOYZPD-UHFFFAOYSA-N 0 0 439.445 4.240 50 5 IIBARN COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)c(OC)cc1NC(=O)c1ccccc1 ZINC000001151335 568662304 /nfs/dbraw/zinc/66/23/04/568662304.db2.gz QXUVHBGNZJRKEH-UHFFFAOYSA-N 0 0 435.436 4.425 50 5 IIBARN O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1Cl ZINC000001164404 568664051 /nfs/dbraw/zinc/66/40/51/568664051.db2.gz MTRSDIWCRUENAT-UHFFFAOYSA-N 0 0 431.857 4.301 50 5 IIBARN CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000001166156 568664790 /nfs/dbraw/zinc/66/47/90/568664790.db2.gz DDYGMZKPIZUPIJ-UHFFFAOYSA-N 0 0 447.451 4.297 50 5 IIBARN CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O ZINC000001166628 568664888 /nfs/dbraw/zinc/66/48/88/568664888.db2.gz PLBDOWXYIGYAKJ-NVNXTCNLSA-N 0 0 436.829 4.108 50 5 IIBARN O=C(Cc1cccc2ccccc21)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000015391688 568761676 /nfs/dbraw/zinc/76/16/76/568761676.db2.gz DPDMYBNMVDSZIG-UHFFFAOYSA-N 0 0 432.505 4.249 50 5 IIBARN Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000001311072 568779454 /nfs/dbraw/zinc/77/94/54/568779454.db2.gz RIZHJJGCRGJWEW-FQEVSTJZSA-N 0 0 431.379 4.294 50 5 IIBARN CC(C)NC(=O)c1ccc(N2CCO[C@H](c3ccc(Br)cc3)C2)c([N+](=O)[O-])c1 ZINC000084620610 568799245 /nfs/dbraw/zinc/79/92/45/568799245.db2.gz SYFHTEBYYOAWFN-IBGZPJMESA-N 0 0 448.317 4.073 50 5 IIBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCc1c[nH]c2ccc(OCc3ccccc3)cc12 ZINC000001510521 568836411 /nfs/dbraw/zinc/83/64/11/568836411.db2.gz IBDIDCOSYAZXTL-UHFFFAOYSA-N 0 0 441.443 4.494 50 5 IIBARN COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccccc3[N+](=O)[O-])sc2c1 ZINC000015868215 568851007 /nfs/dbraw/zinc/85/10/07/568851007.db2.gz ZAZKGDLUYLQROX-CQSZACIVSA-N 0 0 435.465 4.181 50 5 IIBARN O=C(Nc1nc(-c2c[nH]c3ccccc32)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016050875 568869014 /nfs/dbraw/zinc/86/90/14/568869014.db2.gz OPTDIIBCPAENDH-UHFFFAOYSA-N 0 0 449.492 4.289 50 5 IIBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2)cc1 ZINC000016293701 568875536 /nfs/dbraw/zinc/87/55/36/568875536.db2.gz BAIOYBVAGQKPNO-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000006319601 568886600 /nfs/dbraw/zinc/88/66/00/568886600.db2.gz VOTDRJWGECFDHA-INIZCTEOSA-N 0 0 425.485 4.332 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137801978 568893125 /nfs/dbraw/zinc/89/31/25/568893125.db2.gz CLIMOTQQSMRZOD-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N[C@@H](Cc1ccccc1)c1ccccc1 ZINC000013004119 568898723 /nfs/dbraw/zinc/89/87/23/568898723.db2.gz DIPJQERYYOGUJX-NRFANRHFSA-N 0 0 445.475 4.383 50 5 IIBARN O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000010218909 569153633 /nfs/dbraw/zinc/15/36/33/569153633.db2.gz QHXZWBMDMULBSB-UHFFFAOYSA-N 0 0 449.485 4.050 50 5 IIBARN Cc1[nH]nc2c1[C@H](c1ccccc1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2 ZINC000017094370 569172523 /nfs/dbraw/zinc/17/25/23/569172523.db2.gz LVCLOOPMZIWDNJ-KRWDZBQOSA-N 0 0 425.408 4.017 50 5 IIBARN COc1ccc2c3ccc(OC(=O)CCCNC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000002152137 569187287 /nfs/dbraw/zinc/18/72/87/569187287.db2.gz WEJORZBBOCPCBI-UHFFFAOYSA-N 0 0 441.480 4.474 50 5 biogenic IIBARN C[C@H]1C(=O)N(c2ccc(Oc3ccccc3)cc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000037520664 569198258 /nfs/dbraw/zinc/19/82/58/569198258.db2.gz YCIVWOYSMWOQSD-KRWDZBQOSA-N 0 0 431.448 4.265 50 5 IIBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CC(C)C)c3=O)cc1 ZINC000002257707 569215342 /nfs/dbraw/zinc/21/53/42/569215342.db2.gz WDSJIZAFFCWGRT-UHFFFAOYSA-N 0 0 441.491 4.116 50 5 IIBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)c1 ZINC000002256719 569216982 /nfs/dbraw/zinc/21/69/82/569216982.db2.gz WQSVQEOVLRAQCF-IBGZPJMESA-N 0 0 439.519 4.388 50 5 IIBARN O=C(Nn1c(=O)c2ccccc2nc1-c1ccc(F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027528047 569263469 /nfs/dbraw/zinc/26/34/69/569263469.db2.gz FIRLAXFBVQLITB-UHFFFAOYSA-N 0 0 438.802 4.148 50 5 IIBARN CCCCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(OC)c(OC)cc12 ZINC000002304256 569271500 /nfs/dbraw/zinc/27/15/00/569271500.db2.gz QUUDSOQLPYBPOE-UHFFFAOYSA-N 0 0 446.463 4.264 50 5 IIBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c1=O ZINC000002302456 569271527 /nfs/dbraw/zinc/27/15/27/569271527.db2.gz LGIJFJIZOVPIKJ-UHFFFAOYSA-N 0 0 433.899 4.282 50 5 IIBARN COc1ccc2c(c1)oc1nc(-c3cccs3)n(CCc3ccccc3)c(=O)c1c2=O ZINC000002325312 569274326 /nfs/dbraw/zinc/27/43/26/569274326.db2.gz ZKPPRVWQQVSUQS-UHFFFAOYSA-N 0 0 430.485 4.483 50 5 IIBARN CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCCc4ccccc4)n23)CO1 ZINC000002372765 569289133 /nfs/dbraw/zinc/28/91/33/569289133.db2.gz VBFLPFYDWIJCOR-UHFFFAOYSA-N 0 0 436.566 4.173 50 5 IIBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000009088494 569293679 /nfs/dbraw/zinc/29/36/79/569293679.db2.gz KLJJDVIXACENOU-UHFFFAOYSA-N 0 0 434.271 4.498 50 5 IIBARN CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000009304867 569295282 /nfs/dbraw/zinc/29/52/82/569295282.db2.gz TXMHROLYZZUTSY-CQSZACIVSA-N 0 0 441.513 4.157 50 5 IIBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c1=O ZINC000002400144 569299207 /nfs/dbraw/zinc/29/92/07/569299207.db2.gz FQYXDUQKWYJMLT-ZDUSSCGKSA-N 0 0 427.464 4.292 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c1=O ZINC000002426165 569302457 /nfs/dbraw/zinc/30/24/57/569302457.db2.gz CEKYLVQXENSRLP-UHFFFAOYSA-N 0 0 447.926 4.423 50 5 IIBARN Cc1ccc(NC(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000013146380 569311951 /nfs/dbraw/zinc/31/19/51/569311951.db2.gz ZXMSRJUIJYWEOJ-UHFFFAOYSA-N 0 0 447.658 4.424 50 5 IIBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1O ZINC000079190130 569327923 /nfs/dbraw/zinc/32/79/23/569327923.db2.gz WUZPGMPPROAAEF-UHFFFAOYSA-N 0 0 435.436 4.300 50 5 biogenic IIBARN O=[N+]([O-])c1ccc(Cn2c3ccccc3nc2Sc2nnnn2-c2ccccc2)cc1 ZINC000020032007 569332465 /nfs/dbraw/zinc/33/24/65/569332465.db2.gz BOGNYJAFHXSGEU-UHFFFAOYSA-N 0 0 429.465 4.120 50 5 IIBARN O=c1c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000020138968 569336126 /nfs/dbraw/zinc/33/61/26/569336126.db2.gz BCKHQCGRHMJYNU-UHFFFAOYSA-N 0 0 447.394 4.189 50 5 IIBARN Cc1cccc2c1-c1sc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc1CO2 ZINC000020355755 569361397 /nfs/dbraw/zinc/36/13/97/569361397.db2.gz MKOMCNYROZCWQU-UHFFFAOYSA-N 0 0 435.505 4.487 50 5 IIBARN CCc1cc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2ccccc2n1 ZINC000095997568 569378935 /nfs/dbraw/zinc/37/89/35/569378935.db2.gz SLBVZGKRIGEHQF-UHFFFAOYSA-N 0 0 434.481 4.237 50 5 IIBARN CCCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1 ZINC000096276973 569388665 /nfs/dbraw/zinc/38/86/65/569388665.db2.gz PAEDERVODDHZHY-UHFFFAOYSA-N 0 0 438.484 4.033 50 5 IIBARN Cn1cc([C@H](CC(=O)NCCc2ccccn2)c2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000096278307 569389096 /nfs/dbraw/zinc/38/90/96/569389096.db2.gz LWVAABTUQXOSRX-OAQYLSRUSA-N 0 0 428.492 4.362 50 5 IIBARN COc1ccc(-c2noc(CCN(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000096293460 569391587 /nfs/dbraw/zinc/39/15/87/569391587.db2.gz FQSDVHJHZXWFQP-UHFFFAOYSA-N 0 0 448.435 4.132 50 5 IIBARN O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000055539468 569406925 /nfs/dbraw/zinc/40/69/25/569406925.db2.gz SKOKAPJJKDZHSP-UHFFFAOYSA-N 0 0 427.464 4.213 50 5 IIBARN Cc1sc2ncn3nc(-c4cccc(Cn5cc(Cl)c([N+](=O)[O-])n5)c4)nc3c2c1C ZINC000002731239 569419423 /nfs/dbraw/zinc/41/94/23/569419423.db2.gz URVPFJSUOUXDEO-UHFFFAOYSA-N 0 0 439.888 4.429 50 5 IIBARN Cc1ccc(Sc2cc(NC(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)cc1 ZINC000002805276 569422688 /nfs/dbraw/zinc/42/26/88/569422688.db2.gz DXWNGNDHSAGTBR-CQSZACIVSA-N 0 0 441.469 4.434 50 5 IIBARN CCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000002823393 569423010 /nfs/dbraw/zinc/42/30/10/569423010.db2.gz XNQSICXXHIHNQY-FQEVSTJZSA-N 0 0 437.481 4.393 50 5 IIBARN Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002836298 569423118 /nfs/dbraw/zinc/42/31/18/569423118.db2.gz CZBCUGVDWNWZBA-UHFFFAOYSA-N 0 0 433.287 4.128 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000226975383 569430525 /nfs/dbraw/zinc/43/05/25/569430525.db2.gz NFJLOKYKERBPCB-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN COc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000003231640 569442292 /nfs/dbraw/zinc/44/22/92/569442292.db2.gz UJIYGTWYLSQDHR-UHFFFAOYSA-N 0 0 433.631 4.359 50 5 IIBARN C[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)n1cnc2ccc([N+](=O)[O-])cc2c1=O ZINC000003260609 569443227 /nfs/dbraw/zinc/44/32/27/569443227.db2.gz VCURLHIXEGMUNC-QMMMGPOBSA-N 0 0 441.658 4.465 50 5 IIBARN O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NC[C@H](c1c(F)cccc1Cl)N1CCCC1 ZINC000058008756 569444456 /nfs/dbraw/zinc/44/44/56/569444456.db2.gz XZKNMXGJCRVWQL-HXUWFJFHSA-N 0 0 444.894 4.295 50 5 IIBARN CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 ZINC000003308258 569445269 /nfs/dbraw/zinc/44/52/69/569445269.db2.gz BCJRSJJRHFJVTB-QWHCGFSZSA-N 0 0 432.498 4.364 50 5 IIBARN Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 ZINC000003451191 569451667 /nfs/dbraw/zinc/45/16/67/569451667.db2.gz IRTULUVOOUNQLF-UHFFFAOYSA-N 0 0 448.431 4.379 50 5 IIBARN Cn1c2c(c(-c3ccccc3)n3c2c(Cc2ccccc2)nc2ccccc23)c(=O)n(C)c1=O ZINC000003644431 569455580 /nfs/dbraw/zinc/45/55/80/569455580.db2.gz AMYUSFBSINBTNE-UHFFFAOYSA-N 0 0 446.510 4.296 50 5 IIBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NCc1ccc2c(c1)OCO2 ZINC000008760783 569474225 /nfs/dbraw/zinc/47/42/25/569474225.db2.gz NCWGWWIDZLMHSG-UHFFFAOYSA-N 0 0 442.500 4.173 50 5 IIBARN COc1ccc(OC)c(-n2c3ncn(C4CCCC4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000008834530 569477886 /nfs/dbraw/zinc/47/78/86/569477886.db2.gz DGZUNOJRBRCDRY-UHFFFAOYSA-N 0 0 441.491 4.416 50 5 IIBARN O=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000008922427 569486921 /nfs/dbraw/zinc/48/69/21/569486921.db2.gz RWGRXYWDBFQQMU-VWLOTQADSA-N 0 0 430.460 4.035 50 5 IIBARN Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1NS(=O)(=O)c1ccccc1 ZINC000040106680 569488436 /nfs/dbraw/zinc/48/84/36/569488436.db2.gz BTLRCWMMIHDDPI-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN COc1ccc(NS(=O)(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000009136859 569507159 /nfs/dbraw/zinc/50/71/59/569507159.db2.gz VETSQNFMVJGRFF-UHFFFAOYSA-N 0 0 442.453 4.048 50 5 IIBARN 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IIBARN O=[N+]([O-])c1cc(-c2noc(-c3ccncc3)n2)ccc1N1CCN(c2ccccc2F)CC1 ZINC000020894402 527324392 /nfs/dbraw/zinc/32/43/92/527324392.db2.gz LCZMTXZCOSSELQ-UHFFFAOYSA-N 0 0 446.442 4.173 50 5 IIBARN O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)OCc1ccco1)c1ccccc1Cl ZINC000015944886 527434687 /nfs/dbraw/zinc/43/46/87/527434687.db2.gz DZIPQCNYPMSHSR-UNOMPAQXSA-N 0 0 426.812 4.356 50 5 IIBARN Cc1nc(CN2CCN(C(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)CC2)cs1 ZINC000032760163 556320604 /nfs/dbraw/zinc/32/06/04/556320604.db2.gz YHMOIVMZNZRNGY-UHFFFAOYSA-N 0 0 437.525 4.061 50 5 IIBARN O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccccc1 ZINC000004558635 556457306 /nfs/dbraw/zinc/45/73/06/556457306.db2.gz KVPHUZMWQRXQBC-AWEZNQCLSA-N 0 0 447.731 4.008 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000015972394 556570001 /nfs/dbraw/zinc/57/00/01/556570001.db2.gz UCKQUOYGFUKWRC-WPWBMXPQSA-N 0 0 445.450 4.110 50 5 IIBARN CS(=O)(=O)c1ccc2nc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1 ZINC000011847412 556660167 /nfs/dbraw/zinc/66/01/67/556660167.db2.gz WBYBASSAZWUXKA-UHFFFAOYSA-N 0 0 433.492 4.075 50 5 IIBARN COc1cc(OC)c(C2=CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)c(OC)c1 ZINC000011918557 556674805 /nfs/dbraw/zinc/67/48/05/556674805.db2.gz KFHHSJULBNUUGG-UHFFFAOYSA-N 0 0 432.860 4.204 50 5 IIBARN COc1cc(OC)c(C2=CCN(C(=O)c3cc(SC)ccc3[N+](=O)[O-])CC2)c(OC)c1 ZINC000011918961 556675025 /nfs/dbraw/zinc/67/50/25/556675025.db2.gz JDGLMAVVEUOZNS-UHFFFAOYSA-N 0 0 444.509 4.272 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O ZINC000013838525 556745299 /nfs/dbraw/zinc/74/52/99/556745299.db2.gz CLXQTBXQLSBKLT-UHFFFAOYSA-N 0 0 427.844 4.429 50 5 IIBARN COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000046012221 557018481 /nfs/dbraw/zinc/01/84/81/557018481.db2.gz DSAPIQCCLUKKCZ-UHFFFAOYSA-N 0 0 446.419 4.338 50 5 IIBARN C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1F 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IIBARN COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c([C@H]1OCCS1)nn2-c1ccccc1 ZINC000001102673 562920462 /nfs/dbraw/zinc/92/04/62/562920462.db2.gz KOIQELYDMNKNLV-FQEVSTJZSA-N 0 0 445.522 4.351 50 5 IIBARN O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000002776287 562930155 /nfs/dbraw/zinc/93/01/55/562930155.db2.gz VLNCBDSRYYVWNF-UHFFFAOYSA-N 0 0 427.416 4.487 50 5 aggregator IIBARN O=C(NC(NC(=O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1)c1c(F)cccc1F ZINC000003377270 562935050 /nfs/dbraw/zinc/93/50/50/562935050.db2.gz ZIMCWHFQXYDESE-UHFFFAOYSA-N 0 0 447.344 4.010 50 5 IIBARN O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000008666721 562960515 /nfs/dbraw/zinc/96/05/15/562960515.db2.gz AHERGBQTUAODOW-UHFFFAOYSA-N 0 0 426.325 4.343 50 5 IIBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000008682559 562961762 /nfs/dbraw/zinc/96/17/62/562961762.db2.gz HLBLYTOACCAWND-UHFFFAOYSA-N 0 0 443.391 4.358 50 5 IIBARN C[C@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009703137 562975558 /nfs/dbraw/zinc/97/55/58/562975558.db2.gz RIVTUONBONIVAX-INIZCTEOSA-N 0 0 447.447 4.055 50 5 IIBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1ccccc1 ZINC000058134064 563143410 /nfs/dbraw/zinc/14/34/10/563143410.db2.gz JONDLNVSTVOSTR-UHFFFAOYSA-N 0 0 439.500 4.036 50 5 IIBARN Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3c2=O)cc1 ZINC000000999938 568648258 /nfs/dbraw/zinc/64/82/58/568648258.db2.gz SAEHKRFIXVBZFN-UHFFFAOYSA-N 0 0 428.448 4.227 50 5 IIBARN Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)n2C)c(C)c1[N+](=O)[O-] ZINC000001038234 568653770 /nfs/dbraw/zinc/65/37/70/568653770.db2.gz GVFRQFRWGJYVGP-UHFFFAOYSA-N 0 0 427.317 4.184 50 5 IIBARN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1C ZINC000001071223 568654778 /nfs/dbraw/zinc/65/47/78/568654778.db2.gz LFBOZUHIDFIBMI-UHFFFAOYSA-N 0 0 438.303 4.110 50 5 IIBARN CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)N(C)C1=S ZINC000001106995 568657953 /nfs/dbraw/zinc/65/79/53/568657953.db2.gz FKFUMTZUVDTEQK-BOPFTXTBSA-N 0 0 431.901 4.247 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1C ZINC000001128543 568659700 /nfs/dbraw/zinc/65/97/00/568659700.db2.gz FNAQCQUWEZYWHT-UHFFFAOYSA-N 0 0 439.493 4.194 50 5 IIBARN CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](C)C2 ZINC000001102462 568660308 /nfs/dbraw/zinc/66/03/08/568660308.db2.gz AAPNBNIFRXOTLW-GFCCVEGCSA-N 0 0 432.498 4.284 50 5 IIBARN CCOC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001148946 568661057 /nfs/dbraw/zinc/66/10/57/568661057.db2.gz ZDWSENAIXMXVQU-UHFFFAOYSA-N 0 0 433.420 4.276 50 5 IIBARN O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1[N+](=O)[O-] ZINC000001156606 568663897 /nfs/dbraw/zinc/66/38/97/568663897.db2.gz YQFOWYOWNMLHFB-UHFFFAOYSA-N 0 0 435.299 4.348 50 5 IIBARN CCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000025559655 568735662 /nfs/dbraw/zinc/73/56/62/568735662.db2.gz GDTVXDOCXGEJAZ-CYBMUJFWSA-N 0 0 441.768 4.274 50 5 IIBARN Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001185883 568736003 /nfs/dbraw/zinc/73/60/03/568736003.db2.gz SQNPSVBDAWWSCP-UHFFFAOYSA-N 0 0 434.477 4.282 50 5 IIBARN CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000001220596 568741785 /nfs/dbraw/zinc/74/17/85/568741785.db2.gz JSUQCJXAZBZFFX-UHFFFAOYSA-N 0 0 433.530 4.150 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1C ZINC000015529216 568797007 /nfs/dbraw/zinc/79/70/07/568797007.db2.gz PLOZAAPTRHZCMH-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN COc1ccccc1N1CCN(c2ccc(-c3nc(-c4ccco4)no3)cc2[N+](=O)[O-])CC1 ZINC000015833908 568842378 /nfs/dbraw/zinc/84/23/78/568842378.db2.gz UDMDNSLKMIPZMV-UHFFFAOYSA-N 0 0 447.451 4.240 50 5 IIBARN O=[N+]([O-])c1cc(-c2nc(-c3cccnc3)no2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000015833837 568842412 /nfs/dbraw/zinc/84/24/12/568842412.db2.gz SJRNDEPXOKQPQA-UHFFFAOYSA-N 0 0 442.479 4.029 50 5 IIBARN CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N(CC)CC)cc1 ZINC000016115167 568870800 /nfs/dbraw/zinc/87/08/00/568870800.db2.gz VHUUFLZVTZMZFZ-OQKWZONESA-N 0 0 439.512 4.413 50 5 IIBARN O=C(CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000016213097 568873280 /nfs/dbraw/zinc/87/32/80/568873280.db2.gz YXGBBBJGBZWELN-UHFFFAOYSA-N 0 0 425.224 4.046 50 5 IIBARN Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1-c1ccccc1 ZINC000016381562 568885701 /nfs/dbraw/zinc/88/57/01/568885701.db2.gz HWQWMEQQCIXEAA-UHFFFAOYSA-N 0 0 435.465 4.475 50 5 IIBARN O=C(NC(=S)Nc1cccc2ncccc21)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016383848 568886276 /nfs/dbraw/zinc/88/62/76/568886276.db2.gz MEDCHRBOXCZFEK-UHFFFAOYSA-N 0 0 435.509 4.260 50 5 IIBARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n2CC ZINC000006346274 568893167 /nfs/dbraw/zinc/89/31/67/568893167.db2.gz QPDGDYQDQNEWDM-UHFFFAOYSA-N 0 0 448.570 4.287 50 5 IIBARN CCOC(=O)c1c(C)c(C(=O)OC(C)C)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000001810771 568909695 /nfs/dbraw/zinc/90/96/95/568909695.db2.gz DQZWXHHZFXNASM-UHFFFAOYSA-N 0 0 434.470 4.267 50 5 IIBARN O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001817601 568915683 /nfs/dbraw/zinc/91/56/83/568915683.db2.gz SHVZIBJUNKMITA-UHFFFAOYSA-N 0 0 435.417 4.088 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000016513370 568920416 /nfs/dbraw/zinc/92/04/16/568920416.db2.gz NLZBFONSLXHNSQ-UHFFFAOYSA-N 0 0 431.857 4.301 50 5 IIBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1cccnc1 ZINC000008792343 568927126 /nfs/dbraw/zinc/92/71/26/568927126.db2.gz ZYLBZLASXLKLMM-MRXNPFEDSA-N 0 0 448.482 4.071 50 5 biogenic IIBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCCc1ccccc1 ZINC000008792404 568927314 /nfs/dbraw/zinc/92/73/14/568927314.db2.gz HGXZBMUJRXHMPP-UHFFFAOYSA-N 0 0 447.494 4.330 50 5 biogenic IIBARN Cn1cc(-c2nnc(NCc3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)o2)cn1 ZINC000170607125 569144016 /nfs/dbraw/zinc/14/40/16/569144016.db2.gz XTHNPORVWBLEKU-UHFFFAOYSA-N 0 0 426.820 4.436 50 5 IIBARN CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000016741433 569160683 /nfs/dbraw/zinc/16/06/83/569160683.db2.gz GQUSQLCADYLRBM-KRWDZBQOSA-N 0 0 448.460 4.426 50 5 IIBARN COC(=O)c1c(C)c(C(=O)Nc2ccccc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002072006 569162163 /nfs/dbraw/zinc/16/21/63/569162163.db2.gz PNLZBZVLGQCPIX-UHFFFAOYSA-N 0 0 439.449 4.256 50 5 IIBARN O=[N+]([O-])c1cccc(CN2CCN(c3cc(Oc4ccc(Cl)cc4)ncn3)CC2)c1 ZINC000037357083 569166702 /nfs/dbraw/zinc/16/67/02/569166702.db2.gz JXMFQSIDYOIRKO-UHFFFAOYSA-N 0 0 425.876 4.153 50 5 IIBARN COc1ccc2c3ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc3oc(=O)c2c1 ZINC000002095977 569179328 /nfs/dbraw/zinc/17/93/28/569179328.db2.gz YAHPBMWWRFYGDA-FQEVSTJZSA-N 0 0 441.480 4.410 50 5 biogenic IIBARN Cc1cn2c(nc3ccccc3c2=O)nc1Nc1ccccc1C(=O)NCc1ccccc1 ZINC000002101347 569179839 /nfs/dbraw/zinc/17/98/39/569179839.db2.gz UBCYQFUYTIUYTQ-UHFFFAOYSA-N 0 0 435.487 4.225 50 5 biogenic IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000027530870 569265423 /nfs/dbraw/zinc/26/54/23/569265423.db2.gz WNSAMKSARJSDML-JTQLQIEISA-N 0 0 438.665 4.002 50 5 IIBARN COc1ccccc1-c1c(=O)c2ccccc2n(C)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002347742 569281038 /nfs/dbraw/zinc/28/10/38/569281038.db2.gz ADVZUODNZYQXIF-UHFFFAOYSA-N 0 0 429.432 4.375 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3Cl)c2ncn1C[C@@H]1CCCO1 ZINC000002376182 569289376 /nfs/dbraw/zinc/28/93/76/569289376.db2.gz JONIASKJXLCOJR-INIZCTEOSA-N 0 0 445.910 4.175 50 5 IIBARN O=c1oc(-c2ccc([N+](=O)[O-])cc2Cl)nc2ccc(I)cc12 ZINC000009095031 569293699 /nfs/dbraw/zinc/29/36/99/569293699.db2.gz JKARWIYXVOJJJX-UHFFFAOYSA-N 0 0 428.569 4.021 50 5 IIBARN O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000009371659 569295846 /nfs/dbraw/zinc/29/58/46/569295846.db2.gz WAQXUYFTMRLMTR-NRFANRHFSA-N 0 0 432.432 4.074 50 5 IIBARN O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000009720910 569297840 /nfs/dbraw/zinc/29/78/40/569297840.db2.gz FHDYUTYMLGNYHH-UHFFFAOYSA-N 0 0 438.720 4.336 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000013137125 569311370 /nfs/dbraw/zinc/31/13/70/569311370.db2.gz QZLOUPPDRMUCPU-UHFFFAOYSA-N 0 0 443.456 4.201 50 5 IIBARN Cc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)nnc3c2c1 ZINC000013389636 569315308 /nfs/dbraw/zinc/31/53/08/569315308.db2.gz GGTVLAFUSPAHCV-UHFFFAOYSA-N 0 0 428.861 4.107 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C)c3ccccc3C2c2ccccc21 ZINC000019631549 569324004 /nfs/dbraw/zinc/32/40/04/569324004.db2.gz AUNLCGUAATWYMO-QQNJPBSNSA-N 0 0 440.455 4.174 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C)c3ccccc3C2c2ccccc21 ZINC000019631543 569324021 /nfs/dbraw/zinc/32/40/21/569324021.db2.gz AUNLCGUAATWYMO-VUUXHMSQSA-N 0 0 440.455 4.174 50 5 IIBARN O=c1c2c3c(sc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccccc1)CCCC3 ZINC000020130990 569335333 /nfs/dbraw/zinc/33/53/33/569335333.db2.gz GLFBCTBHUZSWQA-UHFFFAOYSA-N 0 0 447.516 4.108 50 5 IIBARN CCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21 ZINC000020320594 569360271 /nfs/dbraw/zinc/36/02/71/569360271.db2.gz JASXGMPGQMUYES-UHFFFAOYSA-N 0 0 425.510 4.356 50 5 IIBARN O=C(Nc1cccc(-c2cnco2)c1)c1cc(I)cc([N+](=O)[O-])c1 ZINC000095451674 569367907 /nfs/dbraw/zinc/36/79/07/569367907.db2.gz ODRNJLSHQGKSII-UHFFFAOYSA-N 0 0 435.177 4.107 50 5 IIBARN CC(C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000096277061 569388782 /nfs/dbraw/zinc/38/87/82/569388782.db2.gz FDTVFRUSWYMPOB-UHFFFAOYSA-N 0 0 444.875 4.157 50 5 IIBARN CCCCN1c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2S(=O)(=O)N=C1CCC ZINC000096288411 569390471 /nfs/dbraw/zinc/39/04/71/569390471.db2.gz GIUXPZQDMVBWAU-UHFFFAOYSA-N 0 0 444.513 4.355 50 5 IIBARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1 ZINC000002503833 569406059 /nfs/dbraw/zinc/40/60/59/569406059.db2.gz PWDDKUXYMJEAHQ-UHFFFAOYSA-N 0 0 437.477 4.389 50 5 IIBARN O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc21)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000002629604 569412149 /nfs/dbraw/zinc/41/21/49/569412149.db2.gz VUJACQSZDKMBLW-UHFFFAOYSA-N 0 0 435.367 4.338 50 5 IIBARN Cc1nn(Cc2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)c(C)c1[N+](=O)[O-] ZINC000002798033 569421678 /nfs/dbraw/zinc/42/16/78/569421678.db2.gz ZFJNLIOCIULXJB-ZDUSSCGKSA-N 0 0 439.545 4.260 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(=O)/C=C/c2ccccc2)s1 ZINC000002818950 569422919 /nfs/dbraw/zinc/42/29/19/569422919.db2.gz QMYUOZGYQCJWJM-JXMROGBWSA-N 0 0 428.495 4.399 50 5 IIBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1nccs1 ZINC000002842844 569423303 /nfs/dbraw/zinc/42/33/03/569423303.db2.gz YNMDOHSPWHKPTH-UHFFFAOYSA-N 0 0 438.494 4.030 50 5 IIBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)NC1CCCCC1 ZINC000002849097 569423334 /nfs/dbraw/zinc/42/33/34/569423334.db2.gz FJRVZMDYWUWPBQ-UHFFFAOYSA-N 0 0 437.525 4.384 50 5 IIBARN COc1ccc(CCN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1OC ZINC000002944686 569426874 /nfs/dbraw/zinc/42/68/74/569426874.db2.gz IUOGBEJQZLEXIJ-UHFFFAOYSA-N 0 0 448.431 4.243 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000002979402 569433392 /nfs/dbraw/zinc/43/33/92/569433392.db2.gz SISHBXCQWSFQKJ-UHFFFAOYSA-N 0 0 433.795 4.402 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2)c1 ZINC000003014388 569435467 /nfs/dbraw/zinc/43/54/67/569435467.db2.gz LLDXYTWTSYXTPO-UHFFFAOYSA-N 0 0 432.841 4.268 50 5 IIBARN CCc1cccc(CC)c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057508550 569438374 /nfs/dbraw/zinc/43/83/74/569438374.db2.gz YMBYBOQNLHKUAP-UHFFFAOYSA-N 0 0 447.539 4.029 50 5 IIBARN O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc([N+](=O)[O-])o1 ZINC000003226425 569442158 /nfs/dbraw/zinc/44/21/58/569442158.db2.gz ZPSCJKZAOZEGMN-UHFFFAOYSA-N 0 0 441.206 4.168 50 5 IIBARN COC(=O)c1cc(C(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)cc([N+](=O)[O-])c1 ZINC000003230757 569442301 /nfs/dbraw/zinc/44/23/01/569442301.db2.gz NLUTYCVBOXKQOF-JOCHJYFZSA-N 0 0 444.871 4.145 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1(c2ccccc2F)CCCC1 ZINC000003247726 569442800 /nfs/dbraw/zinc/44/28/00/569442800.db2.gz KAOCWAVGPTWQTP-CQSZACIVSA-N 0 0 430.432 4.125 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c2ccccc2nc2c1CCCC2 ZINC000003254959 569443042 /nfs/dbraw/zinc/44/30/42/569443042.db2.gz ZYZAJIXVZNHCDH-AWEZNQCLSA-N 0 0 449.463 4.214 50 5 IIBARN CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(C)C ZINC000003359947 569447793 /nfs/dbraw/zinc/44/77/93/569447793.db2.gz VPGYNGDCIFPKFH-UHFFFAOYSA-N 0 0 440.525 4.031 50 5 IIBARN CCOC(=O)C[C@@H](NC(=O)CCCc1cn(C)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000003623473 569455117 /nfs/dbraw/zinc/45/51/17/569455117.db2.gz NAJYEMZILDOAGU-OAQYLSRUSA-N 0 0 437.496 4.220 50 5 IIBARN O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000003877983 569456800 /nfs/dbraw/zinc/45/68/00/569456800.db2.gz LLJTUFQKFRJZJA-CQSZACIVSA-N 0 0 433.635 4.041 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003995328 569457512 /nfs/dbraw/zinc/45/75/12/569457512.db2.gz VUVDZWMENFSMAM-CJJXOWLNSA-N 0 0 435.480 4.394 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)C=Cc1ccc(Cl)cc1Cl ZINC000004090952 569458865 /nfs/dbraw/zinc/45/88/65/569458865.db2.gz KWVLISOXGZDJOP-XVNBXDOJSA-N 0 0 426.281 4.437 50 5 IIBARN CCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000229545787 569460882 /nfs/dbraw/zinc/46/08/82/569460882.db2.gz FXRKALUPBVTLJQ-WGCCWKFJSA-N 0 0 435.480 4.394 50 5 IIBARN Cc1cc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1C ZINC000008310407 569462562 /nfs/dbraw/zinc/46/25/62/569462562.db2.gz HUOGBXIMILEOJB-IBGZPJMESA-N 0 0 425.485 4.149 50 5 IIBARN COc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 ZINC000008741847 569472840 /nfs/dbraw/zinc/47/28/40/569472840.db2.gz QYBMHOHOBFFIIK-HNNXBMFYSA-N 0 0 441.387 4.064 50 5 IIBARN O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1 ZINC000008871023 569480662 /nfs/dbraw/zinc/48/06/62/569480662.db2.gz XTBOESQAIMAARO-UHFFFAOYSA-N 0 0 425.404 4.332 50 5 IIBARN CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000008987639 569494911 /nfs/dbraw/zinc/49/49/11/569494911.db2.gz WSBWHYCVQCEECS-CYBMUJFWSA-N 0 0 441.465 4.301 50 5 IIBARN Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009159818 569508696 /nfs/dbraw/zinc/50/86/96/569508696.db2.gz FFFRFYPKCIYMLL-SFHVURJKSA-N 0 0 437.795 4.401 50 5 IIBARN CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000009287197 569519246 /nfs/dbraw/zinc/51/92/46/569519246.db2.gz ZQAKKGYBVRWQHD-HKWRFOASSA-N 0 0 438.443 4.201 50 5 IIBARN C[C@@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(=O)c2ccccc2)n31 ZINC000009292204 569520003 /nfs/dbraw/zinc/52/00/03/569520003.db2.gz OMADAUZCPFMPOT-GFCCVEGCSA-N 0 0 434.550 4.087 50 5 IIBARN COc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1c2ccc(C)cc2C(=O)C1=O ZINC000009433808 569534635 /nfs/dbraw/zinc/53/46/35/569534635.db2.gz WAMREWRTQRQCRS-UHFFFAOYSA-N 0 0 436.471 4.284 50 5 IIBARN Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ncnc4sccc43)cc2)cc1[N+](=O)[O-] ZINC000009492636 569540624 /nfs/dbraw/zinc/54/06/24/569540624.db2.gz CKAZVZWKGYNMST-UHFFFAOYSA-N 0 0 441.494 4.452 50 5 IIBARN COc1cc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000009492843 569540652 /nfs/dbraw/zinc/54/06/52/569540652.db2.gz BZLSGIMGGHATKE-UHFFFAOYSA-N 0 0 434.448 4.226 50 5 IIBARN NS(=O)(=O)c1ccc(SC(c2ccc(F)cc2)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000009506951 569541879 /nfs/dbraw/zinc/54/18/79/569541879.db2.gz MTMQKDVVHZZUQZ-UHFFFAOYSA-N 0 0 436.461 4.402 50 5 IIBARN CNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000009507154 569541934 /nfs/dbraw/zinc/54/19/34/569541934.db2.gz HDKRJEZRCXKZJS-UHFFFAOYSA-N 0 0 431.754 4.104 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ncnc2scc(-c3ccccc3)c21 ZINC000009509751 569542635 /nfs/dbraw/zinc/54/26/35/569542635.db2.gz VSGPXESRZKUTRO-UHFFFAOYSA-N 0 0 436.449 4.293 50 5 IIBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 ZINC000009540124 569545725 /nfs/dbraw/zinc/54/57/25/569545725.db2.gz YLJDZPOCVYJIPM-FQEVSTJZSA-N 0 0 436.399 4.261 50 5 IIBARN O=C(C[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000009546862 569546345 /nfs/dbraw/zinc/54/63/45/569546345.db2.gz OLGZUKXNXJIULP-HJKZNEBBSA-N 0 0 428.444 4.115 50 5 IIBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ncc(C(F)(F)F)cc1Cl ZINC000009630515 569553660 /nfs/dbraw/zinc/55/36/60/569553660.db2.gz WEOHMUZZNGAFDA-UHFFFAOYSA-N 0 0 431.783 4.269 50 5 IIBARN Cc1ccc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)cc1[N+](=O)[O-] ZINC000010186544 569578347 /nfs/dbraw/zinc/57/83/47/569578347.db2.gz YNRSCSXWEGKSQK-UHFFFAOYSA-N 0 0 432.411 4.302 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-] ZINC000002850488 132257594 /nfs/dbraw/zinc/25/75/94/132257594.db2.gz DCASAJHKWBVVMV-UHFFFAOYSA-N 0 0 442.541 4.357 50 5 aggregator IIBARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1 ZINC000003648809 132266905 /nfs/dbraw/zinc/26/69/05/132266905.db2.gz GGZHGEGVVSUXBL-UHFFFAOYSA-N 0 0 442.907 4.239 50 5 IIBARN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000008385862 132281108 /nfs/dbraw/zinc/28/11/08/132281108.db2.gz JZASZVUUJFEWCY-UHFFFAOYSA-N 0 0 440.887 4.416 50 5 IIBARN COc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])cc1 ZINC000008744504 132292749 /nfs/dbraw/zinc/29/27/49/132292749.db2.gz FZOIBYVRULVROT-UHFFFAOYSA-N 0 0 434.500 4.178 50 5 IIBARN Cc1nc(N2CCOCC2)nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c1[N+](=O)[O-] ZINC000009043831 132301052 /nfs/dbraw/zinc/30/10/52/132301052.db2.gz LKGZOCXIJUDHIT-UHFFFAOYSA-N 0 0 442.479 4.050 50 5 IIBARN CSc1cccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000009469654 132318772 /nfs/dbraw/zinc/31/87/72/132318772.db2.gz DLPSBQUFUIYGBL-UHFFFAOYSA-N 0 0 429.498 4.103 50 5 IIBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000010078329 132334559 /nfs/dbraw/zinc/33/45/59/132334559.db2.gz MLKORTUOZODDMX-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN CC(=O)OCCCNc1cc(SCCCc2ccccc2)c2nonc2c1[N+](=O)[O-] ZINC000020684601 519755658 /nfs/dbraw/zinc/75/56/58/519755658.db2.gz QDTYNIDJSOLYHN-UHFFFAOYSA-N 0 0 430.486 4.221 50 5 IIBARN CC1CCN(c2cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000015724159 521036706 /nfs/dbraw/zinc/03/67/06/521036706.db2.gz TWGVAQHGOUQUKR-UHFFFAOYSA-N 0 0 444.482 4.072 50 5 IIBARN COc1cc(NC(=O)COc2ccc3[nH]c4ccccc4c(=O)c3c2)c(OC)cc1Cl ZINC000012521528 522663786 /nfs/dbraw/zinc/66/37/86/522663786.db2.gz FWAJNVXZJHJKSJ-UHFFFAOYSA-N 0 0 438.867 4.369 50 5 IIBARN COc1ccc(-c2nc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n[nH]2)cc1 ZINC000021138754 523180233 /nfs/dbraw/zinc/18/02/33/523180233.db2.gz MVDVQAVYUGFKSO-SNVBAGLBSA-N 0 0 433.877 4.161 50 5 IIBARN COc1ccc(-c2noc(-c3ccc(NCc4ccccn4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000020897800 523276522 /nfs/dbraw/zinc/27/65/22/523276522.db2.gz PYQMAWRKDWBEIS-UHFFFAOYSA-N 0 0 433.424 4.336 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000015972050 524025230 /nfs/dbraw/zinc/02/52/30/524025230.db2.gz FIXVGBLGVUHROG-WPWBMXPQSA-N 0 0 445.450 4.110 50 5 IIBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)CCNC(=O)OCc4ccccc4)cc3oc12 ZINC000012882617 524922861 /nfs/dbraw/zinc/92/28/61/524922861.db2.gz HJDXBCXCJQUHAQ-UHFFFAOYSA-N 0 0 447.443 4.182 50 5 biogenic IIBARN Cc1ccc(NC(=O)[C@H](NC[C@@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012599900 525217791 /nfs/dbraw/zinc/21/77/91/525217791.db2.gz KISILZSJGINQGN-WZONZLPQSA-N 0 0 433.464 4.013 50 5 IIBARN O=C(Nc1ccccc1)c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000012853991 527400273 /nfs/dbraw/zinc/40/02/73/527400273.db2.gz VBEKWYXLRKMJBX-UHFFFAOYSA-N 0 0 432.841 4.268 50 5 IIBARN CCN(CC)C(=O)COc1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1Cl ZINC000032817086 556393146 /nfs/dbraw/zinc/39/31/46/556393146.db2.gz XXWAQCAQDYTOQU-UHFFFAOYSA-N 0 0 425.894 4.118 50 5 IIBARN COC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000004531351 556419173 /nfs/dbraw/zinc/41/91/73/556419173.db2.gz LMRLWUCOULJJTN-UHFFFAOYSA-N 0 0 434.198 4.418 50 5 IIBARN CCCCCN(C(=O)NC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1 ZINC000004428071 556513539 /nfs/dbraw/zinc/51/35/39/556513539.db2.gz LJGDRWPJJBRVIB-UHFFFAOYSA-N 0 0 448.501 4.026 50 5 IIBARN O=C(/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2[nH]1)N1CCOCC1 ZINC000016050997 556581225 /nfs/dbraw/zinc/58/12/25/556581225.db2.gz QZGFSZMGIBSNER-XDJHFCHBSA-N 0 0 444.447 4.131 50 5 IIBARN N=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000016183021 556587478 /nfs/dbraw/zinc/58/74/78/556587478.db2.gz HWBVCJOEXMJXTH-OVCLIPMQSA-N 0 0 434.271 4.075 50 5 IIBARN COc1ccc(-c2n[nH]cc2-c2c3cnn(C)c3[nH]c3c2oc2cc(O)cc(=O)c23)cc1 ZINC000409415574 556641925 /nfs/dbraw/zinc/64/19/25/556641925.db2.gz QNMDTIPFHDIJHI-UHFFFAOYSA-N 0 0 427.420 4.345 50 5 IIBARN O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1 ZINC000024203162 556691745 /nfs/dbraw/zinc/69/17/45/556691745.db2.gz QZWGPVQUSFADBQ-UHFFFAOYSA-N 0 0 436.386 4.256 50 5 IIBARN CCOC(=O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)cc1 ZINC000013471115 556707264 /nfs/dbraw/zinc/70/72/64/556707264.db2.gz CDQQLAARIVKJQV-ACCUITESSA-N 0 0 431.404 4.234 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000013805383 556741430 /nfs/dbraw/zinc/74/14/30/556741430.db2.gz XXNWPIAJAWISGN-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN CC[C@@H](C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000097953866 556850215 /nfs/dbraw/zinc/85/02/15/556850215.db2.gz WFNPFBQJWPOMQP-CQSZACIVSA-N 0 0 439.428 4.036 50 5 IIBARN Cc1cc(F)c(F)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3F)C[C@@H]2C)c1Cl ZINC000022496890 556992215 /nfs/dbraw/zinc/99/22/15/556992215.db2.gz BJFPHRAQXSPMBY-NSHDSACASA-N 0 0 427.810 4.325 50 5 IIBARN O=C(c1cc([N+](=O)[O-])ccc1I)N1CCC2(CCCCC2)CC1 ZINC000072081087 557027322 /nfs/dbraw/zinc/02/73/22/557027322.db2.gz VZMWLWBWVPAVBV-UHFFFAOYSA-N 0 0 428.270 4.386 50 5 IIBARN COc1ccccc1N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000017179937 557034149 /nfs/dbraw/zinc/03/41/49/557034149.db2.gz LDXBQZZGAQWPAG-UHFFFAOYSA-N 0 0 429.432 4.292 50 5 IIBARN CCc1ccccc1NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000000679938 557132075 /nfs/dbraw/zinc/13/20/75/557132075.db2.gz ZJNFERAFVOAKMT-UHFFFAOYSA-N 0 0 429.274 4.417 50 5 IIBARN Cc1nn(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000096022858 557163085 /nfs/dbraw/zinc/16/30/85/557163085.db2.gz RDAANHMJSBHMQE-UHFFFAOYSA-N 0 0 443.397 4.064 50 5 IIBARN CCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000000793752 557192788 /nfs/dbraw/zinc/19/27/88/557192788.db2.gz LKCCEOGVTXHOPF-UHFFFAOYSA-N 0 0 432.388 4.364 50 5 IIBARN O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000000828560 557266701 /nfs/dbraw/zinc/26/67/01/557266701.db2.gz QKPOONNEJWZCFT-CQSZACIVSA-N 0 0 447.731 4.008 50 5 IIBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000102750487 557382884 /nfs/dbraw/zinc/38/28/84/557382884.db2.gz KFNBYDOZONUQFI-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN COc1cccc(CCNc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])c1 ZINC000102784248 557387787 /nfs/dbraw/zinc/38/77/87/557387787.db2.gz SRLNWLSQQJFVEU-CDHQVMDDSA-N 0 0 437.496 4.184 50 5 IIBARN O=C(NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000047145868 557517540 /nfs/dbraw/zinc/51/75/40/557517540.db2.gz AIPBLVRSQYQGIM-UHFFFAOYSA-N 0 0 439.834 4.110 50 5 IIBARN COCCCn1c2nc3ccccc3nc2c2c1ncn(Cc1ccccc1Cl)c2=O ZINC000002247036 562926543 /nfs/dbraw/zinc/92/65/43/562926543.db2.gz NJSRVVMNLNCVEJ-UHFFFAOYSA-N 0 0 433.899 4.033 50 5 IIBARN Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 ZINC000002294966 562926783 /nfs/dbraw/zinc/92/67/83/562926783.db2.gz WIHUONAVWKFJJC-KGENOOAVSA-N 0 0 433.464 4.459 50 5 IIBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002427265 562927602 /nfs/dbraw/zinc/92/76/02/562927602.db2.gz QXTXPYIICNLTBY-AWEZNQCLSA-N 0 0 427.464 4.042 50 5 IIBARN O=C(Nn1c(=O)c2ccccc2nc1C1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008683139 562961821 /nfs/dbraw/zinc/96/18/21/562961821.db2.gz NCERYNQVHFDRME-UHFFFAOYSA-N 0 0 426.860 4.390 50 5 IIBARN O=C(Cn1sc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000015021952 568627993 /nfs/dbraw/zinc/62/79/93/568627993.db2.gz SBKIFLGVPSWQAS-UHFFFAOYSA-N 0 0 431.779 4.282 50 5 IIBARN COc1cc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c(OC)c1OC ZINC000000947362 568641465 /nfs/dbraw/zinc/64/14/65/568641465.db2.gz IGTYTTPGHHEYOH-UHFFFAOYSA-N 0 0 445.653 4.289 50 5 IIBARN C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc([N+](=O)[O-])cc4)c23)C1 ZINC000025315420 568652900 /nfs/dbraw/zinc/65/29/00/568652900.db2.gz QFJVREIBGFNACQ-AWEZNQCLSA-N 0 0 440.525 4.349 50 5 IIBARN CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001127322 568659716 /nfs/dbraw/zinc/65/97/16/568659716.db2.gz RPNLFKNXVPIOPD-VGOFMYFVSA-N 0 0 431.514 4.057 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2c(C)cccc2C)o1 ZINC000001134271 568661827 /nfs/dbraw/zinc/66/18/27/568661827.db2.gz LIKPPMJUIGUVMH-UHFFFAOYSA-N 0 0 428.470 4.213 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl ZINC000015686042 568804539 /nfs/dbraw/zinc/80/45/39/568804539.db2.gz YWSKFYXDLJJXKD-UHFFFAOYSA-N 0 0 449.847 4.440 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137330912 568819418 /nfs/dbraw/zinc/81/94/18/568819418.db2.gz USSFWXSVRRDCIU-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccccc3[N+](=O)[O-])sc2c1 ZINC000015868216 568851026 /nfs/dbraw/zinc/85/10/26/568851026.db2.gz ZAZKGDLUYLQROX-AWEZNQCLSA-N 0 0 435.465 4.181 50 5 IIBARN Cc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1C ZINC000016225608 568873462 /nfs/dbraw/zinc/87/34/62/568873462.db2.gz CWBJATPTLCWXMS-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000016345826 568877250 /nfs/dbraw/zinc/87/72/50/568877250.db2.gz OQXVRQBVWIXPTG-UHFFFAOYSA-N 0 0 447.517 4.027 50 5 IIBARN COc1ccc(NC(=O)c2c3c(sc2NC(=O)c2ccc([N+](=O)[O-])o2)CCC3)cc1 ZINC000016361423 568878595 /nfs/dbraw/zinc/87/85/95/568878595.db2.gz ZKFSRXXKKUGBLC-UHFFFAOYSA-N 0 0 427.438 4.251 50 5 IIBARN Cc1nn(-c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)c(C)c1Cl ZINC000089520877 568929896 /nfs/dbraw/zinc/92/98/96/568929896.db2.gz BGKKGPRIUYVRBP-UHFFFAOYSA-N 0 0 443.843 4.274 50 5 IIBARN O=C(Oc1cccc(C=C2SC(=S)NC2=O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002051999 568940379 /nfs/dbraw/zinc/94/03/79/568940379.db2.gz OZKAMXZOFHVRNE-LHHJGKSTSA-N 0 0 431.407 4.051 50 5 IIBARN O=C(NCc1ccccc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002058121 568940556 /nfs/dbraw/zinc/94/05/56/568940556.db2.gz IHTLFANVNUONJT-STZFKDTASA-N 0 0 435.867 4.336 50 5 IIBARN CC(=O)Nc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000169694835 569076580 /nfs/dbraw/zinc/07/65/80/569076580.db2.gz QRPAGYFGSCUBFK-BKTGTZMESA-N 0 0 436.468 4.222 50 5 IIBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N1CCCC[C@@H]1C ZINC000013778688 569157001 /nfs/dbraw/zinc/15/70/01/569157001.db2.gz QXTYKSFYUCPGIR-HNNXBMFYSA-N 0 0 440.525 4.435 50 5 IIBARN O=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1OC(F)F ZINC000014668244 569161241 /nfs/dbraw/zinc/16/12/41/569161241.db2.gz SRLCQUNEMJMSFL-UHFFFAOYSA-N 0 0 448.403 4.281 50 5 IIBARN O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000016790859 569162036 /nfs/dbraw/zinc/16/20/36/569162036.db2.gz ZYESANJYRLXNOG-AWEZNQCLSA-N 0 0 433.635 4.041 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@H](O)c1c(Cl)cccc1Cl ZINC000170637441 569178441 /nfs/dbraw/zinc/17/84/41/569178441.db2.gz SOOVHIBFUJAVSH-FQEVSTJZSA-N 0 0 441.314 4.311 50 5 IIBARN CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002096069 569179130 /nfs/dbraw/zinc/17/91/30/569179130.db2.gz XHTZXTLSBTZFAT-SFHVURJKSA-N 0 0 427.453 4.164 50 5 biogenic IIBARN Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1 ZINC000002113037 569181859 /nfs/dbraw/zinc/18/18/59/569181859.db2.gz NMMLOWKGDXLGOX-UHFFFAOYSA-N 0 0 425.401 4.056 50 5 IIBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)cc1Cl ZINC000002247419 569214640 /nfs/dbraw/zinc/21/46/40/569214640.db2.gz DUTJSFATDJLNQL-MRXNPFEDSA-N 0 0 445.910 4.424 50 5 IIBARN CCN(CC)P(=O)(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])N(CC)CC ZINC000002271625 569217520 /nfs/dbraw/zinc/21/75/20/569217520.db2.gz HQTMVCGHYUAJKI-UHFFFAOYSA-N 0 0 426.332 4.024 50 5 IIBARN O=C(NC1CCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522109 569249307 /nfs/dbraw/zinc/24/93/07/569249307.db2.gz YJEMGAJSEJTQPG-MOSHPQCFSA-N 0 0 427.888 4.468 50 5 IIBARN O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000020375535 569257437 /nfs/dbraw/zinc/25/74/37/569257437.db2.gz AVMXLAFLBQCGDD-MDNUFGMLSA-N 0 0 427.476 4.041 50 5 IIBARN O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1 ZINC000008915461 569292215 /nfs/dbraw/zinc/29/22/15/569292215.db2.gz CWHBGDJSLRDHSH-GOSISDBHSA-N 0 0 439.295 4.488 50 5 IIBARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009334758 569295734 /nfs/dbraw/zinc/29/57/34/569295734.db2.gz RURAPSFCROEZRJ-UHFFFAOYSA-N 0 0 432.461 4.025 50 5 IIBARN CCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002419984 569301889 /nfs/dbraw/zinc/30/18/89/569301889.db2.gz NTIDMJHYTMPMCL-UHFFFAOYSA-N 0 0 434.297 4.456 50 5 IIBARN COc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)C[C@H](C)CC5)cc1 ZINC000002449692 569304781 /nfs/dbraw/zinc/30/47/81/569304781.db2.gz CXRYFRZITJLXHV-GFCCVEGCSA-N 0 0 436.566 4.412 50 5 IIBARN CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1 ZINC000013038503 569307590 /nfs/dbraw/zinc/30/75/90/569307590.db2.gz QJXYWDIQMOYKEM-UHFFFAOYSA-N 0 0 444.900 4.303 50 5 IIBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)cc1 ZINC000013137276 569311479 /nfs/dbraw/zinc/31/14/79/569311479.db2.gz UNUDGJFQHPEPMJ-UHFFFAOYSA-N 0 0 440.477 4.256 50 5 IIBARN COc1ccccc1NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O ZINC000095470752 569371730 /nfs/dbraw/zinc/37/17/30/569371730.db2.gz UZTMHGCZUOEXDD-UHFFFAOYSA-N 0 0 442.225 4.142 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 ZINC000002643885 569413930 /nfs/dbraw/zinc/41/39/30/569413930.db2.gz FEFFAEPTIJBGLS-CQSZACIVSA-N 0 0 438.411 4.380 50 5 IIBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5c([N+](=O)[O-])c(C)nn5C)nc4c23)C1 ZINC000002798365 569421724 /nfs/dbraw/zinc/42/17/24/569421724.db2.gz UUGOQEWZIMNWKM-LBPRGKRZSA-N 0 0 439.545 4.497 50 5 IIBARN COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000002793742 569422103 /nfs/dbraw/zinc/42/21/03/569422103.db2.gz DCLBSXTXKQABRP-UHFFFAOYSA-N 0 0 446.868 4.342 50 5 IIBARN CCN(CC)c1nc(C)nc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c(C)c21 ZINC000002925977 569425650 /nfs/dbraw/zinc/42/56/50/569425650.db2.gz HIYNBMSZQZAGAH-UHFFFAOYSA-N 0 0 429.502 4.323 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000226978871 569430469 /nfs/dbraw/zinc/43/04/69/569430469.db2.gz ZQCIRMREFLSTAI-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN Cc1ccc(C)c(N2CCN(C(=O)c3cccn4c(=O)c5cc(Cl)ccc5nc34)CC2)c1 ZINC000002957407 569432454 /nfs/dbraw/zinc/43/24/54/569432454.db2.gz UXILQMALWNUMHS-UHFFFAOYSA-N 0 0 446.938 4.080 50 5 IIBARN COc1ccc(Cl)cc1C(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2 ZINC000003008082 569435120 /nfs/dbraw/zinc/43/51/20/569435120.db2.gz OXXQCNFIRYBTNP-UHFFFAOYSA-N 0 0 430.873 4.442 50 5 IIBARN Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000003223803 569442067 /nfs/dbraw/zinc/44/20/67/569442067.db2.gz IWRACLMZUCWNEB-UHFFFAOYSA-N 0 0 443.459 4.155 50 5 IIBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)n1 ZINC000003279788 569443875 /nfs/dbraw/zinc/44/38/75/569443875.db2.gz BTGVJIJCMPPMGE-CHWSQXEVSA-N 0 0 449.554 4.172 50 5 IIBARN O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1 ZINC000058008765 569444500 /nfs/dbraw/zinc/44/45/00/569444500.db2.gz XZKNMXGJCRVWQL-FQEVSTJZSA-N 0 0 444.894 4.295 50 5 IIBARN COc1ccccc1C[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000058106969 569447497 /nfs/dbraw/zinc/44/74/97/569447497.db2.gz RPMCMBOMLTUZAE-GOSISDBHSA-N 0 0 440.521 4.426 50 5 IIBARN O=C(c1ccc(N2CCc3ccccc3C2)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000058282390 569452369 /nfs/dbraw/zinc/45/23/69/569452369.db2.gz TXTJHCDCHDWQPA-UHFFFAOYSA-N 0 0 442.519 4.120 50 5 IIBARN CCOC(=O)c1cc(C(=O)Nc2ccccc2NC(=O)c2cccs2)cc([N+](=O)[O-])c1 ZINC000058309526 569452783 /nfs/dbraw/zinc/45/27/83/569452783.db2.gz RNENOIHVLFTJRA-UHFFFAOYSA-N 0 0 439.449 4.338 50 5 IIBARN Cc1nc(C)c([C@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1 ZINC000058439033 569454749 /nfs/dbraw/zinc/45/47/49/569454749.db2.gz FGEPOHGLYMRVDZ-BBRMVZONSA-N 0 0 434.518 4.111 50 5 IIBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCc3ccccc32)cc1 ZINC000003614507 569455010 /nfs/dbraw/zinc/45/50/10/569455010.db2.gz QSWXXZBWEPMVLE-HSZRJFAPSA-N 0 0 447.447 4.075 50 5 IIBARN Cc1nc(NC(=O)c2ccccc2[N+](=O)[O-])sc1-c1nc(-c2ccc(F)cc2)no1 ZINC000031815862 569457943 /nfs/dbraw/zinc/45/79/43/569457943.db2.gz FNIJLCYTRRARPN-UHFFFAOYSA-N 0 0 425.401 4.468 50 5 IIBARN Cc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1Nc1ccc2nonc2c1[N+](=O)[O-] ZINC000004013419 569458148 /nfs/dbraw/zinc/45/81/48/569458148.db2.gz OBGZVOUAAMTXCI-UHFFFAOYSA-N 0 0 448.355 4.371 50 5 IIBARN C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000008383609 569462613 /nfs/dbraw/zinc/46/26/13/569462613.db2.gz MSIVOPKUKOCDCT-UZLBHIALSA-N 0 0 444.484 4.137 50 5 IIBARN O=C(c1ccccc1Br)N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O ZINC000008426825 569464125 /nfs/dbraw/zinc/46/41/25/569464125.db2.gz UVJNTUFNGSHOLT-NTEUORMPSA-N 0 0 433.239 4.234 50 5 IIBARN COc1ccc(C)cc1[C@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] ZINC000008748223 569473135 /nfs/dbraw/zinc/47/31/35/569473135.db2.gz DBVJQDHLKHDFNP-QFBILLFUSA-N 0 0 443.500 4.355 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000008836772 569478170 /nfs/dbraw/zinc/47/81/70/569478170.db2.gz ZUVICZWCANYRSO-UHFFFAOYSA-N 0 0 443.507 4.109 50 5 IIBARN CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000040158365 569494532 /nfs/dbraw/zinc/49/45/32/569494532.db2.gz OCXKPLMGFJZIQG-UHFFFAOYSA-N 0 0 446.504 4.158 50 5 IIBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1c2ccccc2[nH]c1-c1ccccc1 ZINC000009084980 569500551 /nfs/dbraw/zinc/50/05/51/569500551.db2.gz PDQZKFNTQLJGDQ-UHFFFAOYSA-N 0 0 425.400 4.222 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1C[C@@H]1CCCO1 ZINC000009185530 569510110 /nfs/dbraw/zinc/51/01/10/569510110.db2.gz QTTZWQUJQJEZAK-HNAYVOBHSA-N 0 0 440.839 4.079 50 5 IIBARN CCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284237 569519034 /nfs/dbraw/zinc/51/90/34/569519034.db2.gz XPEJQOZVUYWYTD-NSHDSACASA-N 0 0 426.347 4.196 50 5 IIBARN O=C(CNc1cc([N+](=O)[O-])ccc1Nc1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009339494 569523817 /nfs/dbraw/zinc/52/38/17/569523817.db2.gz FKFRJVFROMXIKH-UHFFFAOYSA-N 0 0 447.495 4.226 50 5 IIBARN CN(C)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000009357315 569525627 /nfs/dbraw/zinc/52/56/27/569525627.db2.gz PRAVMSFPXRPZKR-NDBXHCKUSA-N 0 0 440.503 4.137 50 5 IIBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(C[C@@H]1CCCO1)C3=O ZINC000009359289 569525665 /nfs/dbraw/zinc/52/56/65/569525665.db2.gz NVDSPUKWHDYOCA-LAUBAEHRSA-N 0 0 434.448 4.042 50 5 IIBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009404472 569529633 /nfs/dbraw/zinc/52/96/33/569529633.db2.gz KRPDGWGQLRWSPY-UHFFFAOYSA-N 0 0 445.844 4.341 50 5 IIBARN COc1ccc(Cc2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)cc1OC ZINC000009489321 569539975 /nfs/dbraw/zinc/53/99/75/569539975.db2.gz QBIHIVZDLRNBGK-UHFFFAOYSA-N 0 0 449.872 4.214 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](NCc1ccccn1)c1ccccc1 ZINC000009492485 569540546 /nfs/dbraw/zinc/54/05/46/569540546.db2.gz IMLSTNCAJXNPQE-IBGZPJMESA-N 0 0 441.285 4.222 50 5 IIBARN CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C)c(F)c1 ZINC000009507775 569542157 /nfs/dbraw/zinc/54/21/57/569542157.db2.gz RIOSVPQVPTVRIV-MRXNPFEDSA-N 0 0 439.896 4.186 50 5 IIBARN COc1cccc(C2=NN(C(C)=O)[C@H](c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)O2)c1 ZINC000009529695 569544899 /nfs/dbraw/zinc/54/48/99/569544899.db2.gz HGLVHZPUNGWSAP-QFIPXVFZSA-N 0 0 434.408 4.030 50 5 IIBARN Cc1ccc(C)c(NC(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000009636246 569554722 /nfs/dbraw/zinc/55/47/22/569554722.db2.gz OCJYBQMHRBHYBA-ZDUSSCGKSA-N 0 0 439.390 4.213 50 5 IIBARN COc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009663594 569557270 /nfs/dbraw/zinc/55/72/70/569557270.db2.gz HAEVSRNQGOZNHU-LBPRGKRZSA-N 0 0 440.374 4.125 50 5 IIBARN CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cc3ccccc3[N+](=O)[O-])ccc21 ZINC000009672412 569558815 /nfs/dbraw/zinc/55/88/15/569558815.db2.gz DQIXXRYWMJOJHQ-UHFFFAOYSA-N 0 0 431.448 4.447 50 5 IIBARN Cc1oc(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009717704 569563244 /nfs/dbraw/zinc/56/32/44/569563244.db2.gz HSMFULMAPHVJKR-LBPRGKRZSA-N 0 0 429.816 4.396 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1c2ccccc2nc1NCc1ccccc1 ZINC000009731285 569564576 /nfs/dbraw/zinc/56/45/76/569564576.db2.gz QEWNTPSVBSGTDG-UHFFFAOYSA-N 0 0 431.452 4.204 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000010187793 569578678 /nfs/dbraw/zinc/57/86/78/569578678.db2.gz AVDGLWFYLJHZGG-UHFFFAOYSA-N 0 0 431.370 4.384 50 5 IIBARN Cc1ccc(C)c(Cn2cccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c2=O)c1 ZINC000010187786 569578687 /nfs/dbraw/zinc/57/86/87/569578687.db2.gz UIHZFLCNNCGCEE-UHFFFAOYSA-N 0 0 434.477 4.284 50 5 IIBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 ZINC000010187907 569578749 /nfs/dbraw/zinc/57/87/49/569578749.db2.gz FIYSJNREWWHLDX-UHFFFAOYSA-N 0 0 431.370 4.384 50 5 IIBARN Cc1ccc(CNC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1F ZINC000009644506 132234531 /nfs/dbraw/zinc/23/45/31/132234531.db2.gz HXKQEIYGJGUBDR-UHFFFAOYSA-N 0 0 440.397 4.093 50 5 IIBARN Cc1cc(NC(=O)C2=C(C)N(c3ccccc3)C(=S)N[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000010352983 132246393 /nfs/dbraw/zinc/24/63/93/132246393.db2.gz SHULDHFNHCWGQP-FQEVSTJZSA-N 0 0 449.492 4.240 50 5 IIBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1 ZINC000008443042 132282097 /nfs/dbraw/zinc/28/20/97/132282097.db2.gz KTPSIWYLPUQKMQ-UHFFFAOYSA-N 0 0 432.814 4.037 50 5 IIBARN O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000009041932 132301117 /nfs/dbraw/zinc/30/11/17/132301117.db2.gz DNYBLWRQMSTERA-UHFFFAOYSA-N 0 0 448.548 4.181 50 5 IIBARN O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009199339 132308415 /nfs/dbraw/zinc/30/84/15/132308415.db2.gz DFRBQSPIFWLKKH-UHFFFAOYSA-N 0 0 443.463 4.227 50 5 IIBARN Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000009313212 132313618 /nfs/dbraw/zinc/31/36/18/132313618.db2.gz SUBZJVHNHBZNAP-UHFFFAOYSA-N 0 0 432.528 4.347 50 5 IIBARN COc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)c1 ZINC000009601746 132323191 /nfs/dbraw/zinc/32/31/91/132323191.db2.gz QCFIUPZKHNVWQX-UHFFFAOYSA-N 0 0 446.507 4.178 50 5 IIBARN C[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)c2C(N)=O)C1 ZINC000013101874 132344541 /nfs/dbraw/zinc/34/45/41/132344541.db2.gz YQPDOOHWTYNGJD-CYBMUJFWSA-N 0 0 442.541 4.123 50 5 IIBARN O=C(Nc1nc2c(ccc3ccccc23)s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000013139017 132345785 /nfs/dbraw/zinc/34/57/85/132345785.db2.gz XGDCWOYVLXQAFY-UHFFFAOYSA-N 0 0 434.477 4.447 50 5 IIBARN CC(=O)N1N=C(c2ccc(NC(=O)c3ccccc3)cc2)O[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000021091003 519638444 /nfs/dbraw/zinc/63/84/44/519638444.db2.gz 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COc1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1 ZINC000021112545 524686335 /nfs/dbraw/zinc/68/63/35/524686335.db2.gz JJUGWQONGGMEAB-IZZDOVSWSA-N 0 0 429.454 4.179 50 5 IIBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCc4cccc(F)c4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739895 524716208 /nfs/dbraw/zinc/71/62/08/524716208.db2.gz APFYGMHZPHGWLZ-NIKGAXFTSA-N 0 0 425.460 4.314 50 5 IIBARN COc1ccc([C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)N2Cc3ccccc3C2=O)cc1 ZINC000020935934 525171514 /nfs/dbraw/zinc/17/15/14/525171514.db2.gz NLITWCBULWWYNN-JOCHJYFZSA-N 0 0 431.448 4.329 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCc2sccc2[C@H]1c1cccs1 ZINC000012920347 525466839 /nfs/dbraw/zinc/46/68/39/525466839.db2.gz TYRFPTIVPSIUAK-FQEVSTJZSA-N 0 0 429.523 4.313 50 5 IIBARN COc1cccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000012554902 525965114 /nfs/dbraw/zinc/96/51/14/525965114.db2.gz DSJBMKVVEVZXHE-UHFFFAOYSA-N 0 0 437.418 4.155 50 5 IIBARN Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Br)ccc12 ZINC000016394055 526150529 /nfs/dbraw/zinc/15/05/29/526150529.db2.gz ZOZXFLVQLURCTK-LLVKDONJSA-N 0 0 447.241 4.178 50 5 IIBARN C[C@H](c1nc(C(C)(C)C)no1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012522589 526171802 /nfs/dbraw/zinc/17/18/02/526171802.db2.gz UCUDZBPSJQYZBW-GFCCVEGCSA-N 0 0 427.427 4.177 50 5 IIBARN C[C@H](CC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 ZINC000012782578 526249788 /nfs/dbraw/zinc/24/97/88/526249788.db2.gz WNWVAMPMIHZYLB-CYBMUJFWSA-N 0 0 431.495 4.016 50 5 IIBARN O=C(CCCNc1ccccc1[N+](=O)[O-])Nc1ccccc1I ZINC000012555972 526445614 /nfs/dbraw/zinc/44/56/14/526445614.db2.gz FKWPHKCHPJJXNY-UHFFFAOYSA-N 0 0 425.226 4.030 50 5 IIBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000021004241 526628544 /nfs/dbraw/zinc/62/85/44/526628544.db2.gz OANCUCAXCCPCAI-UHFFFAOYSA-N 0 0 446.463 4.050 50 5 IIBARN O=C(NCc1ccc(Cl)cc1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000012649137 526661793 /nfs/dbraw/zinc/66/17/93/526661793.db2.gz MAZSNLUSCWPJJF-UHFFFAOYSA-N 0 0 449.692 4.186 50 5 IIBARN O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012539417 526914479 /nfs/dbraw/zinc/91/44/79/526914479.db2.gz AYDUSEWJTYLRKT-UHFFFAOYSA-N 0 0 427.844 4.404 50 5 IIBARN Cn1c(COc2ccccc2Cl)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000089741419 527065385 /nfs/dbraw/zinc/06/53/85/527065385.db2.gz XVHGETMFODACJM-UHFFFAOYSA-N 0 0 448.888 4.115 50 5 IIBARN O=C(C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCCCC1)N1CCCCC1 ZINC000012428909 527663522 /nfs/dbraw/zinc/66/35/22/527663522.db2.gz GYEDUYZWFYFROD-UHFFFAOYSA-N 0 0 437.496 4.263 50 5 IIBARN CCNc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-] ZINC000004125123 535522876 /nfs/dbraw/zinc/52/28/76/535522876.db2.gz ZKQOOVCWYXUDSW-UHFFFAOYSA-N 0 0 426.561 4.282 50 5 IIBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OC)cc2)c1=O ZINC000002367915 555772927 /nfs/dbraw/zinc/77/29/27/555772927.db2.gz LHHGYXIDPIHCKF-AWEZNQCLSA-N 0 0 427.464 4.041 50 5 IIBARN COc1ccc(CCn2c(=O)c3c(nc2-c2cccs2)oc2ccccc2c3=O)cc1 ZINC000002439575 556099482 /nfs/dbraw/zinc/09/94/82/556099482.db2.gz CFLHGXAOJNUKQF-UHFFFAOYSA-N 0 0 430.485 4.483 50 5 IIBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000032736703 556306864 /nfs/dbraw/zinc/30/68/64/556306864.db2.gz JEQJJJLOZIBBJZ-CQSZACIVSA-N 0 0 436.420 4.405 50 5 IIBARN O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000011461779 556341433 /nfs/dbraw/zinc/34/14/33/556341433.db2.gz HSJGPGOYSSDELF-UHFFFAOYSA-N 0 0 444.702 4.283 50 5 IIBARN C[C@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1nc(-c2cccnc2)no1 ZINC000032876065 556482988 /nfs/dbraw/zinc/48/29/88/556482988.db2.gz SJYXBKGPQGUPTA-HNNXBMFYSA-N 0 0 437.456 4.338 50 5 IIBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)c1C ZINC000032876271 556487470 /nfs/dbraw/zinc/48/74/70/556487470.db2.gz OPNPIRWHAVAWQV-GFCCVEGCSA-N 0 0 438.456 4.038 50 5 IIBARN CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc1-c1ccccc1 ZINC000004427900 556513197 /nfs/dbraw/zinc/51/31/97/556513197.db2.gz NSOOUAHTBOFOBQ-UHFFFAOYSA-N 0 0 442.409 4.056 50 5 IIBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)[C@@H](C)NC(=O)OCc4ccccc4)cc3oc12 ZINC000013577095 556526838 /nfs/dbraw/zinc/52/68/38/556526838.db2.gz ITWWSBBEMFOBHF-OAHLLOKOSA-N 0 0 447.443 4.181 50 5 IIBARN C[C@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000013582447 556699315 /nfs/dbraw/zinc/69/93/15/556699315.db2.gz UOSGPBIVRHWILZ-ZFGGDYGUSA-N 0 0 429.432 4.036 50 5 IIBARN Cc1c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000013855778 556745835 /nfs/dbraw/zinc/74/58/35/556745835.db2.gz APPMFPQHBQZUNY-NSHDSACASA-N 0 0 446.312 4.003 50 5 IIBARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000136522108 556816009 /nfs/dbraw/zinc/81/60/09/556816009.db2.gz IOVYATFMQVVEGT-FSSWDIPSSA-N 0 0 447.422 4.093 50 5 IIBARN Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1 ZINC000000674151 557132592 /nfs/dbraw/zinc/13/25/92/557132592.db2.gz SEXNNTYLRNONAN-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN Cc1ccc(C2=NN(C(=O)COC(=O)c3cccc([N+](=O)[O-])c3C)[C@@H](c3ccco3)C2)cc1 ZINC000011398056 557139901 /nfs/dbraw/zinc/13/99/01/557139901.db2.gz HNTARAVWAXMFMG-OAQYLSRUSA-N 0 0 447.447 4.339 50 5 IIBARN Cc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)O2)cc1 ZINC000000713940 557145461 /nfs/dbraw/zinc/14/54/61/557145461.db2.gz DUHXNLLJWOHXOC-FYJGNVAPSA-N 0 0 428.400 4.467 50 5 IIBARN CCOC(=O)Cn1c2ccc(C(C)C)cc2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000101035365 557214841 /nfs/dbraw/zinc/21/48/41/557214841.db2.gz MUFRMTASXWRYIL-DQRAZIAOSA-N 0 0 427.482 4.039 50 5 IIBARN CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015015957 557242593 /nfs/dbraw/zinc/24/25/93/557242593.db2.gz MXCNCGALYIAYAW-HXUWFJFHSA-N 0 0 437.481 4.393 50 5 IIBARN O=C(Nc1ccccc1I)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000014429663 557337572 /nfs/dbraw/zinc/33/75/72/557337572.db2.gz FBVZEGNBCXXHSE-UHFFFAOYSA-N 0 0 437.237 4.052 50 5 IIBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102747742 557378930 /nfs/dbraw/zinc/37/89/30/557378930.db2.gz LRTXWKMPYITVEG-DNVJHFABSA-N 0 0 443.459 4.263 50 5 IIBARN O=C(Nc1ccccc1O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100314820 557399637 /nfs/dbraw/zinc/39/96/37/557399637.db2.gz LIBIMLOLTXOMHH-UHFFFAOYSA-N 0 0 439.340 4.113 50 5 IIBARN O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1cccc([N+](=O)[O-])c1 ZINC000000851197 557830888 /nfs/dbraw/zinc/83/08/88/557830888.db2.gz UXKKCDZNLVDBGJ-UHFFFAOYSA-N 0 0 435.259 4.138 50 5 IIBARN Cc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000000854464 557831253 /nfs/dbraw/zinc/83/12/53/557831253.db2.gz FRYOHLRXSQAFBU-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000000862927 557831847 /nfs/dbraw/zinc/83/18/47/557831847.db2.gz QKPHRJBGGSUODX-UHFFFAOYSA-N 0 0 433.251 4.276 50 5 IIBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccc(C)cc2)cc1 ZINC000002364520 562927119 /nfs/dbraw/zinc/92/71/19/562927119.db2.gz IOSDOFGJEOWJHD-UHFFFAOYSA-N 0 0 437.499 4.281 50 5 IIBARN COc1ccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)cc1 ZINC000003286592 562933762 /nfs/dbraw/zinc/93/37/62/562933762.db2.gz VSZFERWSTRPZMI-UHFFFAOYSA-N 0 0 432.483 4.357 50 5 IIBARN C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000006717041 562948216 /nfs/dbraw/zinc/94/82/16/562948216.db2.gz LVWMWYCDQNZFKV-INIZCTEOSA-N 0 0 436.745 4.175 50 5 IIBARN O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008666890 562960562 /nfs/dbraw/zinc/96/05/62/562960562.db2.gz SYYGCUIJYTVYGN-UHFFFAOYSA-N 0 0 444.919 4.327 50 5 IIBARN CCCCCn1c(N)c(-c2nc3ccccc3s2)c2c1c(=O)n(CC)nc2[N+](=O)[O-] ZINC000008685967 562962620 /nfs/dbraw/zinc/96/26/20/562962620.db2.gz QQPKHBKGAXOYGB-UHFFFAOYSA-N 0 0 426.502 4.175 50 5 IIBARN CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OC(C)C)cc1 ZINC000008687555 562963053 /nfs/dbraw/zinc/96/30/53/562963053.db2.gz HHQDFZXORYDLEX-QNGOZBTKSA-N 0 0 426.469 4.496 50 5 IIBARN CC(C)c1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-] ZINC000020285409 563024343 /nfs/dbraw/zinc/02/43/43/563024343.db2.gz SPEXSCOPIHGICA-UHFFFAOYSA-N 0 0 434.496 4.254 50 5 IIBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000000975061 568647333 /nfs/dbraw/zinc/64/73/33/568647333.db2.gz OMGNZGREYHTPFO-UHFFFAOYSA-N 0 0 441.591 4.173 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000000989842 568648846 /nfs/dbraw/zinc/64/88/46/568648846.db2.gz SAFLVQFSPBYDCK-HSZRJFAPSA-N 0 0 436.851 4.256 50 5 IIBARN CCOC(=O)CSc1nc2c3nc4ccccc4nc3sc2c(=O)n1-c1ccccc1 ZINC000001008770 568650700 /nfs/dbraw/zinc/65/07/00/568650700.db2.gz BENCPACUQPQOJE-UHFFFAOYSA-N 0 0 448.529 4.199 50 5 IIBARN Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)cc1C ZINC000001002444 568650777 /nfs/dbraw/zinc/65/07/77/568650777.db2.gz KDPDWIWTGCJCTM-UHFFFAOYSA-N 0 0 429.274 4.471 50 5 IIBARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1 ZINC000001050568 568654629 /nfs/dbraw/zinc/65/46/29/568654629.db2.gz WRZMYMRMKUBLBS-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN O=C(CNC(=O)c1ccco1)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000001079111 568655151 /nfs/dbraw/zinc/65/51/51/568655151.db2.gz ODMVDVSETDJCEQ-UHFFFAOYSA-N 0 0 446.868 4.466 50 5 IIBARN COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1[N+](=O)[O-] ZINC000001066804 568655640 /nfs/dbraw/zinc/65/56/40/568655640.db2.gz MXUJPPSIPCBKIX-UHFFFAOYSA-N 0 0 444.694 4.146 50 5 IIBARN C[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n(C)c(=O)c32)C1 ZINC000001124582 568660138 /nfs/dbraw/zinc/66/01/38/568660138.db2.gz MHFFZDFCKYDMTK-LLVKDONJSA-N 0 0 429.523 4.003 50 5 IIBARN COc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1[N+](=O)[O-] ZINC000001125562 568660467 /nfs/dbraw/zinc/66/04/67/568660467.db2.gz CLHHWQYQHWOERM-UHFFFAOYSA-N 0 0 430.848 4.358 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2F)cc1Br ZINC000001171880 568732406 /nfs/dbraw/zinc/73/24/06/568732406.db2.gz AJTGVELJOJLSKK-UHFFFAOYSA-N 0 0 442.266 4.022 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3nc4c(cc(C)cc4C)n3c2=O)o1 ZINC000001198526 568736519 /nfs/dbraw/zinc/73/65/19/568736519.db2.gz MUSQBZCGUUZCET-JAIQZWGSSA-N 0 0 447.472 4.251 50 5 IIBARN O=[N+]([O-])c1ccc(O[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000001209696 568737103 /nfs/dbraw/zinc/73/71/03/568737103.db2.gz ZTQWRONYLGSWQK-FQEVSTJZSA-N 0 0 432.885 4.347 50 5 IIBARN O=[N+]([O-])c1ccc(-n2nc(Br)c(Br)c2Br)cc1 ZINC000002169306 568742981 /nfs/dbraw/zinc/74/29/81/568742981.db2.gz KYBWIMVHKGHUGS-UHFFFAOYSA-N 0 0 425.862 4.068 50 5 IIBARN O=C(Cc1ccc(F)cc1)N[C@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000085422244 568819694 /nfs/dbraw/zinc/81/96/94/568819694.db2.gz AUFNSEPAASLPHV-OAQYLSRUSA-N 0 0 446.438 4.427 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-] ZINC000006162853 568848731 /nfs/dbraw/zinc/84/87/31/568848731.db2.gz YHHHMVZBTBQMBT-UHFFFAOYSA-N 0 0 447.476 4.274 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000015971207 568861275 /nfs/dbraw/zinc/86/12/75/568861275.db2.gz KREHSFWSVJADLV-CGYQNGNCSA-N 0 0 433.489 4.032 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C)c3ccccc3C2c2ccccc21 ZINC000006232823 568880554 /nfs/dbraw/zinc/88/05/54/568880554.db2.gz VQEXFTFKOMACFK-FGEXJBCWSA-N 0 0 440.455 4.174 50 5 IIBARN Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Br)ccc12 ZINC000016394058 568887355 /nfs/dbraw/zinc/88/73/55/568887355.db2.gz ZOZXFLVQLURCTK-NSHDSACASA-N 0 0 447.241 4.178 50 5 IIBARN Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cccc1[N+](=O)[O-] ZINC000001902336 568918173 /nfs/dbraw/zinc/91/81/73/568918173.db2.gz PENNNXWDPHQNPF-UHFFFAOYSA-N 0 0 433.449 4.233 50 5 IIBARN C[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000016498890 568920432 /nfs/dbraw/zinc/92/04/32/568920432.db2.gz ZGZMNYGRACZKSI-SBDDDAINSA-N 0 0 425.466 4.304 50 5 IIBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1ccco1 ZINC000008792185 568927161 /nfs/dbraw/zinc/92/71/61/568927161.db2.gz IIEDDONXHYQKFJ-OAHLLOKOSA-N 0 0 437.455 4.269 50 5 biogenic IIBARN COc1ccc2c3nc(C(=O)NC4CCCC4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008877958 568927334 /nfs/dbraw/zinc/92/73/34/568927334.db2.gz LBXALYLTIVSJCJ-UHFFFAOYSA-N 0 0 441.487 4.282 50 5 biogenic IIBARN CC(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl ZINC000027025451 568939491 /nfs/dbraw/zinc/93/94/91/568939491.db2.gz NRWVWVKYXZMXMY-NSHDSACASA-N 0 0 433.517 4.238 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000036331921 569076551 /nfs/dbraw/zinc/07/65/51/569076551.db2.gz NHQIVFXMURBVAS-OPJGWUQDSA-N 0 0 445.450 4.110 50 5 IIBARN Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000013137110 569125638 /nfs/dbraw/zinc/12/56/38/569125638.db2.gz RUGGFEKPAYTDOM-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000016741434 569160665 /nfs/dbraw/zinc/16/06/65/569160665.db2.gz GQUSQLCADYLRBM-QGZVFWFLSA-N 0 0 448.460 4.426 50 5 IIBARN CC(C)(C)OC(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000017094630 569172290 /nfs/dbraw/zinc/17/22/90/569172290.db2.gz WEPYSABIAMNYLV-UHFFFAOYSA-N 0 0 425.894 4.156 50 5 IIBARN CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002096070 569179148 /nfs/dbraw/zinc/17/91/48/569179148.db2.gz XHTZXTLSBTZFAT-GOSISDBHSA-N 0 0 427.453 4.164 50 5 biogenic IIBARN O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002198502 569191505 /nfs/dbraw/zinc/19/15/05/569191505.db2.gz YMIXABFTXPAWDV-UHFFFAOYSA-N 0 0 435.417 4.088 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002252798 569214799 /nfs/dbraw/zinc/21/47/99/569214799.db2.gz XTCVXBGHXYJWAY-QGZVFWFLSA-N 0 0 445.910 4.175 50 5 IIBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)c(F)c1 ZINC000027521897 569224727 /nfs/dbraw/zinc/22/47/27/569224727.db2.gz KPKSKAFCUANKNO-BKUYFWCQSA-N 0 0 449.438 4.461 50 5 IIBARN O=C1N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1Cc1ccc(F)cc1 ZINC000009260533 569294811 /nfs/dbraw/zinc/29/48/11/569294811.db2.gz AJQHVQMRABQQDH-YBFXNURJSA-N 0 0 434.383 4.014 50 5 IIBARN CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000009304866 569295248 /nfs/dbraw/zinc/29/52/48/569295248.db2.gz TXMHROLYZZUTSY-AWEZNQCLSA-N 0 0 441.513 4.157 50 5 IIBARN Cc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 ZINC000009704501 569297865 /nfs/dbraw/zinc/29/78/65/569297865.db2.gz GKMRVJKCNYKFSW-OAHLLOKOSA-N 0 0 425.388 4.364 50 5 IIBARN Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 ZINC000079065677 569300581 /nfs/dbraw/zinc/30/05/81/569300581.db2.gz KWAQAJPJOWQNNW-OAHLLOKOSA-N 0 0 431.514 4.027 50 5 IIBARN Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 ZINC000079065661 569300594 /nfs/dbraw/zinc/30/05/94/569300594.db2.gz KWAQAJPJOWQNNW-HNNXBMFYSA-N 0 0 431.514 4.027 50 5 IIBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1C ZINC000012993634 569305937 /nfs/dbraw/zinc/30/59/37/569305937.db2.gz WIUYLAUTOOQEJJ-HNNXBMFYSA-N 0 0 431.539 4.390 50 5 IIBARN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)OCc1ccccc1 ZINC000013097469 569309694 /nfs/dbraw/zinc/30/96/94/569309694.db2.gz XVGBNZILMADANB-HXUWFJFHSA-N 0 0 437.427 4.210 50 5 IIBARN Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C[C@@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000013137241 569311511 /nfs/dbraw/zinc/31/15/11/569311511.db2.gz FNXCQDPRDGOYML-NTKDMRAZSA-N 0 0 447.491 4.355 50 5 IIBARN O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000013305035 569312826 /nfs/dbraw/zinc/31/28/26/569312826.db2.gz SHVZXTNBDHDEIT-CQSZACIVSA-N 0 0 433.635 4.041 50 5 IIBARN Cc1ccc(N2CCOC2=O)cc1NC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000078947383 569320308 /nfs/dbraw/zinc/32/03/08/569320308.db2.gz LVYHBHARQIABBS-HNNXBMFYSA-N 0 0 438.484 4.348 50 5 IIBARN O=c1c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCc1ccc(Cl)cc1 ZINC000020131032 569335345 /nfs/dbraw/zinc/33/53/45/569335345.db2.gz PFXLKBPJSLFPEH-UHFFFAOYSA-N 0 0 435.867 4.016 50 5 IIBARN Cc1c(NC(=O)c2cc(I)cc([N+](=O)[O-])c2)cccc1OC(F)F ZINC000095451719 569367919 /nfs/dbraw/zinc/36/79/19/569367919.db2.gz YMVOUGPHYXGRDW-UHFFFAOYSA-N 0 0 448.163 4.362 50 5 IIBARN CCN1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(Cl)cc2)CC1 ZINC000096278499 569389115 /nfs/dbraw/zinc/38/91/15/569389115.db2.gz OAZKAVVOGKYWQS-IBGZPJMESA-N 0 0 440.931 4.416 50 5 IIBARN C[C@@]1(CNC(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(F)cc2)CCCO1 ZINC000096290621 569391005 /nfs/dbraw/zinc/39/10/05/569391005.db2.gz BVALHHZZIANKMD-JPYJTQIMSA-N 0 0 425.460 4.423 50 5 IIBARN CCN1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cc(C)ccc2F)CC1 ZINC000096290804 569391018 /nfs/dbraw/zinc/39/10/18/569391018.db2.gz SZSYIZANBCSSLA-SFHVURJKSA-N 0 0 438.503 4.210 50 5 IIBARN NC(=S)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000096400850 569400289 /nfs/dbraw/zinc/40/02/89/569400289.db2.gz QJRKKZNCCYNRRE-ZNUHKOGQSA-N 0 0 437.481 4.343 50 5 IIBARN COc1ccc([C@H]2SCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000002477815 569404629 /nfs/dbraw/zinc/40/46/29/569404629.db2.gz YNHRGZKBJYFDFX-MRXNPFEDSA-N 0 0 448.444 4.059 50 5 IIBARN COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2C)n[nH]1 ZINC000002652059 569414972 /nfs/dbraw/zinc/41/49/72/569414972.db2.gz CNBSXNRGDSAPIV-UHFFFAOYSA-N 0 0 433.877 4.081 50 5 IIBARN Cc1ccccc1N[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002688214 569416691 /nfs/dbraw/zinc/41/66/91/569416691.db2.gz FPMMXCSCQRIUHN-OAHLLOKOSA-N 0 0 447.662 4.350 50 5 IIBARN Cc1cccc(C(=O)N[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 ZINC000002701999 569417302 /nfs/dbraw/zinc/41/73/02/569417302.db2.gz LHAUUCAPXBSURI-HNNXBMFYSA-N 0 0 448.646 4.317 50 5 IIBARN CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002827710 569423174 /nfs/dbraw/zinc/42/31/74/569423174.db2.gz JAMDOACHBBRJTK-UHFFFAOYSA-N 0 0 433.530 4.438 50 5 IIBARN CNc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000028911270 569423364 /nfs/dbraw/zinc/42/33/64/569423364.db2.gz HKJNQBSMWYKQGU-QFIPXVFZSA-N 0 0 432.436 4.179 50 5 IIBARN O=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000003039770 569437245 /nfs/dbraw/zinc/43/72/45/569437245.db2.gz KKSWYRBBKKCRBJ-AWEZNQCLSA-N 0 0 434.619 4.008 50 5 IIBARN CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 ZINC000003308261 569445320 /nfs/dbraw/zinc/44/53/20/569445320.db2.gz BCJRSJJRHFJVTB-STQMWFEESA-N 0 0 432.498 4.364 50 5 IIBARN COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1cccc([N+](=O)[O-])c1 ZINC000003320420 569445974 /nfs/dbraw/zinc/44/59/74/569445974.db2.gz MMMIQUWBVZUFMA-CQSZACIVSA-N 0 0 432.477 4.404 50 5 IIBARN CN(c1ccccc1)c1ccccc1NC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000058201758 569450358 /nfs/dbraw/zinc/45/03/58/569450358.db2.gz IBJRXMAVFCGFBG-UHFFFAOYSA-N 0 0 432.484 4.112 50 5 IIBARN CCN(c1cccc(C)c1)[C@@H](C(=O)NC1CCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000003626235 569455189 /nfs/dbraw/zinc/45/51/89/569455189.db2.gz IFMAUMSODBXPHE-JOCHJYFZSA-N 0 0 425.485 4.258 50 5 IIBARN Cc1nc(NC(=O)COc2ccccc2[N+](=O)[O-])sc1-c1nc(-c2cccs2)no1 ZINC000031815335 569457948 /nfs/dbraw/zinc/45/79/48/569457948.db2.gz KQBKVYCCKPJNSZ-UHFFFAOYSA-N 0 0 443.466 4.156 50 5 IIBARN C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000008383611 569462571 /nfs/dbraw/zinc/46/25/71/569462571.db2.gz MSIVOPKUKOCDCT-OXJNMPFZSA-N 0 0 444.484 4.137 50 5 IIBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O ZINC000008383920 569462634 /nfs/dbraw/zinc/46/26/34/569462634.db2.gz VJENEWYIPMWWFJ-OVCLIPMQSA-N 0 0 436.829 4.108 50 5 IIBARN COc1ccc(NC(=O)COc2ccc3c(c2)occ(-c2ccccc2)c3=O)c([N+](=O)[O-])c1 ZINC000008717319 569471023 /nfs/dbraw/zinc/47/10/23/569471023.db2.gz WBOLMEVXENXTNQ-UHFFFAOYSA-N 0 0 446.415 4.394 50 5 IIBARN Cc1ccccc1N1C(=O)C(=Cc2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)o2)NC1=S ZINC000008782578 569475818 /nfs/dbraw/zinc/47/58/18/569475818.db2.gz PPRHCTHSBFXBLA-OVCLIPMQSA-N 0 0 443.872 4.068 50 5 IIBARN CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000008843888 569478566 /nfs/dbraw/zinc/47/85/66/569478566.db2.gz WPLVRCDDVCLFRR-INIZCTEOSA-N 0 0 437.308 4.333 50 5 IIBARN CCOP(=O)(OCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1cccnc1 ZINC000008845999 569478976 /nfs/dbraw/zinc/47/89/76/569478976.db2.gz VZEGUIGOPNMDQE-UHFFFAOYSA-N 0 0 446.400 4.072 50 5 IIBARN CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1cc(C)sc1C ZINC000040080858 569486606 /nfs/dbraw/zinc/48/66/06/569486606.db2.gz URCDOXDJPDWNEX-FZKQIMNGSA-N 0 0 435.571 4.002 50 5 IIBARN O=C(Nc1cccc(N2CCNC2=O)c1)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000040142344 569491855 /nfs/dbraw/zinc/49/18/55/569491855.db2.gz BVVJONDXNHJGJC-UHFFFAOYSA-N 0 0 426.816 4.290 50 5 IIBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)cc1C ZINC000008997432 569495840 /nfs/dbraw/zinc/49/58/40/569495840.db2.gz KVYBYIFQRASPDM-IBGZPJMESA-N 0 0 439.519 4.388 50 5 IIBARN C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000009012508 569496542 /nfs/dbraw/zinc/49/65/42/569496542.db2.gz KQWRNILMFYKYPW-UHFFFAOYSA-N 0 0 433.258 4.044 50 5 IIBARN O=[N+]([O-])c1cccnc1Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000009127497 569505206 /nfs/dbraw/zinc/50/52/06/569505206.db2.gz NXVJQJWSTYFXML-UHFFFAOYSA-N 0 0 449.286 4.297 50 5 IIBARN CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1 ZINC000009166311 569508863 /nfs/dbraw/zinc/50/88/63/569508863.db2.gz JVQQZYCZAHXHKG-UHFFFAOYSA-N 0 0 444.900 4.303 50 5 IIBARN Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000009198253 569511082 /nfs/dbraw/zinc/51/10/82/569511082.db2.gz QFNFQUUPPFOTMZ-UHFFFAOYSA-N 0 0 448.410 4.177 50 5 IIBARN Cc1c(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000009495356 569541113 /nfs/dbraw/zinc/54/11/13/569541113.db2.gz BFIILJLCVGMOGP-JOCHJYFZSA-N 0 0 437.402 4.365 50 5 IIBARN Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])o2)cc1 ZINC000010045112 569577524 /nfs/dbraw/zinc/57/75/24/569577524.db2.gz IWWWDTXQWKBFSQ-UHFFFAOYSA-N 0 0 443.843 4.326 50 5 IIBARN C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006177172 193888325 /nfs/dbraw/zinc/88/83/25/193888325.db2.gz PDEUCPNEIMKPHL-HNNXBMFYSA-N 0 0 446.492 4.357 50 5 IIBARN O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000013946328 132355509 /nfs/dbraw/zinc/35/55/09/132355509.db2.gz LMKDWSACZXIXGY-UHFFFAOYSA-N 0 0 442.585 4.158 50 5 IIBARN CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1 ZINC000020883657 519706663 /nfs/dbraw/zinc/70/66/63/519706663.db2.gz FORNXEOLRCWXEB-UHFFFAOYSA-N 0 0 444.443 4.220 50 5 IIBARN CCOc1cc(C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)c([N+](=O)[O-])cc1OC ZINC000012785270 520663941 /nfs/dbraw/zinc/66/39/41/520663941.db2.gz YOADPZXNIHAUNS-LJQANCHMSA-N 0 0 447.919 4.222 50 5 IIBARN CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012413678 521619088 /nfs/dbraw/zinc/61/90/88/521619088.db2.gz IWCBMCIUFNINCF-UHFFFAOYSA-N 0 0 429.454 4.088 50 5 IIBARN COC(=O)c1cnc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)c([N+](=O)[O-])c1 ZINC000012370011 522341384 /nfs/dbraw/zinc/34/13/84/522341384.db2.gz ADUJMRVDOPWYBB-UHFFFAOYSA-N 0 0 426.241 4.020 50 5 IIBARN COc1ccc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-] ZINC000012628964 523725300 /nfs/dbraw/zinc/72/53/00/523725300.db2.gz ZSPIWIGEZHMBCR-IBGZPJMESA-N 0 0 430.464 4.204 50 5 IIBARN COc1ccc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1OC ZINC000035225834 524716094 /nfs/dbraw/zinc/71/60/94/524716094.db2.gz HWXMTAUHROEUDB-UHFFFAOYSA-N 0 0 429.454 4.156 50 5 IIBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2=O)cc1 ZINC000012546831 524933002 /nfs/dbraw/zinc/93/30/02/524933002.db2.gz VZTUCKOPODNODI-FYJGNVAPSA-N 0 0 444.403 4.451 50 5 IIBARN Cc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)[C@H](C)C2)c(F)cc1[N+](=O)[O-] ZINC000022497019 525074893 /nfs/dbraw/zinc/07/48/93/525074893.db2.gz UFTRISPFERXRPG-LLVKDONJSA-N 0 0 427.810 4.325 50 5 IIBARN Cc1ccc(NC(=O)[C@H](NC[C@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012599904 525218205 /nfs/dbraw/zinc/21/82/05/525218205.db2.gz KISILZSJGINQGN-FDDCHVKYSA-N 0 0 433.464 4.013 50 5 IIBARN Cc1[nH]c2c(cc(C)cc2CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000048374257 525415496 /nfs/dbraw/zinc/41/54/96/525415496.db2.gz WXLISRHBIIVITQ-UHFFFAOYSA-N 0 0 442.541 4.398 50 5 IIBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccco3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000012461815 525518550 /nfs/dbraw/zinc/51/85/50/525518550.db2.gz UONVEOMOPWCALX-NTEUORMPSA-N 0 0 441.421 4.154 50 5 IIBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000012854038 525565867 /nfs/dbraw/zinc/56/58/67/525565867.db2.gz ODQQMNHKIOFRPP-UHFFFAOYSA-N 0 0 445.541 4.039 50 5 IIBARN COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000015868213 525656768 /nfs/dbraw/zinc/65/67/68/525656768.db2.gz NAEZWORJYYPDIR-OAHLLOKOSA-N 0 0 435.465 4.181 50 5 IIBARN Cc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2ncn(Cc3cccc(F)c3)c(=O)c12 ZINC000020741058 525657882 /nfs/dbraw/zinc/65/78/82/525657882.db2.gz KTHQEAUFTQGMMO-UHFFFAOYSA-N 0 0 438.440 4.114 50 5 IIBARN Cc1ccc(-c2noc([C@@H](C)N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 ZINC000012536542 525883655 /nfs/dbraw/zinc/88/36/55/525883655.db2.gz AGTCFBROPYPZJP-OAHLLOKOSA-N 0 0 427.892 4.490 50 5 IIBARN O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000012791895 526661157 /nfs/dbraw/zinc/66/11/57/526661157.db2.gz RKUYESOWGRFEGS-INIZCTEOSA-N 0 0 447.285 4.496 50 5 IIBARN O=C1C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC(=S)N1C[C@@H]1CCCO1 ZINC000020602292 526944657 /nfs/dbraw/zinc/94/46/57/526944657.db2.gz YSIDDMIHKPDUDK-WFSQQTBHSA-N 0 0 433.873 4.156 50 5 IIBARN O=C1N(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F ZINC000012414790 527038272 /nfs/dbraw/zinc/03/82/72/527038272.db2.gz IAKQPRTVNDLWHA-UHFFFAOYSA-N 0 0 445.403 4.209 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccccc1[N+](=O)[O-] ZINC000012868613 527187930 /nfs/dbraw/zinc/18/79/30/527187930.db2.gz IMNVJCVMVAUQJH-HSZRJFAPSA-N 0 0 436.851 4.256 50 5 IIBARN O=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2o1 ZINC000012746194 527474256 /nfs/dbraw/zinc/47/42/56/527474256.db2.gz DBCFDLSDUSBLDJ-UHFFFAOYSA-N 0 0 449.746 4.141 50 5 IIBARN CC1CCN(c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2[N+](=O)[O-])CC1 ZINC000013095676 535283843 /nfs/dbraw/zinc/28/38/43/535283843.db2.gz RXGULYIRKNSKRC-UHFFFAOYSA-N 0 0 442.947 4.447 50 5 IIBARN CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc(SC)c([N+](=O)[O-])c3)c2)c1C ZINC000032832591 556417579 /nfs/dbraw/zinc/41/75/79/556417579.db2.gz MFMNERYIMDWGET-UHFFFAOYSA-N 0 0 440.481 4.240 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)o1 ZINC000013590712 556529037 /nfs/dbraw/zinc/52/90/37/556529037.db2.gz FYXTWANUUVABAD-SRZZPIQSSA-N 0 0 447.472 4.251 50 5 IIBARN O=C(NC(=S)NCCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1 ZINC000015821906 556554067 /nfs/dbraw/zinc/55/40/67/556554067.db2.gz LDRWCIMCICEIKZ-UHFFFAOYSA-N 0 0 427.313 4.008 50 5 IIBARN CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000032962613 556582955 /nfs/dbraw/zinc/58/29/55/556582955.db2.gz UPILCIWIVKEUBF-UHFFFAOYSA-N 0 0 429.427 4.212 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1Cl ZINC000013686545 556710467 /nfs/dbraw/zinc/71/04/67/556710467.db2.gz ZQCIRMREFLSTAI-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN CC(C)CNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000013765999 556728926 /nfs/dbraw/zinc/72/89/26/556728926.db2.gz JEQIXSVCRSNUJU-KGENOOAVSA-N 0 0 433.464 4.398 50 5 IIBARN Cc1nn(-c2ccc(C)c(Cl)c2)c(C)c1CC(=O)NCCNc1ccc([N+](=O)[O-])cc1 ZINC000048324281 557064896 /nfs/dbraw/zinc/06/48/96/557064896.db2.gz FFXQKLLREXSJQJ-UHFFFAOYSA-N 0 0 441.919 4.130 50 5 IIBARN O=C1OC(c2cccc(I)c2)=N/C1=C/C=C\c1ccccc1[N+](=O)[O-] ZINC000033340981 557122017 /nfs/dbraw/zinc/12/20/17/557122017.db2.gz SYEJVZQBMUHXCI-SYBIFWDYSA-N 0 0 446.200 4.100 50 5 IIBARN CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000017836917 557125166 /nfs/dbraw/zinc/12/51/66/557125166.db2.gz KQUUKWFYSLEOIV-ZLNRFVROSA-N 0 0 443.459 4.208 50 5 IIBARN C[C@@H](Sc1cc(C(=O)NC2CC2)c2ccccc2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000024754326 557133798 /nfs/dbraw/zinc/13/37/98/557133798.db2.gz LBBZXAAJYNYUJW-CYBMUJFWSA-N 0 0 436.493 4.155 50 5 IIBARN COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccccc1)CC2 ZINC000000716133 557148068 /nfs/dbraw/zinc/14/80/68/557148068.db2.gz XJNALYCRJLKSSS-VWLOTQADSA-N 0 0 448.475 4.165 50 5 IIBARN CCOc1cc2c(cc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1)O[C@H](C)C2 ZINC000024828712 557165277 /nfs/dbraw/zinc/16/52/77/557165277.db2.gz LUTJQZQADLRAJW-LLVKDONJSA-N 0 0 435.274 4.009 50 5 IIBARN COc1ccc2cc(-c3c4cn[nH]c4nc4c5ccc(O)c(C)c5oc43)c(=O)n(C)c2c1 ZINC000218167530 557180742 /nfs/dbraw/zinc/18/07/42/557180742.db2.gz ABBYVPZLYFMTOZ-UHFFFAOYSA-N 0 0 426.432 4.399 50 5 IIBARN COc1ccc(OC)c2c1s/c(=N\C(=O)c1cc3c(ccc4ccccc43)oc1=O)n2C ZINC000100908903 557199574 /nfs/dbraw/zinc/19/95/74/557199574.db2.gz GYICVMPXNVYLHV-IZHYLOQSSA-N 0 0 446.484 4.258 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000018165877 557244999 /nfs/dbraw/zinc/24/49/99/557244999.db2.gz XXNWPIAJAWISGN-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000000828559 557266315 /nfs/dbraw/zinc/26/63/15/557266315.db2.gz QKPOONNEJWZCFT-AWEZNQCLSA-N 0 0 447.731 4.008 50 5 IIBARN COc1ccc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)c([N+](=O)[O-])c1 ZINC000000832916 557278112 /nfs/dbraw/zinc/27/81/12/557278112.db2.gz BGSFHPVTBNPXBN-NHDPSOOVSA-N 0 0 447.472 4.251 50 5 IIBARN O=C(NCc1ccccc1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845308 557452581 /nfs/dbraw/zinc/45/25/81/557452581.db2.gz IWSJMHUFSAANET-UHFFFAOYSA-N 0 0 441.369 4.253 50 5 IIBARN O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCC[C@@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000107066900 557534501 /nfs/dbraw/zinc/53/45/01/557534501.db2.gz AVYUXWLJBFZLIZ-IIBYNOLFSA-N 0 0 442.903 4.215 50 5 IIBARN Cc1ccc(F)c([C@@H](CC(=O)NCC[NH+]2CCCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)c1 ZINC000107076746 557534619 /nfs/dbraw/zinc/53/46/19/557534619.db2.gz RCTHNLGZTMNRMJ-GOSISDBHSA-N 0 0 438.503 4.258 50 5 IIBARN C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C ZINC000001074342 562920260 /nfs/dbraw/zinc/92/02/60/562920260.db2.gz VDEFVSPDRMOQOC-GFCCVEGCSA-N 0 0 431.905 4.160 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12 ZINC000008617317 562959701 /nfs/dbraw/zinc/95/97/01/562959701.db2.gz VESHGKGXRCRQEQ-UHFFFAOYSA-N 0 0 433.468 4.343 50 5 biogenic IIBARN COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009087866 562966922 /nfs/dbraw/zinc/96/69/22/562966922.db2.gz IAPNMHCRHBSGJL-UHFFFAOYSA-N 0 0 429.432 4.292 50 5 IIBARN CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O ZINC000000979836 568647574 /nfs/dbraw/zinc/64/75/74/568647574.db2.gz VJENEWYIPMWWFJ-NVNXTCNLSA-N 0 0 436.829 4.108 50 5 IIBARN COc1cccc([C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)c1OC ZINC000000984674 568648817 /nfs/dbraw/zinc/64/88/17/568648817.db2.gz DKFBVULVTSEQGF-VXKWHMMOSA-N 0 0 449.415 4.422 50 5 IIBARN O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1[N+](=O)[O-] ZINC000001068703 568655518 /nfs/dbraw/zinc/65/55/18/568655518.db2.gz YRXFPCGFHIHKPM-UHFFFAOYSA-N 0 0 432.461 4.208 50 5 IIBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(c1ccccn1)C3=O ZINC000001118388 568659421 /nfs/dbraw/zinc/65/94/21/568659421.db2.gz SXKNZUJGRVFLOF-NRFANRHFSA-N 0 0 427.416 4.463 50 5 IIBARN CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000001131388 568661604 /nfs/dbraw/zinc/66/16/04/568661604.db2.gz WMEYHKJCGAXQRH-QGZVFWFLSA-N 0 0 448.460 4.426 50 5 IIBARN Cc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001156554 568662686 /nfs/dbraw/zinc/66/26/86/568662686.db2.gz UXPJHMAIYCHUJG-QGZVFWFLSA-N 0 0 435.267 4.477 50 5 IIBARN CC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])cc1 ZINC000015161478 568731886 /nfs/dbraw/zinc/73/18/86/568731886.db2.gz APVAAPYSFIDHMU-UHFFFAOYSA-N 0 0 446.525 4.329 50 5 IIBARN COC(=O)c1ccc(O[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)C(C)(C)C)cc1 ZINC000025692879 568775167 /nfs/dbraw/zinc/77/51/67/568775167.db2.gz GXWKQGYQOFRBFK-KRWDZBQOSA-N 0 0 448.859 4.036 50 5 IIBARN Cc1ccc2nc(-c3ccco3)nc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)c2c1 ZINC000085412281 568818214 /nfs/dbraw/zinc/81/82/14/568818214.db2.gz USWBFBGZQOTVMU-UHFFFAOYSA-N 0 0 443.463 4.069 50 5 IIBARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COc1ccccc1[N+](=O)[O-])CC2 ZINC000016002235 568862273 /nfs/dbraw/zinc/86/22/73/568862273.db2.gz AFRIZTVORZPATQ-RUZDIDTESA-N 0 0 448.475 4.165 50 5 IIBARN Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3F)[C@H](C)C2)c(F)cc1[N+](=O)[O-] ZINC000016266390 568875228 /nfs/dbraw/zinc/87/52/28/568875228.db2.gz DTMYSFQWAVWTED-LLVKDONJSA-N 0 0 427.810 4.325 50 5 IIBARN Cc1ccc(-c2csc3ncn(CCC(=O)Nc4cccc([N+](=O)[O-])c4)c(=O)c23)cc1 ZINC000012980000 568891953 /nfs/dbraw/zinc/89/19/53/568891953.db2.gz DNTAFHCOOHHMID-UHFFFAOYSA-N 0 0 434.477 4.370 50 5 IIBARN COc1ccc(CNc2nc(-c3ccc(C)cc3)nn2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000016426239 568896706 /nfs/dbraw/zinc/89/67/06/568896706.db2.gz PQNITUKRNPKDGH-UHFFFAOYSA-N 0 0 443.463 4.471 50 5 IIBARN CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000001793741 568908119 /nfs/dbraw/zinc/90/81/19/568908119.db2.gz WCLQIDPBCODTHD-SFHVURJKSA-N 0 0 443.521 4.498 50 5 biogenic IIBARN Cc1cc(C)c(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c(C)c1 ZINC000001799320 568908377 /nfs/dbraw/zinc/90/83/77/568908377.db2.gz UODJUWJLWYJNIV-UHFFFAOYSA-N 0 0 431.495 4.062 50 5 IIBARN O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1C(F)(F)F ZINC000001807651 568908788 /nfs/dbraw/zinc/90/87/88/568908788.db2.gz SEBUBUITNMSWMI-UHFFFAOYSA-N 0 0 449.385 4.409 50 5 IIBARN Cc1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCCC4)c3C2)cc1[N+](=O)[O-] ZINC000016533432 568920578 /nfs/dbraw/zinc/92/05/78/568920578.db2.gz RFVVADSINRERCP-UHFFFAOYSA-N 0 0 443.507 4.159 50 5 IIBARN COc1cc(C(=O)N(CCCCO)C2CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000089429303 568924840 /nfs/dbraw/zinc/92/48/40/568924840.db2.gz CAUTWCXQGJNYBW-UHFFFAOYSA-N 0 0 434.876 4.426 50 5 IIBARN O=c1/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2nc(/C=C/c3ccccc3)nn12 ZINC000027022462 568938903 /nfs/dbraw/zinc/93/89/03/568938903.db2.gz JZKPGCQPJWSRTH-NCQAQJBZSA-N 0 0 442.456 4.037 50 5 IIBARN Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)c(-n2nc3ccccc3n2)c1 ZINC000002067705 568941148 /nfs/dbraw/zinc/94/11/48/568941148.db2.gz RWNSISXTKXKNLX-UHFFFAOYSA-N 0 0 433.380 4.073 50 5 IIBARN COc1cc(OC)cc(N(Cc2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247072 568982052 /nfs/dbraw/zinc/98/20/52/568982052.db2.gz YFTLJYHPCKNRQU-UHFFFAOYSA-N 0 0 442.493 4.316 50 5 IIBARN CC(=O)Nc1cccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)c1 ZINC000016992600 569169679 /nfs/dbraw/zinc/16/96/79/569169679.db2.gz WIBMZJVUIAHLIX-UHFFFAOYSA-N 0 0 435.465 4.490 50 5 IIBARN COc1ccc2c3ccc(OC(=O)CNC(=O)OCc4ccccc4)c(C)c3oc(=O)c2c1 ZINC000002096465 569179235 /nfs/dbraw/zinc/17/92/35/569179235.db2.gz KBWKGOSLNJPFMZ-UHFFFAOYSA-N 0 0 447.443 4.095 50 5 biogenic IIBARN COc1ccc2c3ccc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000002151843 569187294 /nfs/dbraw/zinc/18/72/94/569187294.db2.gz FJYCBMQZZZPIND-ZDUSSCGKSA-N 0 0 427.453 4.082 50 5 biogenic IIBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1CCOC ZINC000002198765 569191523 /nfs/dbraw/zinc/19/15/23/569191523.db2.gz LSHJGVUHCSIQHQ-UHFFFAOYSA-N 0 0 433.899 4.146 50 5 IIBARN Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccc(Cl)c2)cc([N+](=O)[O-])c1 ZINC000002209284 569191991 /nfs/dbraw/zinc/19/19/91/569191991.db2.gz ALXWVRNGTPURSZ-UHFFFAOYSA-N 0 0 431.792 4.092 50 5 IIBARN CCc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)c1 ZINC000002249009 569214679 /nfs/dbraw/zinc/21/46/79/569214679.db2.gz YNBUETIOEWXMNW-LJQANCHMSA-N 0 0 439.519 4.333 50 5 IIBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(CC(C)C)c3=O)c1 ZINC000002249209 569214710 /nfs/dbraw/zinc/21/47/10/569214710.db2.gz DMGOSDRRUIJPJH-UHFFFAOYSA-N 0 0 443.507 4.265 50 5 IIBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2)c3=O)cc1 ZINC000002323643 569274348 /nfs/dbraw/zinc/27/43/48/569274348.db2.gz GWBKRXBLXUCSDK-UHFFFAOYSA-N 0 0 447.498 4.400 50 5 IIBARN CCCOc1c(I)cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1OC ZINC000009235841 569294688 /nfs/dbraw/zinc/29/46/88/569294688.db2.gz XKUGQXNGIHIUKB-AATRIKPKSA-N 0 0 444.225 4.464 50 5 IIBARN Cc1ccc(NC2=N[C@H](c3cc([N+](=O)[O-])ccc3Cl)n3c(=O)cc(C)nc3N2)c(C)c1 ZINC000009293770 569295090 /nfs/dbraw/zinc/29/50/90/569295090.db2.gz UZDONODWKCECSF-IBGZPJMESA-N 0 0 438.875 4.171 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(CC)cc2)c1=O ZINC000002398132 569298541 /nfs/dbraw/zinc/29/85/41/569298541.db2.gz HUFGTPKVDVCANJ-UHFFFAOYSA-N 0 0 427.508 4.273 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c1=O ZINC000002422859 569302214 /nfs/dbraw/zinc/30/22/14/569302214.db2.gz UZDGWPGALQEICG-UHFFFAOYSA-N 0 0 445.498 4.217 50 5 IIBARN COc1ccc(NC(=S)NC(=O)c2c(C)onc2-c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000012040328 569303562 /nfs/dbraw/zinc/30/35/62/569303562.db2.gz GDGRPVOOCZIVFX-UHFFFAOYSA-N 0 0 446.872 4.347 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc(Cl)cc3)c2ncn1C[C@@H]1CCCO1 ZINC000002442097 569304243 /nfs/dbraw/zinc/30/42/43/569304243.db2.gz KOOAGZNYWNSQGD-KRWDZBQOSA-N 0 0 445.910 4.175 50 5 IIBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCC4)c3-c3ccc[nH]c3=O)c2ccc1O ZINC000079488078 569331123 /nfs/dbraw/zinc/33/11/23/569331123.db2.gz IZHGITRDBIBHOG-UHFFFAOYSA-N 0 0 430.464 4.499 50 5 IIBARN CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)CCC4)cc1 ZINC000020152580 569353406 /nfs/dbraw/zinc/35/34/06/569353406.db2.gz RVOYQXSJTQMFCZ-UHFFFAOYSA-N 0 0 447.516 4.222 50 5 IIBARN O=C1c2cccc3c(NCCO)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc21 ZINC000095470801 569371726 /nfs/dbraw/zinc/37/17/26/569371726.db2.gz ZOCAAAVXYCDJGB-UHFFFAOYSA-N 0 0 427.416 4.106 50 5 IIBARN CCN1CCN(C(=O)C[C@H](c2c[nH]c3ccc(Cl)cc32)c2ccccc2[N+](=O)[O-])CC1 ZINC000096275208 569388309 /nfs/dbraw/zinc/38/83/09/569388309.db2.gz NGPORNBJORHAHV-SFHVURJKSA-N 0 0 440.931 4.416 50 5 IIBARN O=C(c1ccco1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CCc1ccccc1 ZINC000096278791 569389197 /nfs/dbraw/zinc/38/91/97/569389197.db2.gz ZASBIBMFNYYYCE-UHFFFAOYSA-N 0 0 432.436 4.165 50 5 IIBARN Cc1nnc(SCc2ccccc2C(=O)NCc2ccco2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000096290891 569390988 /nfs/dbraw/zinc/39/09/88/569390988.db2.gz SKLQHRJRQXEWFO-UHFFFAOYSA-N 0 0 449.492 4.299 50 5 IIBARN O=[N+]([O-])c1cccc(CSC2=NCCN2S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000002711845 569417572 /nfs/dbraw/zinc/41/75/72/569417572.db2.gz MFWNJEAHGDISDA-UHFFFAOYSA-N 0 0 427.507 4.042 50 5 IIBARN Cc1cc(C)n(CCCNC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000002796614 569421632 /nfs/dbraw/zinc/42/16/32/569421632.db2.gz GWJGANXPLWLHAM-UHFFFAOYSA-N 0 0 442.903 4.461 50 5 IIBARN O=C(Nc1cnn(CC(F)(F)F)c1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000002796209 569422105 /nfs/dbraw/zinc/42/21/05/569422105.db2.gz MZSLYRITGZRSBU-UHFFFAOYSA-N 0 0 444.753 4.431 50 5 IIBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCc1ccccc1 ZINC000002814760 569422859 /nfs/dbraw/zinc/42/28/59/569422859.db2.gz DANSBNYNKOPKJX-UHFFFAOYSA-N 0 0 435.505 4.397 50 5 IIBARN O=C(Oc1ccc(Br)cc1Br)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002860092 569423522 /nfs/dbraw/zinc/42/35/22/569423522.db2.gz WJPLMRIKZJUJNY-UHFFFAOYSA-N 0 0 446.007 4.247 50 5 IIBARN COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000002884799 569424073 /nfs/dbraw/zinc/42/40/73/569424073.db2.gz FDPXBGJRNVWQSL-GFCCVEGCSA-N 0 0 431.514 4.167 50 5 IIBARN O=C(Nn1c(=O)c2sccc2nc1SCc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000002925523 569425642 /nfs/dbraw/zinc/42/56/42/569425642.db2.gz DCFLBROOVZSZSR-UHFFFAOYSA-N 0 0 438.490 4.042 50 5 IIBARN O=C(Nc1ncc(Br)cc1Br)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003069806 569439797 /nfs/dbraw/zinc/43/97/97/569439797.db2.gz PMWGWVJXSLKWQZ-UHFFFAOYSA-N 0 0 435.459 4.421 50 5 IIBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000003506995 569452904 /nfs/dbraw/zinc/45/29/04/569452904.db2.gz OEDMAFOFIQQUAZ-UHFFFAOYSA-N 0 0 428.473 4.495 50 5 IIBARN Cc1nc(C)c([C@@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1 ZINC000058439031 569454724 /nfs/dbraw/zinc/45/47/24/569454724.db2.gz FGEPOHGLYMRVDZ-CJNGLKHVSA-N 0 0 434.518 4.111 50 5 IIBARN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000003663311 569455941 /nfs/dbraw/zinc/45/59/41/569455941.db2.gz GTAWFJXAPVFRQO-KRWDZBQOSA-N 0 0 428.470 4.094 50 5 IIBARN Cc1nc(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc1-c1nc(-c2ccccc2)no1 ZINC000031812485 569457863 /nfs/dbraw/zinc/45/78/63/569457863.db2.gz CUPAJELAEWIHMP-UHFFFAOYSA-N 0 0 437.437 4.094 50 5 IIBARN Cc1cc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1C ZINC000008310406 569462541 /nfs/dbraw/zinc/46/25/41/569462541.db2.gz HUOGBXIMILEOJB-LJQANCHMSA-N 0 0 425.485 4.149 50 5 IIBARN C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000008383606 569462574 /nfs/dbraw/zinc/46/25/74/569462574.db2.gz MSIVOPKUKOCDCT-JXFKEZNVSA-N 0 0 444.484 4.137 50 5 IIBARN C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008720597 569471618 /nfs/dbraw/zinc/47/16/18/569471618.db2.gz YOKOGTAJZLKDQY-INIZCTEOSA-N 0 0 436.493 4.315 50 5 IIBARN CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000008721688 569471781 /nfs/dbraw/zinc/47/17/81/569471781.db2.gz TVOYHGTUYYJWPH-UHFFFAOYSA-N 0 0 447.538 4.147 50 5 IIBARN C[C@H](OC(=O)CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000008825811 569477444 /nfs/dbraw/zinc/47/74/44/569477444.db2.gz PSDCTMORCVXZFL-LBPRGKRZSA-N 0 0 442.415 4.417 50 5 IIBARN Cc1ccc(CN2c3ccccc3[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000008856403 569479784 /nfs/dbraw/zinc/47/97/84/569479784.db2.gz IWIHDCWUESTGFV-VWLOTQADSA-N 0 0 430.460 4.219 50 5 IIBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c(=O)n1CCC(C)C ZINC000008871126 569480714 /nfs/dbraw/zinc/48/07/14/569480714.db2.gz NVEPDCFQDIQZSI-UHFFFAOYSA-N 0 0 441.491 4.367 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000008922424 569486937 /nfs/dbraw/zinc/48/69/37/569486937.db2.gz RWGRXYWDBFQQMU-RUZDIDTESA-N 0 0 430.460 4.035 50 5 IIBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1cccc(C)n1)C3=O ZINC000009013264 569496629 /nfs/dbraw/zinc/49/66/29/569496629.db2.gz MAAZSAGSGJTPAR-OAQYLSRUSA-N 0 0 427.416 4.463 50 5 IIBARN COCCCn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccc(C(C)(C)C)cc1 ZINC000009128879 569505566 /nfs/dbraw/zinc/50/55/66/569505566.db2.gz BQVTYXWYYIEFKK-UHFFFAOYSA-N 0 0 431.536 4.249 50 5 IIBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000009313345 569521912 /nfs/dbraw/zinc/52/19/12/569521912.db2.gz QTTJYWUJBQKXDZ-KIHHCIJBSA-N 0 0 441.443 4.491 50 5 IIBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C[C@@H]1CCCO1)C3=O ZINC000009360771 569525806 /nfs/dbraw/zinc/52/58/06/569525806.db2.gz WIVZWPHPNSRLEC-LAUBAEHRSA-N 0 0 434.448 4.042 50 5 IIBARN CCOc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000009381050 569528082 /nfs/dbraw/zinc/52/80/82/569528082.db2.gz HDNRUUVHMVSXIW-UHFFFAOYSA-N 0 0 429.498 4.137 50 5 IIBARN O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1Cc1ccccc1[N+](=O)[O-] ZINC000070017242 569528625 /nfs/dbraw/zinc/52/86/25/569528625.db2.gz RFXRRAMVUCBAKF-DEOSSOPVSA-N 0 0 433.483 4.020 50 5 IIBARN CC[C@@H](C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000009426410 569533301 /nfs/dbraw/zinc/53/33/01/569533301.db2.gz AFNZZPSCZLWYAB-MRXNPFEDSA-N 0 0 445.541 4.148 50 5 IIBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 ZINC000009540128 569545745 /nfs/dbraw/zinc/54/57/45/569545745.db2.gz FWNJCTVXAWWWTA-FQEVSTJZSA-N 0 0 436.399 4.261 50 5 IIBARN O=C(C[C@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000009546861 569546313 /nfs/dbraw/zinc/54/63/13/569546313.db2.gz OLGZUKXNXJIULP-CZNRWDAFSA-N 0 0 428.444 4.115 50 5 IIBARN CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1C ZINC000009588526 569549916 /nfs/dbraw/zinc/54/99/16/569549916.db2.gz DQNKDYCCYVTOLF-UHFFFAOYSA-N 0 0 441.484 4.162 50 5 IIBARN O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1C(=O)c1ccccc1 ZINC000009963390 569575781 /nfs/dbraw/zinc/57/57/81/569575781.db2.gz WWJSLTNURJTMFL-UHFFFAOYSA-N 0 0 438.823 4.275 50 5 IIBARN Cc1cc(Br)ccc1NC(=O)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000010187816 569578724 /nfs/dbraw/zinc/57/87/24/569578724.db2.gz QKOJHALWRGHZNY-UHFFFAOYSA-N 0 0 442.269 4.128 50 5 IIBARN CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)c1 ZINC000010253418 569579986 /nfs/dbraw/zinc/57/99/86/569579986.db2.gz BDZMPNOPATUJBZ-UHFFFAOYSA-N 0 0 437.524 4.214 50 5 IIBARN O=C(Nc1nccs1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1 ZINC000002909609 132258417 /nfs/dbraw/zinc/25/84/17/132258417.db2.gz HPELKXLXQUADAM-UHFFFAOYSA-N 0 0 444.428 4.257 50 5 IIBARN O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12 ZINC000003627211 132266568 /nfs/dbraw/zinc/26/65/68/132266568.db2.gz GCVSWEZLNHFMMJ-UHFFFAOYSA-N 0 0 437.477 4.005 50 5 IIBARN O=C(CNc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 ZINC000009368573 132314476 /nfs/dbraw/zinc/31/44/76/132314476.db2.gz XDRQIWKWDMEODU-UHFFFAOYSA-N 0 0 449.486 4.238 50 5 IIBARN Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000009426426 132316639 /nfs/dbraw/zinc/31/66/39/132316639.db2.gz FQWIZNMYSQMWJI-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009511984 132319917 /nfs/dbraw/zinc/31/99/17/132319917.db2.gz ODKTXLYTNHLULF-UHFFFAOYSA-N 0 0 449.891 4.135 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009861281 132330369 /nfs/dbraw/zinc/33/03/69/132330369.db2.gz VLWJYZPHHORQDB-UHFFFAOYSA-N 0 0 431.923 4.157 50 5 IIBARN CC(C)c1ccccc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000011521638 132337881 /nfs/dbraw/zinc/33/78/81/132337881.db2.gz QRTOTJNGUCRDCU-GOSISDBHSA-N 0 0 447.539 4.416 50 5 IIBARN CC(=O)N1N=C(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)O[C@H]1COc1ccc(Cl)cc1 ZINC000021092521 519638248 /nfs/dbraw/zinc/63/82/48/519638248.db2.gz BFCFPMRFTAWOQI-FQEVSTJZSA-N 0 0 441.827 4.454 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1Br ZINC000014770562 520901832 /nfs/dbraw/zinc/90/18/32/520901832.db2.gz POVNNAUSDNUCAK-UHFFFAOYSA-N 0 0 438.303 4.191 50 5 IIBARN CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012523343 521555397 /nfs/dbraw/zinc/55/53/97/521555397.db2.gz WASVBQYJMKJSHG-UHFFFAOYSA-N 0 0 438.528 4.384 50 5 IIBARN COc1cc(NC(=O)CSc2nnc(Nc3ccccc3)s2)c(C)cc1[N+](=O)[O-] ZINC000016043666 522670966 /nfs/dbraw/zinc/67/09/66/522670966.db2.gz FAYFWGIOSMRAGF-UHFFFAOYSA-N 0 0 431.499 4.238 50 5 IIBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000022065946 522878277 /nfs/dbraw/zinc/87/82/77/522878277.db2.gz XTFPDGZNWTZCMF-HDFUYHJRSA-N 0 0 448.475 4.259 50 5 investigational IIBARN CN(Cc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000012517353 523215737 /nfs/dbraw/zinc/21/57/37/523215737.db2.gz LNBJYWKVYPRPDX-UHFFFAOYSA-N 0 0 443.447 4.035 50 5 IIBARN COc1ccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1[N+](=O)[O-] ZINC000013113521 523616033 /nfs/dbraw/zinc/61/60/33/523616033.db2.gz GVUSUEBFSSDVOA-UHFFFAOYSA-N 0 0 428.832 4.112 50 5 IIBARN CCc1c(C)nc(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035889729 523711303 /nfs/dbraw/zinc/71/13/03/523711303.db2.gz BHDRRBYAUFZGRZ-UHFFFAOYSA-N 0 0 445.523 4.193 50 5 IIBARN CCc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000012413242 523879507 /nfs/dbraw/zinc/87/95/07/523879507.db2.gz NKCUNHAIYRFULZ-VWLOTQADSA-N 0 0 430.460 4.165 50 5 IIBARN Cc1ccc(C)c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012377825 524131439 /nfs/dbraw/zinc/13/14/39/524131439.db2.gz YRFSSPAZSOBWIH-GOSISDBHSA-N 0 0 430.917 4.297 50 5 IIBARN Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2c(C)c(C)ccc2[N+](=O)[O-])cc1 ZINC000012767412 524224747 /nfs/dbraw/zinc/22/47/47/524224747.db2.gz KUZBTDDNYPHNST-UHFFFAOYSA-N 0 0 436.468 4.031 50 5 IIBARN COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1 ZINC000020883651 524619619 /nfs/dbraw/zinc/61/96/19/524619619.db2.gz RYZGUOZGWNHHHG-MRXNPFEDSA-N 0 0 449.463 4.400 50 5 IIBARN C[C@H](NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000012137652 525238050 /nfs/dbraw/zinc/23/80/50/525238050.db2.gz QJGDQYUNZRFGJV-IRXDYDNUSA-N 0 0 433.464 4.492 50 5 IIBARN O=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F ZINC000021117513 527038067 /nfs/dbraw/zinc/03/80/67/527038067.db2.gz VFEMLTUYYSEESI-UHFFFAOYSA-N 0 0 445.403 4.209 50 5 IIBARN O=C(Cc1ccccc1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000012376204 527279273 /nfs/dbraw/zinc/27/92/73/527279273.db2.gz AGKQGQYKDSLSDN-UHFFFAOYSA-N 0 0 440.519 4.006 50 5 IIBARN O=[N+]([O-])c1c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccn21 ZINC000022095989 527321444 /nfs/dbraw/zinc/32/14/44/527321444.db2.gz MMZOXPQJCIIZGX-UHFFFAOYSA-N 0 0 449.461 4.432 50 5 IIBARN Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000012603994 527427221 /nfs/dbraw/zinc/42/72/21/527427221.db2.gz ZKKQIFZQVGGRGU-UHFFFAOYSA-N 0 0 447.495 4.192 50 5 IIBARN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)sc2nc3ccccc3n12 ZINC000012285287 527433227 /nfs/dbraw/zinc/43/32/27/527433227.db2.gz DGVSGBMCLLISAK-CIAFOILYSA-N 0 0 447.447 4.083 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(CCC3=CCCCC3)c2ncn1C[C@@H]1CCCO1 ZINC000008739112 556205433 /nfs/dbraw/zinc/20/54/33/556205433.db2.gz YRRCIAVCEPYXMC-SFHVURJKSA-N 0 0 429.524 4.364 50 5 IIBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2OC)c1=O ZINC000009161027 556249873 /nfs/dbraw/zinc/24/98/73/556249873.db2.gz FOGIJMIOARCRSD-AWEZNQCLSA-N 0 0 429.480 4.272 50 5 IIBARN O=c1c2ccccc2c2ccccc2c(=O)n1-c1ccccc1I ZINC000009781292 556308943 /nfs/dbraw/zinc/30/89/43/556308943.db2.gz XYSPTQLPEHRTIW-UHFFFAOYSA-N 0 0 425.225 4.109 50 5 IIBARN COC(=O)c1c(C)c(C)sc1NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000013624560 556536681 /nfs/dbraw/zinc/53/66/81/556536681.db2.gz DGRIINBDIUCPKA-UHFFFAOYSA-N 0 0 437.473 4.429 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000100712023 556655862 /nfs/dbraw/zinc/65/58/62/556655862.db2.gz OCOMGUVWMJYQJY-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(c1ccc(N2CCC[C@@H]2c2nc3ccccc3s2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000033010908 556659029 /nfs/dbraw/zinc/65/90/29/556659029.db2.gz YVYHPLPKKAUSJS-GOSISDBHSA-N 0 0 438.509 4.018 50 5 IIBARN CCOc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013549734 556696709 /nfs/dbraw/zinc/69/67/09/556696709.db2.gz GSIHRDBJHDKSOS-PXNMLYILSA-N 0 0 431.382 4.018 50 5 IIBARN COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013598675 556701365 /nfs/dbraw/zinc/70/13/65/556701365.db2.gz KSSCQMNEFOPLLS-UHFFFAOYSA-N 0 0 429.432 4.292 50 5 IIBARN COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)NC1=O ZINC000013942097 556974233 /nfs/dbraw/zinc/97/42/33/556974233.db2.gz ZEPIYVFXAGRYSW-BOPFTXTBSA-N 0 0 432.479 4.390 50 5 IIBARN C[C@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1F ZINC000010723325 557021428 /nfs/dbraw/zinc/02/14/28/557021428.db2.gz RKGZHSMBLGMQAD-AWEZNQCLSA-N 0 0 436.414 4.003 50 5 IIBARN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 ZINC000048280150 557057854 /nfs/dbraw/zinc/05/78/54/557057854.db2.gz GLOBLHSBBVNDDY-AWEZNQCLSA-N 0 0 446.504 4.027 50 5 IIBARN COC(=O)c1ccc(OCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)c([N+](=O)[O-])c1 ZINC000011538971 557160352 /nfs/dbraw/zinc/16/03/52/557160352.db2.gz QLDPUULMPGESFL-UHFFFAOYSA-N 0 0 436.420 4.221 50 5 IIBARN CSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1-2 ZINC000015016423 557242511 /nfs/dbraw/zinc/24/25/11/557242511.db2.gz QJJGOEGRNMWAPJ-HNNXBMFYSA-N 0 0 446.286 4.434 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCCC1 ZINC000102095906 557312450 /nfs/dbraw/zinc/31/24/50/557312450.db2.gz KECHGCWNXSUMFU-UHFFFAOYSA-N 0 0 429.389 4.408 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c(C)c1 ZINC000102766006 557381225 /nfs/dbraw/zinc/38/12/25/557381225.db2.gz IVBAGKFXHHRVFK-RJGXRXQPSA-N 0 0 443.459 4.263 50 5 IIBARN COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\c1ccco1 ZINC000100278437 557396450 /nfs/dbraw/zinc/39/64/50/557396450.db2.gz RXWSRPOJHPEXBL-LCYFTJDESA-N 0 0 437.320 4.360 50 5 IIBARN O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N(Cc1cccs1)Cc1cccs1 ZINC000024466973 557413398 /nfs/dbraw/zinc/41/33/98/557413398.db2.gz NJVCYEZMOUUUJQ-UHFFFAOYSA-N 0 0 425.495 4.141 50 5 IIBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2=O)cc1 ZINC000103004968 557415141 /nfs/dbraw/zinc/41/51/41/557415141.db2.gz VZTUCKOPODNODI-BKUYFWCQSA-N 0 0 444.403 4.451 50 5 IIBARN CNC(=O)c1c2c(sc1NC(=O)c1cc3c(ccc4ccccc43)oc1=O)CCCC2 ZINC000012064221 557525939 /nfs/dbraw/zinc/52/59/39/557525939.db2.gz VOJFXTKUNODBIG-UHFFFAOYSA-N 0 0 432.501 4.498 50 5 IIBARN COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl ZINC000003295596 562933891 /nfs/dbraw/zinc/93/38/91/562933891.db2.gz AUMDXFYDFZZDDG-SFHVURJKSA-N 0 0 430.800 4.387 50 5 aggregator IIBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)c2ccccc2)cc1 ZINC000003614445 562936788 /nfs/dbraw/zinc/93/67/88/562936788.db2.gz HYKIXFONZOPOFC-QFIPXVFZSA-N 0 0 435.436 4.148 50 5 IIBARN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C ZINC000008661238 562960350 /nfs/dbraw/zinc/96/03/50/562960350.db2.gz LHXKFNAKOYJJCN-UHFFFAOYSA-N 0 0 444.923 4.342 50 5 IIBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc2ccccc2c1 ZINC000008684592 562962230 /nfs/dbraw/zinc/96/22/30/562962230.db2.gz CBYFCNKXKCTZAB-UHFFFAOYSA-N 0 0 439.474 4.290 50 5 IIBARN COc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F ZINC000008684965 562962297 /nfs/dbraw/zinc/96/22/97/562962297.db2.gz HNZJOXPOTZEPRX-NSHDSACASA-N 0 0 443.834 4.317 50 5 IIBARN Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1[N+](=O)[O-] ZINC000013136119 562985102 /nfs/dbraw/zinc/98/51/02/562985102.db2.gz VVTPZRTZDZOLPT-UHFFFAOYSA-N 0 0 435.396 4.019 50 5 IIBARN CCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccnc2cc(-c3ccc(C)cc3)nn21 ZINC000013362314 562985767 /nfs/dbraw/zinc/98/57/67/562985767.db2.gz PRGOVTRYRDEABK-UHFFFAOYSA-N 0 0 432.436 4.222 50 5 IIBARN C[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000025394452 568656325 /nfs/dbraw/zinc/65/63/25/568656325.db2.gz WCKHKPAZSWBHBF-OAHLLOKOSA-N 0 0 442.566 4.030 50 5 IIBARN COc1ccc(CCNC(=O)c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)cc1 ZINC000001083466 568657466 /nfs/dbraw/zinc/65/74/66/568657466.db2.gz MLUYNJNUALPEEA-UHFFFAOYSA-N 0 0 430.844 4.401 50 5 IIBARN COc1ccccc1CC(=O)Nc1ccc(-c2noc(Cc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000001112844 568659248 /nfs/dbraw/zinc/65/92/48/568659248.db2.gz GKMXTFBPHVKREG-UHFFFAOYSA-N 0 0 444.447 4.425 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001110270 568659254 /nfs/dbraw/zinc/65/92/54/568659254.db2.gz LEWMULFWUWEEBF-UHFFFAOYSA-N 0 0 425.466 4.062 50 5 IIBARN O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001156975 568662548 /nfs/dbraw/zinc/66/25/48/568662548.db2.gz DQWLJODPFKMWKV-UHFFFAOYSA-N 0 0 441.292 4.129 50 5 IIBARN O=C(NCc1ccco1)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000001159532 568662878 /nfs/dbraw/zinc/66/28/78/568662878.db2.gz IUQQYDGIWGIHIS-UHFFFAOYSA-N 0 0 425.466 4.310 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)cc1Br ZINC000001173601 568732408 /nfs/dbraw/zinc/73/24/08/568732408.db2.gz WFJMYIKPZGJJQT-UHFFFAOYSA-N 0 0 442.266 4.022 50 5 IIBARN O=C1c2ccc(-c3nc4cc(Cl)ccc4c(=O)o3)cc2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000001209904 568737198 /nfs/dbraw/zinc/73/71/98/568737198.db2.gz YYUILUROWSVTAA-UHFFFAOYSA-N 0 0 447.790 4.217 50 5 IIBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)c[nH]1 ZINC000084507321 568798438 /nfs/dbraw/zinc/79/84/38/568798438.db2.gz ZBHDUSLNSCVOLT-GOSISDBHSA-N 0 0 430.461 4.040 50 5 IIBARN O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000015821785 568839786 /nfs/dbraw/zinc/83/97/86/568839786.db2.gz NLOZGKRTDJSPPV-KGENOOAVSA-N 0 0 435.867 4.336 50 5 IIBARN O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000015880965 568854430 /nfs/dbraw/zinc/85/44/30/568854430.db2.gz ZLSFUAGUDFJKEG-UHFFFAOYSA-N 0 0 439.478 4.095 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000016226981 568873472 /nfs/dbraw/zinc/87/34/72/568873472.db2.gz NDZOPIAFILCWNA-MYNGYRLFSA-N 0 0 426.428 4.000 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000016346360 568877293 /nfs/dbraw/zinc/87/72/93/568877293.db2.gz NGANZHUFOISIND-UHFFFAOYSA-N 0 0 440.447 4.141 50 5 IIBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N[C@H](Cc1ccccc1)c1ccccc1 ZINC000013004120 568898621 /nfs/dbraw/zinc/89/86/21/568898621.db2.gz DIPJQERYYOGUJX-OAQYLSRUSA-N 0 0 445.475 4.383 50 5 IIBARN CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001898975 568918054 /nfs/dbraw/zinc/91/80/54/568918054.db2.gz CALPIEYTFRCFCO-FQEVSTJZSA-N 0 0 440.427 4.201 50 5 IIBARN CC[C@H](C)NC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(OC)c(OC)c1c3=O ZINC000008878618 568927281 /nfs/dbraw/zinc/92/72/81/568927281.db2.gz STYRDHJEJDJXHE-ZDUSSCGKSA-N 0 0 429.476 4.137 50 5 biogenic IIBARN CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000006878452 569094670 /nfs/dbraw/zinc/09/46/70/569094670.db2.gz BVMKIXYQLRDAJV-UHFFFAOYSA-N 0 0 446.920 4.203 50 5 IIBARN COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000006924652 569109456 /nfs/dbraw/zinc/10/94/56/569109456.db2.gz CRMOTTVEFKQSPM-BWWMBTDCSA-N 0 0 426.428 4.000 50 5 IIBARN O=[N+]([O-])c1cccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 ZINC000017094324 569172382 /nfs/dbraw/zinc/17/23/82/569172382.db2.gz GGJMQXOLUOVDHF-UHFFFAOYSA-N 0 0 425.341 4.416 50 5 IIBARN O=C(N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027469770 569213852 /nfs/dbraw/zinc/21/38/52/569213852.db2.gz VKZVAWVFLVGVSE-AWEZNQCLSA-N 0 0 433.635 4.041 50 5 IIBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(-c2ccccc2)c3=O)cc1OC ZINC000002342432 569275160 /nfs/dbraw/zinc/27/51/60/569275160.db2.gz BDGQFYHOSHDXJF-UHFFFAOYSA-N 0 0 449.470 4.290 50 5 IIBARN CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccc(OC)cc1 ZINC000002363255 569287739 /nfs/dbraw/zinc/28/77/39/569287739.db2.gz XMCGADUNAFCTAA-UHFFFAOYSA-N 0 0 431.536 4.232 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(=O)c2ccccc2OC)s1 ZINC000009319534 569295377 /nfs/dbraw/zinc/29/53/77/569295377.db2.gz VRSZEHWZEKAUKF-UHFFFAOYSA-N 0 0 432.483 4.008 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(F)c2)c1=O ZINC000002411747 569300948 /nfs/dbraw/zinc/30/09/48/569300948.db2.gz VGXQHUVWIBDSBE-UHFFFAOYSA-N 0 0 431.471 4.158 50 5 IIBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OC)cc2)c1=O ZINC000002411834 569301062 /nfs/dbraw/zinc/30/10/62/569301062.db2.gz KPJPOGRLBQPLRL-CQSZACIVSA-N 0 0 441.491 4.350 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccccc2F)c1=O ZINC000002413355 569301104 /nfs/dbraw/zinc/30/11/04/569301104.db2.gz PKEBUJFOMADPQU-UHFFFAOYSA-N 0 0 431.471 4.158 50 5 IIBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn([C@H](C)CC)c3=O)cc1 ZINC000002435910 569303829 /nfs/dbraw/zinc/30/38/29/569303829.db2.gz NYDNSQGYPMWMBJ-OAHLLOKOSA-N 0 0 441.491 4.431 50 5 IIBARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000013001751 569306095 /nfs/dbraw/zinc/30/60/95/569306095.db2.gz DVRKSAYPUHTOMT-UHFFFAOYSA-N 0 0 427.892 4.121 50 5 IIBARN COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000013101685 569309718 /nfs/dbraw/zinc/30/97/18/569309718.db2.gz QNWNPDUJZKGDLE-CQSZACIVSA-N 0 0 432.477 4.404 50 5 IIBARN C[C@@H](NC(=O)c1ccccc1NC(=O)COc1cc(F)ccc1[N+](=O)[O-])c1ccccc1 ZINC000013134256 569311354 /nfs/dbraw/zinc/31/13/54/569311354.db2.gz PQTLZTBXSJKVRJ-OAHLLOKOSA-N 0 0 437.427 4.242 50 5 IIBARN COc1ccccc1-c1nn(Cn2cc([N+](=O)[O-])cn2)c(-c2ccccc2OC)c1Cl ZINC000019630671 569324145 /nfs/dbraw/zinc/32/41/45/569324145.db2.gz DFXCPCZVEFUIMA-UHFFFAOYSA-N 0 0 439.859 4.498 50 5 IIBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)CC2)cc1 ZINC000019640584 569324833 /nfs/dbraw/zinc/32/48/33/569324833.db2.gz CBQHTFHRQMAQGP-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN Cc1ccc2oc(=O)c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)sc3c2c1 ZINC000020286354 569359138 /nfs/dbraw/zinc/35/91/38/569359138.db2.gz IHMOQQFAXWGCDL-UHFFFAOYSA-N 0 0 449.488 4.187 50 5 IIBARN CCn1c(C)c(C2=CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c2ccccc21 ZINC000020320631 569360268 /nfs/dbraw/zinc/36/02/68/569360268.db2.gz WXSCUNAFSLKNNJ-UHFFFAOYSA-N 0 0 425.510 4.356 50 5 IIBARN CCc1cccc2c([C@@H](CC(=O)N3CCN(CC)CC3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096276721 569388647 /nfs/dbraw/zinc/38/86/47/569388647.db2.gz MPWFIWIYDUUUGV-NRFANRHFSA-N 0 0 434.540 4.325 50 5 IIBARN CCc1cccc2c([C@H](CC(=O)N3CCN(CC)CC3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096276722 569388653 /nfs/dbraw/zinc/38/86/53/569388653.db2.gz MPWFIWIYDUUUGV-OAQYLSRUSA-N 0 0 434.540 4.325 50 5 IIBARN COc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)Cc2ccco2)cc1 ZINC000096278313 569389128 /nfs/dbraw/zinc/38/91/28/569389128.db2.gz YQXBJKGUNKQOJI-UHFFFAOYSA-N 0 0 448.435 4.132 50 5 IIBARN CC[C@@H](C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000096293180 569391397 /nfs/dbraw/zinc/39/13/97/569391397.db2.gz RSZBCOLAHZQNJG-YJYMSZOUSA-N 0 0 440.456 4.179 50 5 IIBARN CC[C@H](C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000096293183 569391429 /nfs/dbraw/zinc/39/14/29/569391429.db2.gz RSZBCOLAHZQNJG-ORAYPTAESA-N 0 0 440.456 4.179 50 5 IIBARN O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002672878 569416642 /nfs/dbraw/zinc/41/66/42/569416642.db2.gz ZUHJDRDHXVBZSI-AWEZNQCLSA-N 0 0 433.635 4.041 50 5 IIBARN CC(=O)c1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)cc1 ZINC000002762887 569420601 /nfs/dbraw/zinc/42/06/01/569420601.db2.gz HBHDALUUANOHGY-UHFFFAOYSA-N 0 0 443.257 4.057 50 5 IIBARN Cc1cc(N2C(=O)CS[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1Br ZINC000002949892 569427279 /nfs/dbraw/zinc/42/72/79/569427279.db2.gz LGOCTYGTRZWSLA-KRWDZBQOSA-N 0 0 437.271 4.173 50 5 IIBARN COc1cc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)ccc1OCc1csc(C)n1 ZINC000029888202 569437816 /nfs/dbraw/zinc/43/78/16/569437816.db2.gz PCGGGCRMKDHIMO-UHFFFAOYSA-N 0 0 425.466 4.150 50 5 IIBARN O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc21)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003230255 569442282 /nfs/dbraw/zinc/44/22/82/569442282.db2.gz ZVVPMYBLAVGDBE-UHFFFAOYSA-N 0 0 446.394 4.140 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C(c1ccccc1)c1ccccc1 ZINC000003276318 569443747 /nfs/dbraw/zinc/44/37/47/569443747.db2.gz ADTDEIKDWZTIFL-MRXNPFEDSA-N 0 0 434.448 4.306 50 5 IIBARN Cc1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000003322594 569446004 /nfs/dbraw/zinc/44/60/04/569446004.db2.gz UDKJOCYLDRBPLB-UHFFFAOYSA-N 0 0 438.411 4.417 50 5 IIBARN O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000030909399 569450797 /nfs/dbraw/zinc/45/07/97/569450797.db2.gz YUGJDAVSBHZERP-UHFFFAOYSA-N 0 0 443.463 4.003 50 5 IIBARN COc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1OCc1cn2ccccc2n1 ZINC000059360845 569460979 /nfs/dbraw/zinc/46/09/79/569460979.db2.gz XTUHZAHGJVQPEH-FMIVXFBMSA-N 0 0 444.447 4.482 50 5 IIBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 ZINC000008398262 569463205 /nfs/dbraw/zinc/46/32/05/569463205.db2.gz YMBSEVYASLOTOJ-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)o2)cc1 ZINC000008441410 569464473 /nfs/dbraw/zinc/46/44/73/569464473.db2.gz MMERPSOKVOCLAF-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN COC(=O)c1cc(Oc2ccc([N+](=O)[O-])cn2)c2c(c1)Oc1nc3ccccc3nc1O2 ZINC000008716858 569471018 /nfs/dbraw/zinc/47/10/18/569471018.db2.gz LWBFVVBZWPQUJT-UHFFFAOYSA-N 0 0 432.348 4.410 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccn1 ZINC000008827476 569477660 /nfs/dbraw/zinc/47/76/60/569477660.db2.gz OLSICDAIBHYSPU-LJQANCHMSA-N 0 0 433.807 4.499 50 5 IIBARN O=C(NCc1cccnc1Oc1cccc(F)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000040094185 569487487 /nfs/dbraw/zinc/48/74/87/569487487.db2.gz RQIWBNABZJUAMA-UHFFFAOYSA-N 0 0 436.443 4.451 50 5 IIBARN CCc1c(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cnn1-c1ccc([N+](=O)[O-])cc1 ZINC000040122748 569489613 /nfs/dbraw/zinc/48/96/13/569489613.db2.gz OMULQIBGSWBQES-UHFFFAOYSA-N 0 0 430.468 4.398 50 5 IIBARN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000040155325 569493920 /nfs/dbraw/zinc/49/39/20/569493920.db2.gz QTBJUUYXVFADHA-UHFFFAOYSA-N 0 0 449.847 4.440 50 5 IIBARN CC(C)Nc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000009113779 569502548 /nfs/dbraw/zinc/50/25/48/569502548.db2.gz HNBOEGYUXGCRCV-UHFFFAOYSA-N 0 0 440.304 4.216 50 5 IIBARN CC(=O)n1c(S[C@@H](C)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)nc2ccccc21 ZINC000009191694 569510663 /nfs/dbraw/zinc/51/06/63/569510663.db2.gz RAXNBVJFHHQWTG-JTQLQIEISA-N 0 0 441.494 4.334 50 5 IIBARN Cc1c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(F)c2)cccc1[N+](=O)[O-] ZINC000009356524 569525482 /nfs/dbraw/zinc/52/54/82/569525482.db2.gz OGPHDMKKFKYHNW-UHFFFAOYSA-N 0 0 429.429 4.095 50 5 IIBARN Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)c1 ZINC000009369136 569526700 /nfs/dbraw/zinc/52/67/00/569526700.db2.gz QFNROTVUXWNWEB-UHFFFAOYSA-N 0 0 443.510 4.046 50 5 IIBARN Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009463323 569537414 /nfs/dbraw/zinc/53/74/14/569537414.db2.gz ZVFJGJUCYWZNSA-UHFFFAOYSA-N 0 0 449.341 4.373 50 5 IIBARN COc1ccc(-c2nc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])sc2C)cc1 ZINC000009515846 569543377 /nfs/dbraw/zinc/54/33/77/569543377.db2.gz JGFQMBYPPVFIAS-UHFFFAOYSA-N 0 0 429.454 4.305 50 5 IIBARN O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000009612553 569552852 /nfs/dbraw/zinc/55/28/52/569552852.db2.gz DPYCFNZBVDXFSY-UHFFFAOYSA-N 0 0 448.888 4.179 50 5 IIBARN COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000006232798 193892899 /nfs/dbraw/zinc/89/28/99/193892899.db2.gz FJFOMXZIHIXXFR-QQNJPBSNSA-N 0 0 440.455 4.174 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C)c3ccccc3C2c2ccccc21 ZINC000006232794 193893010 /nfs/dbraw/zinc/89/30/10/193893010.db2.gz VQEXFTFKOMACFK-QQNJPBSNSA-N 0 0 440.455 4.174 50 5 IIBARN O=C1N/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1Cc1ccccc1F ZINC000009846157 193904334 /nfs/dbraw/zinc/90/43/34/193904334.db2.gz IXDURHYYXUVCTQ-ODLFYWEKSA-N 0 0 434.383 4.014 50 5 IIBARN CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000004144158 132270799 /nfs/dbraw/zinc/27/07/99/132270799.db2.gz VJRUFQJLUFPNAE-QNHAZURESA-N 0 0 426.561 4.280 50 5 IIBARN Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000008454078 132282393 /nfs/dbraw/zinc/28/23/93/132282393.db2.gz KTLIFAHNNQIVNX-UHFFFAOYSA-N 0 0 426.860 4.174 50 5 IIBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000008816314 132294832 /nfs/dbraw/zinc/29/48/32/132294832.db2.gz NONURLJKBBIBKM-UHFFFAOYSA-N 0 0 428.920 4.201 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016134015 520398611 /nfs/dbraw/zinc/39/86/11/520398611.db2.gz VUVDZWMENFSMAM-XUXQCEFFSA-N 0 0 435.480 4.394 50 5 IIBARN COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1 ZINC000020883654 524621840 /nfs/dbraw/zinc/62/18/40/524621840.db2.gz RYZGUOZGWNHHHG-INIZCTEOSA-N 0 0 449.463 4.400 50 5 IIBARN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1c1nc(-c2ccc(F)cc2)cs1 ZINC000020572541 524671337 /nfs/dbraw/zinc/67/13/37/524671337.db2.gz SFPDXBWLGRQGEJ-ZDUSSCGKSA-N 0 0 443.460 4.481 50 5 IIBARN Cc1ccc(NC(=O)COc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1[N+](=O)[O-] ZINC000001159644 525071313 /nfs/dbraw/zinc/07/13/13/525071313.db2.gz LBFCAZHRRLQEEU-QGZVFWFLSA-N 0 0 433.464 4.412 50 5 IIBARN Cc1cc(N2CCN(C(=O)c3ccccc3Br)[C@@H](C)C2)c(F)cc1[N+](=O)[O-] ZINC000016266001 525078354 /nfs/dbraw/zinc/07/83/54/525078354.db2.gz ACDIPIKRZRQPNA-ZDUSSCGKSA-N 0 0 436.281 4.156 50 5 IIBARN C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000012137649 525352503 /nfs/dbraw/zinc/35/25/03/525352503.db2.gz QJGDQYUNZRFGJV-IAGOWNOFSA-N 0 0 433.464 4.492 50 5 IIBARN Cc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4CCN3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020506845 525557430 /nfs/dbraw/zinc/55/74/30/525557430.db2.gz VQDZVXOIRSUUGD-RPWUZVMVSA-N 0 0 449.532 4.206 50 5 IIBARN O=C(NCc1ccccc1F)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012517149 526749491 /nfs/dbraw/zinc/74/94/91/526749491.db2.gz PSMWBUDSNSPHGX-UHFFFAOYSA-N 0 0 425.382 4.286 50 5 IIBARN O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000021848241 526782216 /nfs/dbraw/zinc/78/22/16/526782216.db2.gz KWGMWXDKZSJLHN-UHFFFAOYSA-N 0 0 442.825 4.028 50 5 IIBARN O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012573563 526912272 /nfs/dbraw/zinc/91/22/72/526912272.db2.gz SPOGYZRLBJSGLS-UHFFFAOYSA-N 0 0 438.692 4.341 50 5 IIBARN O=[N+]([O-])c1cc(-c2noc(-c3ccncc3)n2)ccc1N1CCN(c2ccccc2)CC1 ZINC000020894393 527324323 /nfs/dbraw/zinc/32/43/23/527324323.db2.gz NEJGYJHEPMULPJ-UHFFFAOYSA-N 0 0 428.452 4.033 50 5 IIBARN O=[N+]([O-])c1cc(-c2noc(-c3cccnc3)n2)ccc1N1CCN(c2ccccc2)CC1 ZINC000020894357 527324366 /nfs/dbraw/zinc/32/43/66/527324366.db2.gz ZNDJUZSFDHXNJM-UHFFFAOYSA-N 0 0 428.452 4.033 50 5 IIBARN O=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1N1CCN(c2ccccc2F)CC1 ZINC000020894460 527324385 /nfs/dbraw/zinc/32/43/85/527324385.db2.gz SFOLNBSOBBKIJX-UHFFFAOYSA-N 0 0 446.442 4.173 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(NC(=O)[C@@H]2CC(=O)OC23CCCCC3)cc1 ZINC000016400047 527436891 /nfs/dbraw/zinc/43/68/91/527436891.db2.gz XPLQUCQVQUWREY-KRWDZBQOSA-N 0 0 437.452 4.052 50 5 IIBARN CCOc1cc(C(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2OC)cc(OCC)c1OCC ZINC000000959496 555590879 /nfs/dbraw/zinc/59/08/79/555590879.db2.gz BPWKMMMISLBJIW-ZHACJKMWSA-N 0 0 431.441 4.358 50 5 IIBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1OC ZINC000002402913 555776152 /nfs/dbraw/zinc/77/61/52/555776152.db2.gz IEDOSEYYFROVFR-UHFFFAOYSA-N 0 0 443.507 4.347 50 5 IIBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2OC)c1=O ZINC000009158269 556249806 /nfs/dbraw/zinc/24/98/06/556249806.db2.gz FOGIJMIOARCRSD-CQSZACIVSA-N 0 0 429.480 4.272 50 5 IIBARN O=C(Oc1ccc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004489250 556333893 /nfs/dbraw/zinc/33/38/93/556333893.db2.gz VBWITHAHAFICTM-UDWIEESQSA-N 0 0 432.363 4.298 50 5 IIBARN Cc1nn(Cc2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)c(C)c1Br ZINC000013961056 556348608 /nfs/dbraw/zinc/34/86/08/556348608.db2.gz IDLJJIOETMQCAH-UHFFFAOYSA-N 0 0 442.346 4.128 50 5 IIBARN O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cc(Br)ccc1F ZINC000004509393 556373420 /nfs/dbraw/zinc/37/34/20/556373420.db2.gz AHGPMIZNYJZQOU-MLPAPPSSSA-N 0 0 425.597 4.494 50 5 IIBARN COc1ccccc1[C@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)[NH+]1CCCCC1 ZINC000059782451 556418505 /nfs/dbraw/zinc/41/85/05/556418505.db2.gz UGOBJEAXCGULOG-QFIPXVFZSA-N 0 0 438.528 4.135 50 5 IIBARN Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1 ZINC000016481525 556611643 /nfs/dbraw/zinc/61/16/43/556611643.db2.gz HUTDWZNXNSSPPP-DEOSSOPVSA-N 0 0 446.507 4.111 50 5 IIBARN O=[N+]([O-])c1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 ZINC000033669426 556620446 /nfs/dbraw/zinc/62/04/46/556620446.db2.gz QFAUCCGWEZKQRD-UHFFFAOYSA-N 0 0 426.420 4.259 50 5 IIBARN O=C(CN1C(=O)SC(=Cc2ccc(Br)cc2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000033828257 556637518 /nfs/dbraw/zinc/63/75/18/556637518.db2.gz FMDYBRRJTUZFBT-CXUHLZMHSA-N 0 0 447.266 4.277 50 5 IIBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000248178853 556674796 /nfs/dbraw/zinc/67/47/96/556674796.db2.gz BXQZNEAZIRJQPO-CJRSTVEYSA-N 0 0 427.460 4.080 50 5 IIBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000248178855 556675319 /nfs/dbraw/zinc/67/53/19/556675319.db2.gz BXQZNEAZIRJQPO-NEWJYFPISA-N 0 0 427.460 4.080 50 5 IIBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1C1CCCC1)c2=O ZINC000100810917 556676121 /nfs/dbraw/zinc/67/61/21/556676121.db2.gz SCLWVLGGDJAZCJ-KRWDZBQOSA-N 0 0 441.535 4.043 50 5 IIBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)Oc1ccccc1 ZINC000013850103 556745793 /nfs/dbraw/zinc/74/57/93/556745793.db2.gz XGDJXLTZMPYGHK-CQSZACIVSA-N 0 0 427.486 4.077 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732583 556980997 /nfs/dbraw/zinc/98/09/97/556980997.db2.gz MDHZDXJPBFYMLT-LQNXUBFPSA-N 0 0 433.489 4.032 50 5 IIBARN Cc1cc(F)c(F)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3F)C[C@H]2C)c1Cl ZINC000022496886 556992231 /nfs/dbraw/zinc/99/22/31/556992231.db2.gz BJFPHRAQXSPMBY-LLVKDONJSA-N 0 0 427.810 4.325 50 5 IIBARN Cc1nn(-c2ccc(C)c(Cl)c2)c(C)c1CC(=O)NCCNc1ccccc1[N+](=O)[O-] ZINC000048324356 557065351 /nfs/dbraw/zinc/06/53/51/557065351.db2.gz HBKVXFKGSWXBFJ-UHFFFAOYSA-N 0 0 441.919 4.130 50 5 IIBARN O=C(Nc1ccccn1)C1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000048312428 557066972 /nfs/dbraw/zinc/06/69/72/557066972.db2.gz AXUPEHKZOHLNOP-UHFFFAOYSA-N 0 0 445.479 4.224 50 5 IIBARN CCCCc1nc(C)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)s1 ZINC000048313691 557067630 /nfs/dbraw/zinc/06/76/30/557067630.db2.gz WPUPOUIBGXNENZ-UHFFFAOYSA-N 0 0 439.541 4.213 50 5 IIBARN Cc1ccc(C)c(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 ZINC000000728182 557151152 /nfs/dbraw/zinc/15/11/52/557151152.db2.gz GPACRGIHTRACED-QFIPXVFZSA-N 0 0 443.459 4.058 50 5 IIBARN CNc1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1[N+](=O)[O-] ZINC000018161303 557244927 /nfs/dbraw/zinc/24/49/27/557244927.db2.gz QAUVWHBFTRVILQ-UHFFFAOYSA-N 0 0 430.349 4.124 50 5 IIBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)cc1 ZINC000000824489 557266313 /nfs/dbraw/zinc/26/63/13/557266313.db2.gz WVTIPZWDYOBGIP-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1 ZINC000023541438 557365470 /nfs/dbraw/zinc/36/54/70/557365470.db2.gz XJJWCMJMYWIRFF-QFIPXVFZSA-N 0 0 449.438 4.499 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102730966 557371448 /nfs/dbraw/zinc/37/14/48/557371448.db2.gz IPOJZKGPOKENFE-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000102719794 557375578 /nfs/dbraw/zinc/37/55/78/557375578.db2.gz ZFFMMHDTLNTBLD-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccccc2)cc1 ZINC000002326338 562927009 /nfs/dbraw/zinc/92/70/09/562927009.db2.gz XXRCRIYFBOVCKG-UHFFFAOYSA-N 0 0 437.499 4.167 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1c2ccccc2Oc2ccccc21 ZINC000002639972 562928960 /nfs/dbraw/zinc/92/89/60/562928960.db2.gz QHLHBNNTEUEFBY-CQSZACIVSA-N 0 0 448.431 4.411 50 5 aggregator IIBARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000008693892 562963638 /nfs/dbraw/zinc/96/36/38/562963638.db2.gz WWRMTCUARDXEIK-UHFFFAOYSA-N 0 0 446.312 4.184 50 5 IIBARN Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1C ZINC000009442114 562971198 /nfs/dbraw/zinc/97/11/98/562971198.db2.gz ROFHDXZHDKKDDA-UHFFFAOYSA-N 0 0 438.528 4.303 50 5 IIBARN CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000009584375 562973541 /nfs/dbraw/zinc/97/35/41/562973541.db2.gz BGFFCFSZZNSZPM-UHFFFAOYSA-N 0 0 444.919 4.339 50 5 IIBARN O=C(CSc1nnc(Cc2ccccc2)o1)c1cc([N+](=O)[O-])ccc1Br ZINC000015019003 568628343 /nfs/dbraw/zinc/62/83/43/568628343.db2.gz KQLCAMKIITYTDS-UHFFFAOYSA-N 0 0 434.271 4.306 50 5 IIBARN COc1ccc(CN(C)C(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 ZINC000025474893 568659398 /nfs/dbraw/zinc/65/93/98/568659398.db2.gz LCZOXKVDFOFVBE-UHFFFAOYSA-N 0 0 447.491 4.173 50 5 IIBARN CCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001141143 568660746 /nfs/dbraw/zinc/66/07/46/568660746.db2.gz VVFAEKYCPQTLFR-UHFFFAOYSA-N 0 0 433.420 4.276 50 5 IIBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2nc3cc(Cl)ccc3c(=O)o2)cc1 ZINC000001208579 568736960 /nfs/dbraw/zinc/73/69/60/568736960.db2.gz QXHVPZAGPPDGIA-UHFFFAOYSA-N 0 0 447.790 4.217 50 5 IIBARN Cn1c2ccccc2c(Br)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000058770109 568741392 /nfs/dbraw/zinc/74/13/92/568741392.db2.gz PZUOMADGXQQKKN-UHFFFAOYSA-N 0 0 447.241 4.073 50 5 IIBARN Cc1c(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cccc1[N+](=O)[O-] ZINC000019164820 568754309 /nfs/dbraw/zinc/75/43/09/568754309.db2.gz DSYUQGFRTBDVGR-UHFFFAOYSA-N 0 0 431.514 4.109 50 5 IIBARN CCOc1cc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc(OCC)c1OCC ZINC000015391377 568761556 /nfs/dbraw/zinc/76/15/56/568761556.db2.gz GZPZUDUSQMTCKT-UHFFFAOYSA-N 0 0 442.428 4.093 50 5 IIBARN COc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-] ZINC000006142804 568845368 /nfs/dbraw/zinc/84/53/68/568845368.db2.gz ZMJVPGGRABJGAV-UHFFFAOYSA-N 0 0 444.465 4.306 50 5 IIBARN CCc1cccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)c1 ZINC000015868373 568851276 /nfs/dbraw/zinc/85/12/76/568851276.db2.gz KGRLPJLQHOSDRT-UHFFFAOYSA-N 0 0 437.477 4.493 50 5 IIBARN O=C(NCc1ccccc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000015922421 568858644 /nfs/dbraw/zinc/85/86/44/568858644.db2.gz IHTLFANVNUONJT-KGENOOAVSA-N 0 0 435.867 4.336 50 5 IIBARN Cc1c(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cccc1[N+](=O)[O-] ZINC000016250162 568874865 /nfs/dbraw/zinc/87/48/65/568874865.db2.gz ARBCFCQOVIXCFY-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN O=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016360979 568878590 /nfs/dbraw/zinc/87/85/90/568878590.db2.gz LUXHTPNCJIDPGP-UHFFFAOYSA-N 0 0 439.697 4.365 50 5 IIBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1ccco1 ZINC000008792184 568927189 /nfs/dbraw/zinc/92/71/89/568927189.db2.gz IIEDDONXHYQKFJ-HNNXBMFYSA-N 0 0 437.455 4.269 50 5 biogenic IIBARN O=C(OCc1ccccc1[N+](=O)[O-])c1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1 ZINC000002028852 568934733 /nfs/dbraw/zinc/93/47/33/568934733.db2.gz IADIJSPRBASBGS-UHFFFAOYSA-N 0 0 436.376 4.217 50 5 IIBARN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000239274980 569138756 /nfs/dbraw/zinc/13/87/56/569138756.db2.gz BAOOYJHBRZQXGB-XPWALMASSA-N 0 0 443.459 4.208 50 5 IIBARN COc1ccc(C(=O)N[C@@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)cc1[N+](=O)[O-] ZINC000170606021 569143869 /nfs/dbraw/zinc/14/38/69/569143869.db2.gz PXDOJINQWOYIDE-NSHDSACASA-N 0 0 445.273 4.247 50 5 IIBARN Cc1ccc(Oc2ccc(NC(=O)CN3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)cc1 ZINC000089637059 569160234 /nfs/dbraw/zinc/16/02/34/569160234.db2.gz CBNAIIUZHJJISI-UHFFFAOYSA-N 0 0 446.507 4.456 50 5 IIBARN COc1ccc(CCNc2oc(-c3ccc([N+](=O)[O-])cc3)nc2P(=O)(OC)OC)cc1 ZINC000016751433 569161181 /nfs/dbraw/zinc/16/11/81/569161181.db2.gz HCIIMQUZZPCXFV-UHFFFAOYSA-N 0 0 447.384 4.024 50 5 IIBARN COCCCn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccc(Cl)cc1Cl ZINC000002194936 569191393 /nfs/dbraw/zinc/19/13/93/569191393.db2.gz GTAMSJHRTQYFNK-UHFFFAOYSA-N 0 0 444.318 4.259 50 5 IIBARN COc1nc(-c2cccc(F)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037384930 569192234 /nfs/dbraw/zinc/19/22/34/569192234.db2.gz RGFOUEPDBURNOB-UHFFFAOYSA-N 0 0 433.399 4.243 50 5 IIBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1C[C@@H]1CCCO1 ZINC000002233562 569210806 /nfs/dbraw/zinc/21/08/06/569210806.db2.gz ZTWNIJLEOSNAPO-SFHVURJKSA-N 0 0 439.519 4.084 50 5 IIBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)c1 ZINC000002256718 569217049 /nfs/dbraw/zinc/21/70/49/569217049.db2.gz WQSVQEOVLRAQCF-LJQANCHMSA-N 0 0 439.519 4.388 50 5 IIBARN COc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027521172 569218357 /nfs/dbraw/zinc/21/83/57/569218357.db2.gz KDEOMXMWSCOQQA-STZFKDTASA-N 0 0 435.411 4.152 50 5 IIBARN CS(=O)(=O)N(Cc1ccc([N+](=O)[O-])c(F)c1)c1ccc(Br)cc1Cl ZINC000253419019 569266681 /nfs/dbraw/zinc/26/66/81/569266681.db2.gz HCBRIDKPJQOQPO-UHFFFAOYSA-N 0 0 437.674 4.116 50 5 IIBARN O=C1C[C@@H](c2ccccc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21 ZINC000002332009 569274552 /nfs/dbraw/zinc/27/45/52/569274552.db2.gz SWDUQTIMLPCAJZ-INIZCTEOSA-N 0 0 431.477 4.238 50 5 IIBARN COc1ccc(-c2nc3oc4cc(OC)ccc4c(=O)c3c(=O)n2Cc2ccccc2)cc1 ZINC000002342422 569275199 /nfs/dbraw/zinc/27/51/99/569275199.db2.gz DABAAEJTKJPARY-UHFFFAOYSA-N 0 0 440.455 4.235 50 5 IIBARN Cn1c2ccccc2c(=O)c2c(=O)n(CCc3ccccc3)c(-c3ccc(F)cc3)nc21 ZINC000002350884 569282661 /nfs/dbraw/zinc/28/26/61/569282661.db2.gz SPTMMAATCZCESS-UHFFFAOYSA-N 0 0 425.463 4.297 50 5 IIBARN Cn1ncc2c1nc1c3ccc(O)cc3oc1c2-c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000253623912 569284545 /nfs/dbraw/zinc/28/45/45/569284545.db2.gz SPMFFHCIICPAPM-UHFFFAOYSA-N 0 0 426.388 4.223 50 5 biogenic IIBARN CCOc1ccc(-n2c3ncn(Cc4ccco4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002360580 569286865 /nfs/dbraw/zinc/28/68/65/569286865.db2.gz LJCGVKVESRLRGP-UHFFFAOYSA-N 0 0 437.459 4.324 50 5 IIBARN C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C(N)=O)C1 ZINC000008770812 569290530 /nfs/dbraw/zinc/29/05/30/569290530.db2.gz NISZZIOXLIVVSI-NSHDSACASA-N 0 0 425.466 4.392 50 5 IIBARN O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1 ZINC000008915459 569292229 /nfs/dbraw/zinc/29/22/29/569292229.db2.gz CWHBGDJSLRDHSH-SFHVURJKSA-N 0 0 439.295 4.488 50 5 IIBARN CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009805651 569297967 /nfs/dbraw/zinc/29/79/67/569297967.db2.gz KGFWQCRYNMUOSC-QGZVFWFLSA-N 0 0 436.497 4.417 50 5 IIBARN Cc1ccc(NC(=O)CCN2C(=O)S/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000010059349 569299206 /nfs/dbraw/zinc/29/92/06/569299206.db2.gz GWLPOLRBMIGFNB-PDGQHHTCSA-N 0 0 425.466 4.277 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c1=O ZINC000002415559 569301420 /nfs/dbraw/zinc/30/14/20/569301420.db2.gz ZJAOTXDWKGOPNF-UHFFFAOYSA-N 0 0 427.508 4.078 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(CC)c2)c1=O ZINC000002428619 569302781 /nfs/dbraw/zinc/30/27/81/569302781.db2.gz BZFSJVQVLUAQJA-UHFFFAOYSA-N 0 0 427.508 4.273 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000002428865 569302841 /nfs/dbraw/zinc/30/28/41/569302841.db2.gz DIDPLRDKZPXFTQ-UHFFFAOYSA-N 0 0 443.507 4.027 50 5 IIBARN CCOC(=O)c1ccc(-n2cc(OC(C)=O)c3c4nc5ccccc5n4c(C)nc32)cc1 ZINC000002430180 569302903 /nfs/dbraw/zinc/30/29/03/569302903.db2.gz NLNUWYOJDOYIMQ-UHFFFAOYSA-N 0 0 428.448 4.237 50 5 IIBARN O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1ncc(C(F)(F)F)cc1Cl ZINC000013148609 569312068 /nfs/dbraw/zinc/31/20/68/569312068.db2.gz AYLQXZFXYGEJDS-UHFFFAOYSA-N 0 0 438.145 4.111 50 5 IIBARN CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000013424597 569316063 /nfs/dbraw/zinc/31/60/63/569316063.db2.gz WXTKMHBKJLSLOI-UHFFFAOYSA-N 0 0 434.404 4.385 50 5 IIBARN Cc1ccc2[nH]c([C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4[N+](=O)[O-])C3)nc2c1 ZINC000095462070 569369997 /nfs/dbraw/zinc/36/99/97/569369997.db2.gz RVZSIVIDFLBYIW-CYBMUJFWSA-N 0 0 434.905 4.001 50 5 IIBARN Cc1cc(N2CCC[C@@H](n3nccc3C(F)(F)F)C2)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000095466014 569370810 /nfs/dbraw/zinc/37/08/10/569370810.db2.gz KCJONWKHVIBIGL-MRXNPFEDSA-N 0 0 432.406 4.417 50 5 IIBARN CCc1cccc2c([C@H](CC(=O)N3CCN(CC)CC3)c3ccc([N+](=O)[O-])cc3)c[nH]c21 ZINC000096275843 569388362 /nfs/dbraw/zinc/38/83/62/569388362.db2.gz KGPAUQPBUJUVLO-JOCHJYFZSA-N 0 0 434.540 4.325 50 5 IIBARN Cn1cc([C@@H](CC(=O)NCCc2ccccn2)c2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000096278306 569389104 /nfs/dbraw/zinc/38/91/04/569389104.db2.gz LWVAABTUQXOSRX-NRFANRHFSA-N 0 0 428.492 4.362 50 5 IIBARN Cc1cccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 ZINC000002688206 569416732 /nfs/dbraw/zinc/41/67/32/569416732.db2.gz CKOLAAGLNSURKZ-HNNXBMFYSA-N 0 0 447.662 4.350 50 5 IIBARN CCc1c(C)sc2ncn3nc(-c4ccc(Cn5nc([N+](=O)[O-])cc5C)cc4)nc3c12 ZINC000002731136 569419466 /nfs/dbraw/zinc/41/94/66/569419466.db2.gz BSHXPLDTHKJQJP-UHFFFAOYSA-N 0 0 433.497 4.338 50 5 IIBARN O=C(Nc1ccc2c(c1)CCC2)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000002763086 569420568 /nfs/dbraw/zinc/42/05/68/569420568.db2.gz BERRCEPVWHTROW-UHFFFAOYSA-N 0 0 441.285 4.343 50 5 IIBARN CC[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc([N+](=O)[O-])cn6)o5)nc4c23)C1 ZINC000002790194 569421173 /nfs/dbraw/zinc/42/11/73/569421173.db2.gz FZCNUOMUCXRGLW-LBPRGKRZSA-N 0 0 449.496 4.267 50 5 IIBARN CC(C)OC(=O)c1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(C(=O)OC(C)C)c1 ZINC000002852986 569423517 /nfs/dbraw/zinc/42/35/17/569423517.db2.gz XFKFUAAFWOXYQQ-UHFFFAOYSA-N 0 0 429.429 4.369 50 5 IIBARN Cc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5cc(Cl)ccc5nc34)CC2)c1C ZINC000002957411 569432504 /nfs/dbraw/zinc/43/25/04/569432504.db2.gz JCBHZXBYSFQDLX-UHFFFAOYSA-N 0 0 446.938 4.080 50 5 IIBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccc(Br)o1 ZINC000003008080 569435117 /nfs/dbraw/zinc/43/51/17/569435117.db2.gz XUZMCSYRBWGQDB-UHFFFAOYSA-N 0 0 435.259 4.135 50 5 IIBARN O=C(N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003039672 569437174 /nfs/dbraw/zinc/43/71/74/569437174.db2.gz VTDAJFZYIHWUIY-CQSZACIVSA-N 0 0 433.635 4.041 50 5 IIBARN Cc1ccccc1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000003243018 569442644 /nfs/dbraw/zinc/44/26/44/569442644.db2.gz KYATWBCHPPGZMJ-UHFFFAOYSA-N 0 0 446.492 4.277 50 5 IIBARN O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1nc(-c2ccc(F)cc2)cs1 ZINC000003274681 569443711 /nfs/dbraw/zinc/44/37/11/569443711.db2.gz IILCTRZTJILHOH-UHFFFAOYSA-N 0 0 435.820 4.306 50 5 IIBARN O=C(NCc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1Br ZINC000057991575 569444270 /nfs/dbraw/zinc/44/42/70/569444270.db2.gz JHLJAAVTEYEXTI-UHFFFAOYSA-N 0 0 429.068 4.442 50 5 IIBARN O=C(CSc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)NC(c1ccccc1)c1ccccc1 ZINC000030835620 569449186 /nfs/dbraw/zinc/44/91/86/569449186.db2.gz GKDIMUPDSZRMCF-UHFFFAOYSA-N 0 0 445.504 4.378 50 5 IIBARN CCN(c1cccc(C)c1)[C@H](C(=O)NC1CCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000003626232 569455164 /nfs/dbraw/zinc/45/51/64/569455164.db2.gz IFMAUMSODBXPHE-QFIPXVFZSA-N 0 0 425.485 4.258 50 5 IIBARN Cc1nc(NC(=O)c2cccc([N+](=O)[O-])c2)sc1-c1nc(-c2ccc(F)cc2)no1 ZINC000031815248 569457941 /nfs/dbraw/zinc/45/79/41/569457941.db2.gz GAPDSIZGUTZTKA-UHFFFAOYSA-N 0 0 425.401 4.468 50 5 IIBARN COc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c([N+](=O)[O-])c1 ZINC000004017255 569458201 /nfs/dbraw/zinc/45/82/01/569458201.db2.gz ARGNWYJQPIYFHM-UHFFFAOYSA-N 0 0 435.348 4.105 50 5 IIBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1 ZINC000004090983 569458904 /nfs/dbraw/zinc/45/89/04/569458904.db2.gz BQGXWCLOESUVAA-NTEUORMPSA-N 0 0 446.488 4.374 50 5 IIBARN Cc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)ccc1[N+](=O)[O-] ZINC000004090472 569458926 /nfs/dbraw/zinc/45/89/26/569458926.db2.gz NQUPPXPUTNSOEP-UHFFFAOYSA-N 0 0 434.477 4.282 50 5 IIBARN COc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3OC)n2)c(OC)c1 ZINC000004255611 569461467 /nfs/dbraw/zinc/46/14/67/569461467.db2.gz VHJKSXYCCUVJOH-UHFFFAOYSA-N 0 0 441.444 4.215 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccccn1 ZINC000008964440 569491301 /nfs/dbraw/zinc/49/13/01/569491301.db2.gz ILWWDVCWEATRBH-LJQANCHMSA-N 0 0 433.807 4.499 50 5 IIBARN CN(CCCCCc1cc(-c2ccccc2)n[nH]1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000040149283 569492446 /nfs/dbraw/zinc/49/24/46/569492446.db2.gz LPBRDNAZVYLCPC-UHFFFAOYSA-N 0 0 442.541 4.238 50 5 IIBARN C[C@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000244842338 569495875 /nfs/dbraw/zinc/49/58/75/569495875.db2.gz UOSGPBIVRHWILZ-AWRGLXIESA-N 0 0 429.432 4.036 50 5 IIBARN COc1cccc(-c2c(=O)c3ccccc3n(C)c2NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000009089733 569500991 /nfs/dbraw/zinc/50/09/91/569500991.db2.gz IVFAGXYINNXHKJ-UHFFFAOYSA-N 0 0 429.432 4.375 50 5 IIBARN Cc1ccc(NC(=O)[C@H](c2ccccc2)N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000245265006 569501797 /nfs/dbraw/zinc/50/17/97/569501797.db2.gz FNXCQDPRDGOYML-CYFREDJKSA-N 0 0 447.491 4.355 50 5 IIBARN Cc1c(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009130645 569506119 /nfs/dbraw/zinc/50/61/19/569506119.db2.gz ATCVIGOFMGRZEZ-UHFFFAOYSA-N 0 0 449.511 4.025 50 5 IIBARN Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000009131011 569506948 /nfs/dbraw/zinc/50/69/48/569506948.db2.gz HEFPUMSFXCDZLT-INIZCTEOSA-N 0 0 430.530 4.172 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1c(COc2ccccc2)nc2ccccc21 ZINC000009245212 569515287 /nfs/dbraw/zinc/51/52/87/569515287.db2.gz VXRGZLRHFRDUSB-UHFFFAOYSA-N 0 0 432.436 4.171 50 5 IIBARN Cc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(=O)N2C ZINC000009328482 569522896 /nfs/dbraw/zinc/52/28/96/569522896.db2.gz VVJGOCQBIQRIRU-ZHZULCJRSA-N 0 0 438.443 4.119 50 5 IIBARN Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009359732 569525696 /nfs/dbraw/zinc/52/56/96/569525696.db2.gz HMEYIELLJKRQQY-HXUWFJFHSA-N 0 0 431.404 4.364 50 5 IIBARN Cc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000009404593 569529719 /nfs/dbraw/zinc/52/97/19/569529719.db2.gz OOZMKUBJWFGMQF-MRXNPFEDSA-N 0 0 443.344 4.102 50 5 IIBARN COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2C)cc1 ZINC000009465665 569538043 /nfs/dbraw/zinc/53/80/43/569538043.db2.gz SJAZTMHVFAQXSI-GFCCVEGCSA-N 0 0 438.469 4.302 50 5 IIBARN C[C@H](NC(=O)c1ccccc1NC(=O)COc1cc(F)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009507159 569541985 /nfs/dbraw/zinc/54/19/85/569541985.db2.gz PQTLZTBXSJKVRJ-HNNXBMFYSA-N 0 0 437.427 4.242 50 5 IIBARN Cc1c2ccccc2oc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009539428 569545676 /nfs/dbraw/zinc/54/56/76/569545676.db2.gz DHJVWGGGBBBIPU-UHFFFAOYSA-N 0 0 433.214 4.207 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCCc1nc2ccccc2s1 ZINC000009585318 569549494 /nfs/dbraw/zinc/54/94/94/569549494.db2.gz ZMAKDXOSUSQQEA-ZDUSSCGKSA-N 0 0 443.481 4.106 50 5 IIBARN Cc1cc(NC(=O)C2=C(C)N(c3ccccc3)C(=S)N[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000010352984 132246341 /nfs/dbraw/zinc/24/63/41/132246341.db2.gz SJOKIPZDYZLWRQ-HXUWFJFHSA-N 0 0 449.492 4.240 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncnc(N3CCC(C)CC3)c2c1C ZINC000002924533 132259037 /nfs/dbraw/zinc/25/90/37/132259037.db2.gz ZNJARWQEOVFHQX-UHFFFAOYSA-N 0 0 441.513 4.405 50 5 IIBARN O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008685364 132290221 /nfs/dbraw/zinc/29/02/21/132290221.db2.gz GCOMVJNGSPUKLN-UHFFFAOYSA-N 0 0 446.435 4.085 50 5 aggregator IIBARN O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N1CCN(c2cccc(Cl)c2)CC1 ZINC000008995583 132300231 /nfs/dbraw/zinc/30/02/31/132300231.db2.gz HALHOTCPSYVQFK-UHFFFAOYSA-N 0 0 448.906 4.327 50 5 IIBARN C[C@@H]1CN(c2c(Cl)cccc2[N+](=O)[O-])CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000009089975 132302611 /nfs/dbraw/zinc/30/26/11/132302611.db2.gz IULSYJQDRHKHEI-OAHLLOKOSA-N 0 0 445.928 4.301 50 5 IIBARN O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000009271794 132312080 /nfs/dbraw/zinc/31/20/80/132312080.db2.gz UAEGBVZLYGQDHW-UHFFFAOYSA-N 0 0 442.519 4.120 50 5 IIBARN COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000009357242 132314402 /nfs/dbraw/zinc/31/44/02/132314402.db2.gz BFIYYFGGYJNDHQ-UHFFFAOYSA-N 0 0 434.500 4.178 50 5 IIBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1 ZINC000009972063 132333478 /nfs/dbraw/zinc/33/34/78/132333478.db2.gz OELYLZVRFKASIL-UHFFFAOYSA-N 0 0 429.542 4.153 50 5 IIBARN CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 ZINC000012630062 519799778 /nfs/dbraw/zinc/79/97/78/519799778.db2.gz KCNNAVPCLSCSMQ-HXUWFJFHSA-N 0 0 443.529 4.065 50 5 IIBARN CCOC(=O)[C@H]1CCCN(C(=O)C[C@@H](c2c[nH]c3ccccc32)c2cccc([N+](=O)[O-])c2)C1 ZINC000035892052 521289470 /nfs/dbraw/zinc/28/94/70/521289470.db2.gz XIJVUQFWXZCOKH-GHTZIAJQSA-N 0 0 449.507 4.400 50 5 IIBARN Cc1cccc(-c2nc(C)c(C)c(N3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)n2)c1 ZINC000035889707 524118493 /nfs/dbraw/zinc/11/84/93/524118493.db2.gz AXUZLDZVGNBVAI-UHFFFAOYSA-N 0 0 445.523 4.248 50 5 IIBARN COc1nc(-c2cccc(OC)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385116 524958553 /nfs/dbraw/zinc/95/85/53/524958553.db2.gz TXQNZIUYIDLOCA-UHFFFAOYSA-N 0 0 445.435 4.112 50 5 IIBARN Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] ZINC000012892099 525038600 /nfs/dbraw/zinc/03/86/00/525038600.db2.gz RGKLOFBXLDVHCR-UHFFFAOYSA-N 0 0 445.541 4.039 50 5 IIBARN C[C@@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000012735767 525329238 /nfs/dbraw/zinc/32/92/38/525329238.db2.gz CSPABRNAMFNFAJ-CYBMUJFWSA-N 0 0 437.327 4.144 50 5 IIBARN COc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N2Cc3ccccc3C2=O)cc1 ZINC000020560631 525346713 /nfs/dbraw/zinc/34/67/13/525346713.db2.gz SZACPBYFSUBQCT-QFIPXVFZSA-N 0 0 431.448 4.329 50 5 IIBARN Cc1ccc(S(=O)(=O)N2C[C@H]3c4ccccc4CCN3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020506843 525558654 /nfs/dbraw/zinc/55/86/54/525558654.db2.gz VQDZVXOIRSUUGD-ZEQRLZLVSA-N 0 0 449.532 4.206 50 5 IIBARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1 ZINC000012446628 525580606 /nfs/dbraw/zinc/58/06/06/525580606.db2.gz HIYXJBQARJSJDK-UHFFFAOYSA-N 0 0 430.218 4.221 50 5 IIBARN CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)CCC2 ZINC000014664890 525591703 /nfs/dbraw/zinc/59/17/03/525591703.db2.gz RKHJBUAXBSWHKR-SFHVURJKSA-N 0 0 447.944 4.227 50 5 IIBARN Cc1c(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cccc1[N+](=O)[O-] ZINC000012137376 525864939 /nfs/dbraw/zinc/86/49/39/525864939.db2.gz FNUPLXKNJJDMRD-UHFFFAOYSA-N 0 0 443.525 4.063 50 5 IIBARN Cc1ccc(C(=O)NCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)cc1[N+](=O)[O-] ZINC000012775341 526152976 /nfs/dbraw/zinc/15/29/76/526152976.db2.gz MUUCDLWRAOKVPZ-UHFFFAOYSA-N 0 0 441.871 4.205 50 5 IIBARN Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012594203 526575345 /nfs/dbraw/zinc/57/53/45/526575345.db2.gz JSXZMVCTEYCRLK-UHFFFAOYSA-N 0 0 426.473 4.128 50 5 IIBARN O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012538054 526635681 /nfs/dbraw/zinc/63/56/81/526635681.db2.gz FJVFBTNTWZECJG-UHFFFAOYSA-N 0 0 436.365 4.196 50 5 IIBARN O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012565252 526900789 /nfs/dbraw/zinc/90/07/89/526900789.db2.gz XGEKCFNTBUSCFA-UHFFFAOYSA-N 0 0 428.901 4.334 50 5 IIBARN O=C1c2ccccc2N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N1C[C@@H]1CCCO1 ZINC000012561313 527134495 /nfs/dbraw/zinc/13/44/95/527134495.db2.gz OABZZYJNPCDDTP-SCLBCKFNSA-N 0 0 432.274 4.103 50 5 IIBARN O=C(Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccs1 ZINC000002985268 527233837 /nfs/dbraw/zinc/23/38/37/527233837.db2.gz MBUXWMJYTZBKIT-UHFFFAOYSA-N 0 0 426.479 4.035 50 5 IIBARN O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000016448254 527304342 /nfs/dbraw/zinc/30/43/42/527304342.db2.gz JUOQCMBWIGZSLM-UHFFFAOYSA-N 0 0 428.452 4.181 50 5 IIBARN O=[N+]([O-])c1cc(-c2noc(-c3ccncc3)n2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000020894405 527324544 /nfs/dbraw/zinc/32/45/44/527324544.db2.gz LUZCLWAOXPUKKU-UHFFFAOYSA-N 0 0 442.479 4.029 50 5 IIBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccc(OC)cc4oc3nc2-c2ccccc2)cc1 ZINC000002215054 556060594 /nfs/dbraw/zinc/06/05/94/556060594.db2.gz WVEGCLMWJFASII-UHFFFAOYSA-N 0 0 440.455 4.235 50 5 IIBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2cccs2)cc1 ZINC000002214874 556060667 /nfs/dbraw/zinc/06/06/67/556060667.db2.gz NWEWUSSKCRFEIN-UHFFFAOYSA-N 0 0 443.528 4.228 50 5 IIBARN Cc1sc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1-c1ccccc1 ZINC000032776936 556326949 /nfs/dbraw/zinc/32/69/49/556326949.db2.gz HVCNIAZQBSMNDQ-UHFFFAOYSA-N 0 0 427.507 4.461 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013591857 556530005 /nfs/dbraw/zinc/53/00/05/556530005.db2.gz FIXVGBLGVUHROG-RZTXVSJASA-N 0 0 445.450 4.110 50 5 IIBARN CCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000032969242 556588546 /nfs/dbraw/zinc/58/85/46/556588546.db2.gz TZXIXIDAZFSJQJ-UHFFFAOYSA-N 0 0 426.256 4.011 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000013749024 556724593 /nfs/dbraw/zinc/72/45/93/556724593.db2.gz ARBNQJAWRMSWEV-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732348 556980698 /nfs/dbraw/zinc/98/06/98/556980698.db2.gz FIXVGBLGVUHROG-QNIAMRLHSA-N 0 0 445.450 4.110 50 5 IIBARN O=C(/C=C\c1cccc2cccnc12)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000098003328 557012449 /nfs/dbraw/zinc/01/24/49/557012449.db2.gz UHUJIYBOTKITOD-TWGQIWQCSA-N 0 0 445.353 4.357 50 5 IIBARN COc1ccc(NC(=O)/C=C\c2ccccc2[N+](=O)[O-])cc1OCc1cn2ccccc2n1 ZINC000098008820 557016291 /nfs/dbraw/zinc/01/62/91/557016291.db2.gz XTUHZAHGJVQPEH-XFXZXTDPSA-N 0 0 444.447 4.482 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000010844891 557034890 /nfs/dbraw/zinc/03/48/90/557034890.db2.gz YBCWRYYLBASXQP-UHFFFAOYSA-N 0 0 438.406 4.273 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Cl)c(OC)c(Cl)c1 ZINC000059438222 557077652 /nfs/dbraw/zinc/07/76/52/557077652.db2.gz ACOKNQRTWSBPTQ-UHFFFAOYSA-N 0 0 430.269 4.046 50 5 IIBARN COc1cc(COC(=O)COc2cc(C)ccc2Cl)c([N+](=O)[O-])cc1OC(F)F ZINC000011322160 557088129 /nfs/dbraw/zinc/08/81/29/557088129.db2.gz WQKNEDCBCABGDZ-UHFFFAOYSA-N 0 0 431.775 4.289 50 5 IIBARN COc1ccc(C2=N/C(=C\c3cc(Cl)c(OC(C)C)c(OC)c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000098053529 557104551 /nfs/dbraw/zinc/10/45/51/557104551.db2.gz FMQWYHBOBZURDI-NVNXTCNLSA-N 0 0 446.843 4.397 50 5 IIBARN O=C1OC(c2cccc(I)c2)=N/C1=C/C=C/c1ccccc1[N+](=O)[O-] ZINC000033340982 557121974 /nfs/dbraw/zinc/12/19/74/557121974.db2.gz SYEJVZQBMUHXCI-VUCNNBARSA-N 0 0 446.200 4.100 50 5 IIBARN O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000011138436 557227388 /nfs/dbraw/zinc/22/73/88/557227388.db2.gz NIXMGFQRPROYDK-UHFFFAOYSA-N 0 0 444.439 4.424 50 5 IIBARN O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1cccc([N+](=O)[O-])c1 ZINC000011665544 557284176 /nfs/dbraw/zinc/28/41/76/557284176.db2.gz MLVWKCDXOZAHAX-UHFFFAOYSA-N 0 0 437.419 4.014 50 5 IIBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1 ZINC000102711031 557368606 /nfs/dbraw/zinc/36/86/06/557368606.db2.gz PKIPREABKFBABA-RJGXRXQPSA-N 0 0 443.459 4.263 50 5 IIBARN CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102735679 557373307 /nfs/dbraw/zinc/37/33/07/557373307.db2.gz KQUUKWFYSLEOIV-YTFSRNRJSA-N 0 0 443.459 4.208 50 5 IIBARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000102783058 557387646 /nfs/dbraw/zinc/38/76/46/557387646.db2.gz VXIXTEHBWBXJDS-SFTDATJTSA-N 0 0 429.476 4.344 50 5 IIBARN O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000000853079 557830627 /nfs/dbraw/zinc/83/06/27/557830627.db2.gz XYIZGBOCXAOLSJ-UHFFFAOYSA-N 0 0 443.047 4.160 50 5 IIBARN O=[N+]([O-])c1cccc([C@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)c1 ZINC000000855113 557831250 /nfs/dbraw/zinc/83/12/50/557831250.db2.gz LALOCMSJIAJXBE-OAQYLSRUSA-N 0 0 426.519 4.283 50 5 IIBARN Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000000878058 557841262 /nfs/dbraw/zinc/84/12/62/557841262.db2.gz FEIDNXGEAHZVHC-UHFFFAOYSA-N 0 0 446.492 4.072 50 5 IIBARN CCOP(=O)(OCC)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000002334062 562927014 /nfs/dbraw/zinc/92/70/14/562927014.db2.gz WEPBQRMTZISEFA-GFCCVEGCSA-N 0 0 433.612 4.287 50 5 IIBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1)CC2 ZINC000003005726 562931534 /nfs/dbraw/zinc/93/15/34/562931534.db2.gz LNYLBLJBUIUDMS-QFIPXVFZSA-N 0 0 448.475 4.431 50 5 IIBARN O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000003321947 562934208 /nfs/dbraw/zinc/93/42/08/562934208.db2.gz VLDPPNRSAGPASZ-UHFFFAOYSA-N 0 0 448.460 4.305 50 5 aggregator IIBARN CCCCc1nc2ccccc2n2c(-c3ccc(OC)cc3)c3c(c12)n(C)c(=O)n(C)c3=O ZINC000003644441 562937295 /nfs/dbraw/zinc/93/72/95/562937295.db2.gz KRBDWWOUZSJWTF-UHFFFAOYSA-N 0 0 442.519 4.056 50 5 IIBARN Cc1nn(Cc2ccc(C)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000008682551 562961779 /nfs/dbraw/zinc/96/17/79/562961779.db2.gz SPBTVFQSFKRVMN-UHFFFAOYSA-N 0 0 444.923 4.342 50 5 IIBARN O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000025396295 568656224 /nfs/dbraw/zinc/65/62/24/568656224.db2.gz VARVFIRCZBBUKV-UHFFFAOYSA-N 0 0 435.358 4.209 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001111321 568659286 /nfs/dbraw/zinc/65/92/86/568659286.db2.gz FURDLPZJPJKDRG-UHFFFAOYSA-N 0 0 425.466 4.062 50 5 IIBARN O=C(CNC(=O)c1ccco1)OCc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001128408 568659994 /nfs/dbraw/zinc/65/99/94/568659994.db2.gz UJYZBDHRVBHEEF-UHFFFAOYSA-N 0 0 430.800 4.107 50 5 IIBARN COc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1[N+](=O)[O-] ZINC000001155357 568662641 /nfs/dbraw/zinc/66/26/41/568662641.db2.gz KAOUKYWPVWULGW-UHFFFAOYSA-N 0 0 432.601 4.114 50 5 IIBARN CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2[N+](=O)[O-])c1 ZINC000015166401 568731752 /nfs/dbraw/zinc/73/17/52/568731752.db2.gz FQPBEZAOTFAANB-HUUCEWRRSA-N 0 0 447.513 4.012 50 5 IIBARN COc1cc(C(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc(OC)c1OC ZINC000001214734 568737791 /nfs/dbraw/zinc/73/77/91/568737791.db2.gz CTCOAJOTESPMSW-UHFFFAOYSA-N 0 0 443.481 4.274 50 5 IIBARN COc1ccc(N2C(=O)[C@@H]3CS[C@@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1Cl ZINC000001424296 568793556 /nfs/dbraw/zinc/79/35/56/568793556.db2.gz GMWVSWWJFFQDKK-YOEHRIQHSA-N 0 0 435.914 4.005 50 5 IIBARN Cc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4CCN3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000006164206 568849325 /nfs/dbraw/zinc/84/93/25/568849325.db2.gz VQDZVXOIRSUUGD-DNQXCXABSA-N 0 0 449.532 4.206 50 5 IIBARN C[C@@H]1CCCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000016044607 568868323 /nfs/dbraw/zinc/86/83/23/568868323.db2.gz QZQDZJKJPWQGDF-RDTXWAMCSA-N 0 0 438.513 4.030 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016134017 568871602 /nfs/dbraw/zinc/87/16/02/568871602.db2.gz LEEWAGAMSISGKO-MGGUNBIHSA-N 0 0 435.480 4.394 50 5 IIBARN CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)o2)cc1 ZINC000016293566 568875563 /nfs/dbraw/zinc/87/55/63/568875563.db2.gz KOCWSGUSJREYPX-UHFFFAOYSA-N 0 0 428.470 4.158 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000137792962 568892944 /nfs/dbraw/zinc/89/29/44/568892944.db2.gz ARBNQJAWRMSWEV-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN O=[N+]([O-])c1ccc(Sc2nnc(-c3cccnc3)n2Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000001827677 568915781 /nfs/dbraw/zinc/91/57/81/568915781.db2.gz RMWZISAVYOPMIZ-UHFFFAOYSA-N 0 0 434.437 4.356 50 5 IIBARN CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(C)c2oc1=O ZINC000001870971 568917178 /nfs/dbraw/zinc/91/71/78/568917178.db2.gz LKLWAEDZUOPQFF-UHFFFAOYSA-N 0 0 425.437 4.393 50 5 biogenic IIBARN CCOC(=O)Oc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC ZINC000001877563 568917216 /nfs/dbraw/zinc/91/72/16/568917216.db2.gz SMZDHPGTGGBTJJ-NVNXTCNLSA-N 0 0 446.799 4.137 50 5 IIBARN O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)sc2nc3ccccc3n12 ZINC000006460804 568918249 /nfs/dbraw/zinc/91/82/49/568918249.db2.gz DGVSGBMCLLISAK-MTJSOVHGSA-N 0 0 447.447 4.083 50 5 IIBARN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1c1nc(-c2ccccc2)cs1 ZINC000016609626 568925583 /nfs/dbraw/zinc/92/55/83/568925583.db2.gz ACRHZYXIQZYRMS-CQSZACIVSA-N 0 0 425.470 4.342 50 5 IIBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC(C)C)cc1 ZINC000027024849 568939266 /nfs/dbraw/zinc/93/92/66/568939266.db2.gz IFMILDVXBOBYNT-STZFKDTASA-N 0 0 433.464 4.459 50 5 IIBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000169694738 569076590 /nfs/dbraw/zinc/07/65/90/569076590.db2.gz VXIXTEHBWBXJDS-NHCUHLMSSA-N 0 0 429.476 4.344 50 5 IIBARN Cc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1NS(=O)(=O)c1ccccc1 ZINC000036392182 569098196 /nfs/dbraw/zinc/09/81/96/569098196.db2.gz KUDWJYBQQVZJJX-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN Cc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O2)c1 ZINC000006886318 569098216 /nfs/dbraw/zinc/09/82/16/569098216.db2.gz VREMZMYLNCPXJL-STZFKDTASA-N 0 0 428.400 4.467 50 5 IIBARN COc1ccc(C2=N/C(=C/c3cc(Cl)c(OC(C)C)c(OC)c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000089887925 569166710 /nfs/dbraw/zinc/16/67/10/569166710.db2.gz FMQWYHBOBZURDI-OVCLIPMQSA-N 0 0 446.843 4.397 50 5 IIBARN COc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385177 569192366 /nfs/dbraw/zinc/19/23/66/569192366.db2.gz FNGLUFPBSAHDGH-UHFFFAOYSA-N 0 0 433.399 4.243 50 5 IIBARN Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)c1 ZINC000002247847 569214624 /nfs/dbraw/zinc/21/46/24/569214624.db2.gz XIGGEDLLWMLCJM-GOSISDBHSA-N 0 0 439.519 4.388 50 5 IIBARN CC(C)CNC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002249215 569214684 /nfs/dbraw/zinc/21/46/84/569214684.db2.gz STQLIHDCTGBCKV-UHFFFAOYSA-N 0 0 438.875 4.103 50 5 IIBARN COCCn1c(=O)c2c(=O)c3ccc(OC)cc3oc2nc1-c1ccc(C(C)(C)C)cc1 ZINC000002365324 569288392 /nfs/dbraw/zinc/28/83/92/569288392.db2.gz BNPALIJGLMZNOA-UHFFFAOYSA-N 0 0 434.492 4.122 50 5 IIBARN CCn1c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2c2sc3c(c2c1=O)CCCC3 ZINC000002386124 569294405 /nfs/dbraw/zinc/29/44/05/569294405.db2.gz HUJIRYVSXQXJDE-UHFFFAOYSA-N 0 0 441.538 4.205 50 5 IIBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000009235575 569294649 /nfs/dbraw/zinc/29/46/49/569294649.db2.gz QBEYIXPKOXWXEN-UHFFFAOYSA-N 0 0 446.488 4.333 50 5 IIBARN Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009328087 569295571 /nfs/dbraw/zinc/29/55/71/569295571.db2.gz BEBZWPJOXKYTBM-UHFFFAOYSA-N 0 0 438.509 4.156 50 5 IIBARN C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C(N)=O)C1 ZINC000009341495 569295671 /nfs/dbraw/zinc/29/56/71/569295671.db2.gz VKZHRZGJBIAQMC-LLVKDONJSA-N 0 0 425.466 4.392 50 5 IIBARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 ZINC000012977950 569305652 /nfs/dbraw/zinc/30/56/52/569305652.db2.gz DFXNRGWVXZWFOK-RUZDIDTESA-N 0 0 447.491 4.198 50 5 IIBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000013059245 569308509 /nfs/dbraw/zinc/30/85/09/569308509.db2.gz ZXMRTUZZZHFYLE-UHFFFAOYSA-N 0 0 442.431 4.243 50 5 IIBARN CS(=O)(=O)c1ccc(N2CCCC[C@H]2c2nc(-c3cccc(F)c3)c[nH]2)cc1[N+](=O)[O-] ZINC000079017486 569322130 /nfs/dbraw/zinc/32/21/30/569322130.db2.gz HVKMHWZEZGXWJB-SFHVURJKSA-N 0 0 444.488 4.259 50 5 IIBARN COc1cc(C2SCCS2)ccc1OS(=O)(=O)c1c(C)cccc1[N+](=O)[O-] ZINC000095364923 569362423 /nfs/dbraw/zinc/36/24/23/569362423.db2.gz AHRUPAMAXUNPFA-UHFFFAOYSA-N 0 0 427.525 4.158 50 5 IIBARN O=[N+]([O-])c1cccnc1N1CCC[C@@H]1c1nc(Cc2ccc(Br)cc2)no1 ZINC000095394834 569363556 /nfs/dbraw/zinc/36/35/56/569363556.db2.gz BUQACNMTEZJKTR-OAHLLOKOSA-N 0 0 430.262 4.068 50 5 IIBARN CCc1cccc2c([C@@H](CC(=O)N3CCN(CC)CC3)c3ccc([N+](=O)[O-])cc3)c[nH]c21 ZINC000096275842 569388414 /nfs/dbraw/zinc/38/84/14/569388414.db2.gz KGPAUQPBUJUVLO-QFIPXVFZSA-N 0 0 434.540 4.325 50 5 IIBARN NC(=S)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000096400848 569400301 /nfs/dbraw/zinc/40/03/01/569400301.db2.gz QJRKKZNCCYNRRE-MNTJVKBFSA-N 0 0 437.481 4.343 50 5 IIBARN O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000002474074 569404368 /nfs/dbraw/zinc/40/43/68/569404368.db2.gz YBFNXECVTHJMOS-UHFFFAOYSA-N 0 0 438.241 4.344 50 5 IIBARN Cc1cc(C)n2c(Br)c(CSc3nc4cc([N+](=O)[O-])ccc4o3)nc2n1 ZINC000002483677 569405100 /nfs/dbraw/zinc/40/51/00/569405100.db2.gz WLGRRKPPBAUEOM-UHFFFAOYSA-N 0 0 434.275 4.450 50 5 IIBARN CNc1ccc(C(=O)c2ccccc2C(=O)N[C@@H]2CCOc3ccccc32)cc1[N+](=O)[O-] ZINC000028438480 569410035 /nfs/dbraw/zinc/41/00/35/569410035.db2.gz HZSNZXWPLHEFFS-LJQANCHMSA-N 0 0 431.448 4.121 50 5 IIBARN Cc1ccc(-n2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1 ZINC000002647569 569414427 /nfs/dbraw/zinc/41/44/27/569414427.db2.gz BVQXXXVYYGCFBU-UHFFFAOYSA-N 0 0 446.488 4.333 50 5 IIBARN CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)N(C)C1=S ZINC000002818734 569422895 /nfs/dbraw/zinc/42/28/95/569422895.db2.gz PCTYUKYBNMYKLK-BOPFTXTBSA-N 0 0 431.901 4.247 50 5 IIBARN COc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1[N+](=O)[O-] ZINC000002854995 569423470 /nfs/dbraw/zinc/42/34/70/569423470.db2.gz DDLVBJGMMYBQDI-UHFFFAOYSA-N 0 0 426.210 4.077 50 5 IIBARN CC1(C)Cc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n4ncnc4c23)CO1 ZINC000002867321 569423639 /nfs/dbraw/zinc/42/36/39/569423639.db2.gz VGGLYNPAHCVCFM-UHFFFAOYSA-N 0 0 427.511 4.391 50 5 IIBARN O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000057364161 569432085 /nfs/dbraw/zinc/43/20/85/569432085.db2.gz PUFJZBKOIWEXBK-UHFFFAOYSA-N 0 0 442.825 4.028 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 ZINC000003004633 569435098 /nfs/dbraw/zinc/43/50/98/569435098.db2.gz WLCTWKDQOYGGBD-UHFFFAOYSA-N 0 0 444.428 4.257 50 5 IIBARN O=C(N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003039673 569437169 /nfs/dbraw/zinc/43/71/69/569437169.db2.gz VTDAJFZYIHWUIY-AWEZNQCLSA-N 0 0 433.635 4.041 50 5 IIBARN O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003039669 569437187 /nfs/dbraw/zinc/43/71/87/569437187.db2.gz LOSLVKGYZICTMX-AWEZNQCLSA-N 0 0 433.635 4.041 50 5 IIBARN CCOC(=O)[C@@H](CC(C)C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033063 569437804 /nfs/dbraw/zinc/43/78/04/569437804.db2.gz LFFVBUCDNBNAAC-OAQYLSRUSA-N 0 0 448.541 4.072 50 5 IIBARN O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000003434807 569450992 /nfs/dbraw/zinc/45/09/92/569450992.db2.gz WURGCWWLLYDBFS-UHFFFAOYSA-N 0 0 437.525 4.136 50 5 IIBARN Cc1n[nH]c(C)c1CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000058356727 569453544 /nfs/dbraw/zinc/45/35/44/569453544.db2.gz LWYAFXLTFMZGRW-UHFFFAOYSA-N 0 0 435.893 4.001 50 5 IIBARN CCOc1ccc(NC(=O)COc2ccc(N(C)C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000008431975 569464208 /nfs/dbraw/zinc/46/42/08/569464208.db2.gz OLORUFWXRXJYQR-UHFFFAOYSA-N 0 0 449.463 4.288 50 5 IIBARN COc1ccc(C)cc1[C@@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] ZINC000008748214 569473134 /nfs/dbraw/zinc/47/31/34/569473134.db2.gz DBVJQDHLKHDFNP-APWZRJJASA-N 0 0 443.500 4.355 50 5 IIBARN CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000008765788 569474253 /nfs/dbraw/zinc/47/42/53/569474253.db2.gz KZDUBDRAZZSFRJ-UHFFFAOYSA-N 0 0 444.465 4.374 50 5 IIBARN C[C@H](OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000008878192 569481243 /nfs/dbraw/zinc/48/12/43/569481243.db2.gz MCERDUATODMXIB-ZDUSSCGKSA-N 0 0 440.374 4.343 50 5 IIBARN Cc1cccc(C(=O)OCC(=O)NCCC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-] ZINC000009022307 569496972 /nfs/dbraw/zinc/49/69/72/569496972.db2.gz PNLQZQNCRIEEQE-UHFFFAOYSA-N 0 0 432.476 4.398 50 5 IIBARN CC1=Nc2ncnn2[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000245296628 569502392 /nfs/dbraw/zinc/50/23/92/569502392.db2.gz MXCAHEBFGHVXDZ-OQMKNBQHSA-N 0 0 439.516 4.479 50 5 IIBARN CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000009128725 569505514 /nfs/dbraw/zinc/50/55/14/569505514.db2.gz UMJIVCDZHGORSD-GOSISDBHSA-N 0 0 447.443 4.262 50 5 IIBARN CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000009129404 569505727 /nfs/dbraw/zinc/50/57/27/569505727.db2.gz YKAQZWWZTUCFFG-OAHLLOKOSA-N 0 0 427.453 4.169 50 5 IIBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1C[C@@H]1CCCO1 ZINC000009159095 569508579 /nfs/dbraw/zinc/50/85/79/569508579.db2.gz VTMOELVYQOHZTE-KXBFYZLASA-N 0 0 440.839 4.079 50 5 IIBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(C[C@H]1CCCO1)C3=O ZINC000009185499 569510104 /nfs/dbraw/zinc/51/01/04/569510104.db2.gz NVDSPUKWHDYOCA-UTKZUKDTSA-N 0 0 434.448 4.042 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000009311951 569521826 /nfs/dbraw/zinc/52/18/26/569521826.db2.gz IPOJZKGPOKENFE-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1Cc1ccc([N+](=O)[O-])cc1 ZINC000069946581 569524967 /nfs/dbraw/zinc/52/49/67/569524967.db2.gz LSMCZJAKROAUAD-XMMPIXPASA-N 0 0 433.483 4.020 50 5 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448.431 4.211 50 5 IIBARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000012562269 525238923 /nfs/dbraw/zinc/23/89/23/525238923.db2.gz URGPLHXLVVRRCQ-QFIPXVFZSA-N 0 0 431.448 4.360 50 5 IIBARN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 ZINC000012442334 525247881 /nfs/dbraw/zinc/24/78/81/525247881.db2.gz BAYHCNJOCMMSEL-UHFFFAOYSA-N 0 0 449.448 4.193 50 5 IIBARN Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccc(C(=O)NC3CCCC3)cc2)n1 ZINC000012630459 525252833 /nfs/dbraw/zinc/25/28/33/525252833.db2.gz VXCARYSUZYUVTR-UHFFFAOYSA-N 0 0 433.468 4.014 50 5 IIBARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020446094 525278857 /nfs/dbraw/zinc/27/88/57/525278857.db2.gz YEIFMQCALVUJNL-XMMPIXPASA-N 0 0 434.448 4.299 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)o1 ZINC000012894735 525466651 /nfs/dbraw/zinc/46/66/51/525466651.db2.gz MNZKHMSBCMIHSB-UHFFFAOYSA-N 0 0 436.346 4.244 50 5 IIBARN COc1cccc(-n2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c3ccccc3c2=O)c1 ZINC000020509067 525750689 /nfs/dbraw/zinc/75/06/89/525750689.db2.gz JGUPGTRANXRMIF-UHFFFAOYSA-N 0 0 429.432 4.468 50 5 IIBARN Cc1ccc(-c2cnc(CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1C ZINC000012563147 525768439 /nfs/dbraw/zinc/76/84/39/525768439.db2.gz AYUZTPUESFFJDB-UHFFFAOYSA-N 0 0 434.496 4.148 50 5 IIBARN C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCCC1 ZINC000012549044 525896841 /nfs/dbraw/zinc/89/68/41/525896841.db2.gz GQJSKPCYURQISH-CQSZACIVSA-N 0 0 444.871 4.037 50 5 IIBARN O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907068 526494070 /nfs/dbraw/zinc/49/40/70/526494070.db2.gz MTBWTEUHSNTZPZ-FQEVSTJZSA-N 0 0 425.872 4.371 50 5 IIBARN O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012643289 527063648 /nfs/dbraw/zinc/06/36/48/527063648.db2.gz XYGSJSIZTDXQGY-INIZCTEOSA-N 0 0 433.917 4.052 50 5 IIBARN COc1cc(COC(=O)c2c(C)nn(-c3ccccc3)c2C)c([N+](=O)[O-])cc1OC(F)F ZINC000010532388 555693350 /nfs/dbraw/zinc/69/33/50/555693350.db2.gz UUMIEBOTXFOONZ-UHFFFAOYSA-N 0 0 447.394 4.364 50 5 IIBARN COc1cc(Nc2nc3ccccn3c2[N+](=O)[O-])c(OC)cc1NC(=O)c1ccccc1 ZINC000032806244 556368513 /nfs/dbraw/zinc/36/85/13/556368513.db2.gz TZVVMHQZZXPRNB-UHFFFAOYSA-N 0 0 433.424 4.256 50 5 IIBARN Cc1ccc([C@@H](CNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])N2CCOCC2)o1 ZINC000032853495 556431906 /nfs/dbraw/zinc/43/19/06/556431906.db2.gz JGVPMWYXVKHQBH-JOCHJYFZSA-N 0 0 435.480 4.213 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC([C@H](O)c2ccccc2)CC1 ZINC000029193884 556469944 /nfs/dbraw/zinc/46/99/44/556469944.db2.gz SYDGJALOSNNOLK-AREMUKBSSA-N 0 0 426.516 4.127 50 5 IIBARN COc1cc(CCNC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)c([N+](=O)[O-])cc1OC ZINC000011080466 556521251 /nfs/dbraw/zinc/52/12/51/556521251.db2.gz XEJIEUSHVZHRQV-CQSZACIVSA-N 0 0 437.496 4.191 50 5 IIBARN Cc1ccc(C(=O)Nc2ccc(N(C)C(=O)c3ccc(C)c([N+](=O)[O-])c3)cn2)cc1[N+](=O)[O-] ZINC000072300907 556523506 /nfs/dbraw/zinc/52/35/06/556523506.db2.gz PUSDLLXLTUDTJW-UHFFFAOYSA-N 0 0 449.423 4.044 50 5 IIBARN O=C(NC1CCN(c2c(F)cc([N+](=O)[O-])cc2Br)CC1)C1CCCCC1 ZINC000072301819 556525196 /nfs/dbraw/zinc/52/51/96/556525196.db2.gz OIBNXSCRUULQKR-UHFFFAOYSA-N 0 0 428.302 4.162 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2C)cc1 ZINC000015685904 556543246 /nfs/dbraw/zinc/54/32/46/556543246.db2.gz JYDMQYOKFVGYLW-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN O=C1NC(=S)NC1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000013496505 556588582 /nfs/dbraw/zinc/58/85/82/556588582.db2.gz IGWNLLMCDZHXFC-WDZFZDKYSA-N 0 0 443.790 4.405 50 5 IIBARN CCCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000033665973 556619995 /nfs/dbraw/zinc/61/99/95/556619995.db2.gz IFSPLRFUHVVDBR-UHFFFAOYSA-N 0 0 449.507 4.312 50 5 IIBARN CCOc1ccc(C(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1OCC ZINC000011757753 556651766 /nfs/dbraw/zinc/65/17/66/556651766.db2.gz RFYSNLFMKLLANH-UHFFFAOYSA-N 0 0 429.498 4.137 50 5 IIBARN Cc1ccc(S(=O)(=O)N2C[C@H]3c4ccccc4CCN3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000248042962 556658137 /nfs/dbraw/zinc/65/81/37/556658137.db2.gz VQDZVXOIRSUUGD-BJKOFHAPSA-N 0 0 449.532 4.206 50 5 IIBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(C(C)(C)n5cc([N+](=O)[O-])cn5)nc34)c21 ZINC000019640191 556837188 /nfs/dbraw/zinc/83/71/88/556837188.db2.gz NAWIRIVUFGVEAW-UHFFFAOYSA-N 0 0 444.427 4.021 50 5 IIBARN CC(C)Oc1ccc([N+](=O)[O-])cc1CN[C@H](c1nc[nH]n1)c1cccc(C(F)(F)F)c1 ZINC000097162201 556993916 /nfs/dbraw/zinc/99/39/16/556993916.db2.gz IJWIYPLJLRRDLS-SFHVURJKSA-N 0 0 435.406 4.398 50 5 IIBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1S[C@H](C)C(=O)N1CCCC1 ZINC000010734718 557021993 /nfs/dbraw/zinc/02/19/93/557021993.db2.gz IEKKSEBQOAMQPZ-CQSZACIVSA-N 0 0 426.498 4.045 50 5 IIBARN COc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000017195060 557037432 /nfs/dbraw/zinc/03/74/32/557037432.db2.gz IFCYYYDLMBVLHO-UHFFFAOYSA-N 0 0 429.432 4.292 50 5 IIBARN CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1[N+](=O)[O-] ZINC000000669892 557130631 /nfs/dbraw/zinc/13/06/31/557130631.db2.gz BZRQVCTWACQFEE-UHFFFAOYSA-N 0 0 447.451 4.297 50 5 IIBARN COc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000000696837 557137309 /nfs/dbraw/zinc/13/73/09/557137309.db2.gz FMBYGVAYBQSDPQ-UHFFFAOYSA-N 0 0 429.436 4.412 50 5 IIBARN O=C(Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000101192152 557263029 /nfs/dbraw/zinc/26/30/29/557263029.db2.gz WZMILAFICWEDHC-UHFFFAOYSA-N 0 0 430.372 4.349 50 5 IIBARN O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br ZINC000014009776 557277279 /nfs/dbraw/zinc/27/72/79/557277279.db2.gz DYLNADINSICEBC-UHFFFAOYSA-N 0 0 428.695 4.066 50 5 IIBARN Cc1cccc(C)c1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000000839688 557279974 /nfs/dbraw/zinc/27/99/74/557279974.db2.gz XZROPQUIPUQDQO-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 ZINC000000835146 557331537 /nfs/dbraw/zinc/33/15/37/557331537.db2.gz JTWFIQDUAIDNDY-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102737713 557379958 /nfs/dbraw/zinc/37/99/58/557379958.db2.gz UEWFDSYOPMVXMZ-YPAWHYETSA-N 0 0 447.422 4.093 50 5 IIBARN COc1ccc(CCNc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000104798206 557461962 /nfs/dbraw/zinc/46/19/62/557461962.db2.gz FAEKMDDDJWSKBJ-YSGRDPCXSA-N 0 0 437.496 4.184 50 5 IIBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-] ZINC000002245105 562926567 /nfs/dbraw/zinc/92/65/67/562926567.db2.gz SCIQSOCHFBVBIJ-UHFFFAOYSA-N 0 0 439.251 4.355 50 5 IIBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2C2CCCCC2)cc1 ZINC000002432315 562927596 /nfs/dbraw/zinc/92/75/96/562927596.db2.gz RUWJNZCROKNSGD-UHFFFAOYSA-N 0 0 429.520 4.353 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C1c2ccccc2Oc2ccccc21 ZINC000002639971 562928977 /nfs/dbraw/zinc/92/89/77/562928977.db2.gz QHLHBNNTEUEFBY-AWEZNQCLSA-N 0 0 448.431 4.411 50 5 aggregator IIBARN Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000008682553 562961744 /nfs/dbraw/zinc/96/17/44/562961744.db2.gz PKWNLCLLRDAVIJ-UHFFFAOYSA-N 0 0 430.896 4.034 50 5 IIBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O ZINC000001064485 568655479 /nfs/dbraw/zinc/65/54/79/568655479.db2.gz LZHOFAUQOSKNQD-UHFFFAOYSA-N 0 0 435.823 4.102 50 5 IIBARN Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001143497 568661050 /nfs/dbraw/zinc/66/10/50/568661050.db2.gz PZTHZEANRMJHPQ-UHFFFAOYSA-N 0 0 438.296 4.428 50 5 IIBARN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001128740 568661249 /nfs/dbraw/zinc/66/12/49/568661249.db2.gz NIOGNXNILWRCLZ-UHFFFAOYSA-N 0 0 437.905 4.065 50 5 IIBARN CCc1ccccc1N1C(=O)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000001136392 568661776 /nfs/dbraw/zinc/66/17/76/568661776.db2.gz NEDMCKZAXCUAPW-UHFFFAOYSA-N 0 0 430.416 4.315 50 5 IIBARN O=C(Oc1cccc(/C=C2/N=C(c3cccc(F)c3)OC2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000001139347 568662110 /nfs/dbraw/zinc/66/21/10/568662110.db2.gz AIWVBMRRHWKWSW-RGVLZGJSSA-N 0 0 432.363 4.298 50 5 IIBARN CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])c1 ZINC000015166408 568731799 /nfs/dbraw/zinc/73/17/99/568731799.db2.gz FQPBEZAOTFAANB-GJZGRUSLSA-N 0 0 447.513 4.012 50 5 IIBARN COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001172131 568732311 /nfs/dbraw/zinc/73/23/11/568732311.db2.gz CIEDNFNWISVFAR-UHFFFAOYSA-N 0 0 444.694 4.146 50 5 IIBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001182478 568735996 /nfs/dbraw/zinc/73/59/96/568735996.db2.gz NMJPOTRDGRTPFG-UHFFFAOYSA-N 0 0 440.452 4.216 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000006142478 568845218 /nfs/dbraw/zinc/84/52/18/568845218.db2.gz OCOMGUVWMJYQJY-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000016038071 568868373 /nfs/dbraw/zinc/86/83/73/568868373.db2.gz BXQZNEAZIRJQPO-OLKYXYMISA-N 0 0 427.460 4.080 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016134019 568871406 /nfs/dbraw/zinc/87/14/06/568871406.db2.gz LEEWAGAMSISGKO-HGSJELCMSA-N 0 0 435.480 4.394 50 5 IIBARN CCn1c2cc(Br)c(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2n(CC)c1=O ZINC000016426199 568896711 /nfs/dbraw/zinc/89/67/11/568896711.db2.gz CQUCWPPKUSWBHI-UHFFFAOYSA-N 0 0 447.289 4.074 50 5 IIBARN CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000001875338 568917326 /nfs/dbraw/zinc/91/73/26/568917326.db2.gz HYVWAOZWEDYSFN-GOSISDBHSA-N 0 0 448.460 4.173 50 5 IIBARN O=C(Cn1cnc2scc(-c3ccc([N+](=O)[O-])cc3)c2c1=O)N1CCCc2ccccc21 ZINC000001971001 568923998 /nfs/dbraw/zinc/92/39/98/568923998.db2.gz OMOJPAOJRWAINX-UHFFFAOYSA-N 0 0 446.488 4.013 50 5 IIBARN CSc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1[N+](=O)[O-] ZINC000089496597 568927027 /nfs/dbraw/zinc/92/70/27/568927027.db2.gz OGAIIPSPOOJIMV-UHFFFAOYSA-N 0 0 449.554 4.134 50 5 IIBARN O=C(NCc1ccc2c(c1)OCO2)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O ZINC000008877857 568927332 /nfs/dbraw/zinc/92/73/32/568927332.db2.gz KJVBBTARWAXPHV-UHFFFAOYSA-N 0 0 447.450 4.251 50 5 biogenic IIBARN CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000006878400 569096262 /nfs/dbraw/zinc/09/62/62/569096262.db2.gz BEVSPTTXQVAGGB-UHFFFAOYSA-N 0 0 447.904 4.266 50 5 IIBARN COc1ccc(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000006924664 569109979 /nfs/dbraw/zinc/10/99/79/569109979.db2.gz IMAVAHAAIZUTFH-UHFFFAOYSA-N 0 0 429.436 4.168 50 5 IIBARN COc1ccc(CN(C)C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1F ZINC000009909720 569150352 /nfs/dbraw/zinc/15/03/52/569150352.db2.gz XCRKOLDLVGUUKD-UHFFFAOYSA-N 0 0 444.385 4.015 50 5 IIBARN COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(CSc2ccc(C)cc2)cc1=O ZINC000010255077 569153935 /nfs/dbraw/zinc/15/39/35/569153935.db2.gz KRMJKBORSVXSDW-UHFFFAOYSA-N 0 0 439.493 4.005 50 5 IIBARN COP(=O)(OC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccc(F)cc1 ZINC000016753679 569161218 /nfs/dbraw/zinc/16/12/18/569161218.db2.gz UPLWPXDBSHTNQC-UHFFFAOYSA-N 0 0 435.348 4.036 50 5 IIBARN COc1cccc(-c2nn(Cn3nc([N+](=O)[O-])cc3C)c(-c3cccc(OC)c3)c2C)c1 ZINC000017098391 569173392 /nfs/dbraw/zinc/17/33/92/569173392.db2.gz QQEBOACOMWUVPK-UHFFFAOYSA-N 0 0 433.468 4.462 50 5 IIBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(CC(C)C)c3=O)cc1 ZINC000002251360 569214089 /nfs/dbraw/zinc/21/40/89/569214089.db2.gz UACQRNPEASOSNC-UHFFFAOYSA-N 0 0 427.508 4.316 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2ncn1Cc1ccccc1Cl ZINC000002246484 569214396 /nfs/dbraw/zinc/21/43/96/569214396.db2.gz JFHYACZARHBIGK-MRXNPFEDSA-N 0 0 445.910 4.175 50 5 IIBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c(=O)n1C1CCCC1 ZINC000002252893 569215003 /nfs/dbraw/zinc/21/50/03/569215003.db2.gz KJSDYHDGQPTGOA-UHFFFAOYSA-N 0 0 439.475 4.436 50 5 IIBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000027522049 569247080 /nfs/dbraw/zinc/24/70/80/569247080.db2.gz QKCXPTJSZTZXPR-BKUYFWCQSA-N 0 0 446.419 4.221 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2ccc(N3CC[C@H](OC(C)(C)C)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000253426909 569267393 /nfs/dbraw/zinc/26/73/93/569267393.db2.gz BXMOTKNEBYTBSB-KRWDZBQOSA-N 0 0 447.557 4.406 50 5 IIBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000009231886 569294506 /nfs/dbraw/zinc/29/45/06/569294506.db2.gz LBACXXBXPUFCEJ-SNVBAGLBSA-N 0 0 438.665 4.002 50 5 IIBARN Cn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009328985 569295566 /nfs/dbraw/zinc/29/55/66/569295566.db2.gz LRXSIBDVVNLZBE-UHFFFAOYSA-N 0 0 431.905 4.240 50 5 IIBARN Cc1ccc(C)c(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009499943 569296964 /nfs/dbraw/zinc/29/69/64/569296964.db2.gz KYDQSPHJVUWNMK-UHFFFAOYSA-N 0 0 429.432 4.112 50 5 IIBARN Cc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 ZINC000009704508 569297844 /nfs/dbraw/zinc/29/78/44/569297844.db2.gz GKMRVJKCNYKFSW-HNNXBMFYSA-N 0 0 425.388 4.364 50 5 IIBARN COc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)CC[C@H](C)C5)cc1 ZINC000002398848 569298659 /nfs/dbraw/zinc/29/86/59/569298659.db2.gz XHCUUZCAPNCJMQ-LBPRGKRZSA-N 0 0 436.566 4.412 50 5 IIBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccccc2F)cc1 ZINC000002442725 569304270 /nfs/dbraw/zinc/30/42/70/569304270.db2.gz BENBEYVMDPMTIJ-UHFFFAOYSA-N 0 0 441.462 4.111 50 5 IIBARN COC(=O)c1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc([N+](=O)[O-])c1 ZINC000012972317 569305398 /nfs/dbraw/zinc/30/53/98/569305398.db2.gz UFCHUIKKLBTYKL-UHFFFAOYSA-N 0 0 425.466 4.011 50 5 IIBARN CCOc1cc(C(=O)OCc2cc(=O)oc3cc(CC)ccc23)c([N+](=O)[O-])cc1OC ZINC000019473258 569320105 /nfs/dbraw/zinc/32/01/05/569320105.db2.gz JXHRWBWUJXNHCN-UHFFFAOYSA-N 0 0 427.409 4.028 50 5 IIBARN O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCC[C@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000078970054 569320948 /nfs/dbraw/zinc/32/09/48/569320948.db2.gz AVYUXWLJBFZLIZ-KKSFZXQISA-N 0 0 442.903 4.215 50 5 IIBARN COc1cccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3cccc(OC)c3)c2Cl)c1 ZINC000019630667 569324065 /nfs/dbraw/zinc/32/40/65/569324065.db2.gz GWSSILMHFODZIQ-UHFFFAOYSA-N 0 0 439.859 4.498 50 5 IIBARN O=[N+]([O-])c1cc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)ccc1Cl ZINC000079107288 569325939 /nfs/dbraw/zinc/32/59/39/569325939.db2.gz WZIVIWIPHWADJZ-UHFFFAOYSA-N 0 0 427.935 4.110 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000019894048 569331655 /nfs/dbraw/zinc/33/16/55/569331655.db2.gz SFAAYKBWKKRSHO-UHFFFAOYSA-N 0 0 433.795 4.402 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2ccc(C(=O)c3ccccc3)cc12 ZINC000019912750 569331920 /nfs/dbraw/zinc/33/19/20/569331920.db2.gz PVUPJUHBZVRWMS-UHFFFAOYSA-N 0 0 442.427 4.486 50 5 IIBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(C)c1Oc1ccccc1[N+](=O)[O-] ZINC000096203710 569386364 /nfs/dbraw/zinc/38/63/64/569386364.db2.gz RHHWNSZOPFNRSL-UHFFFAOYSA-N 0 0 434.374 4.378 50 5 IIBARN CC[C@@H](C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000096293182 569391454 /nfs/dbraw/zinc/39/14/54/569391454.db2.gz RSZBCOLAHZQNJG-BFUOFWGJSA-N 0 0 440.456 4.179 50 5 IIBARN COc1cc2c(cc1NC(=O)COc1ncnc3cc([N+](=O)[O-])ccc31)oc1ccccc12 ZINC000002657358 569415603 /nfs/dbraw/zinc/41/56/03/569415603.db2.gz PUKAVCFWTBGMFW-UHFFFAOYSA-N 0 0 444.403 4.464 50 5 IIBARN CCc1c(-c2cccc(OC)c2)nn(Cn2ccc([N+](=O)[O-])n2)c1-c1cccc(OC)c1 ZINC000002733427 569419675 /nfs/dbraw/zinc/41/96/75/569419675.db2.gz JHKYSTHCXORJNC-UHFFFAOYSA-N 0 0 433.468 4.407 50 5 IIBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(Cn5nc([N+](=O)[O-])cc5C)nc4c23)C1 ZINC000002799748 569421821 /nfs/dbraw/zinc/42/18/21/569421821.db2.gz MEASZEVNPOJFIP-ZDUSSCGKSA-N 0 0 439.545 4.342 50 5 IIBARN Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cccc1[N+](=O)[O-] ZINC000002847914 569423370 /nfs/dbraw/zinc/42/33/70/569423370.db2.gz AUUFLQDEIOFWJK-UHFFFAOYSA-N 0 0 433.449 4.233 50 5 IIBARN CCOC(=O)c1c2c(sc1NC(=O)c1cc3cc([N+](=O)[O-])ccc3oc1=O)CCCC2 ZINC000002865596 569423579 /nfs/dbraw/zinc/42/35/79/569423579.db2.gz ILPYUXWBTBMOBH-UHFFFAOYSA-N 0 0 442.449 4.071 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000002860286 569423740 /nfs/dbraw/zinc/42/37/40/569423740.db2.gz CZOPLGWHCRTSSA-HXUWFJFHSA-N 0 0 438.484 4.459 50 5 IIBARN Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000002886206 569424094 /nfs/dbraw/zinc/42/40/94/569424094.db2.gz BXGNYIMMRLMTNT-UHFFFAOYSA-N 0 0 448.886 4.173 50 5 IIBARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(F)cc(F)cc1Br ZINC000002891002 569424330 /nfs/dbraw/zinc/42/43/30/569424330.db2.gz HBBWMOJVOFRWLF-UHFFFAOYSA-N 0 0 437.628 4.213 50 5 IIBARN Cc1ccc(C)c(N2CCN(C(=O)c3cccn4c(=O)c5ccc(Cl)cc5nc34)CC2)c1 ZINC000002957289 569432474 /nfs/dbraw/zinc/43/24/74/569432474.db2.gz OXNURVSCLQLFCF-UHFFFAOYSA-N 0 0 446.938 4.080 50 5 IIBARN CCCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc([N+](=O)[O-])cc1 ZINC000002980130 569433695 /nfs/dbraw/zinc/43/36/95/569433695.db2.gz AMLCIYMNAJEWFO-HXUWFJFHSA-N 0 0 428.485 4.307 50 5 IIBARN O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)cc1 ZINC000003065949 569439554 /nfs/dbraw/zinc/43/95/54/569439554.db2.gz SYMMAGJCMGFVNI-IBGZPJMESA-N 0 0 447.310 4.425 50 5 IIBARN O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)cc1 ZINC000003065951 569439579 /nfs/dbraw/zinc/43/95/79/569439579.db2.gz SYMMAGJCMGFVNI-LJQANCHMSA-N 0 0 447.310 4.425 50 5 IIBARN CC(C)=CC(=O)Nc1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])c(C)c3)o2)s1 ZINC000003138579 569440702 /nfs/dbraw/zinc/44/07/02/569440702.db2.gz GZUNLABFEIOTGR-UHFFFAOYSA-N 0 0 432.487 4.002 50 5 IIBARN COc1ccc2c(c1)sc(C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c2Cl ZINC000003260885 569443254 /nfs/dbraw/zinc/44/32/54/569443254.db2.gz ZILJMSWYFDVYDJ-UHFFFAOYSA-N 0 0 438.820 4.406 50 5 IIBARN CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000003308259 569445270 /nfs/dbraw/zinc/44/52/70/569445270.db2.gz BCJRSJJRHFJVTB-CHWSQXEVSA-N 0 0 432.498 4.364 50 5 IIBARN COc1cc(C(=O)OCCCC(=O)Nc2c(C)cc(C)cc2C)c([N+](=O)[O-])cc1OC ZINC000003352493 569447490 /nfs/dbraw/zinc/44/74/90/569447490.db2.gz LJCVDUNKHILJNK-UHFFFAOYSA-N 0 0 430.457 4.113 50 5 IIBARN O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000058159408 569448846 /nfs/dbraw/zinc/44/88/46/569448846.db2.gz UKDPTGBNDVSLAZ-UHFFFAOYSA-N 0 0 442.825 4.028 50 5 IIBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2nc(-c3ccncc3)cs2)CC1 ZINC000058245697 569451510 /nfs/dbraw/zinc/45/15/10/569451510.db2.gz XTAWJSOMNZZPAX-UHFFFAOYSA-N 0 0 437.525 4.280 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(I)cc([N+](=O)[O-])c1 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IIBARN CCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCCC ZINC000038791427 717126161 /nfs/dbraw/zinc/12/61/61/717126161.db2.gz IQYIEYGHUQSRSF-HXUWFJFHSA-O 0 0 426.555 4.389 50 5 IIBARN O=C(c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)N1CCCc2ccccc21 ZINC000002763367 132256893 /nfs/dbraw/zinc/25/68/93/132256893.db2.gz QSEYULBELMJUAO-UHFFFAOYSA-N 0 0 441.285 4.195 50 5 IIBARN Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c(C)c1[N+](=O)[O-] ZINC000003433294 132265397 /nfs/dbraw/zinc/26/53/97/132265397.db2.gz NKJHBBCEJOOQKM-UHFFFAOYSA-N 0 0 425.411 4.056 50 5 IIBARN C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000008739352 132292470 /nfs/dbraw/zinc/29/24/70/132292470.db2.gz VRCYDUOMVDJYEI-CYBMUJFWSA-N 0 0 442.541 4.123 50 5 IIBARN Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000008781115 132294454 /nfs/dbraw/zinc/29/44/54/132294454.db2.gz OWXBJAPOSQSWAO-UHFFFAOYSA-N 0 0 426.860 4.174 50 5 in-vivo IIBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000008816329 132294866 /nfs/dbraw/zinc/29/48/66/132294866.db2.gz BTZSRHFURXNHML-UHFFFAOYSA-N 0 0 436.846 4.063 50 5 IIBARN O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009087008 132302174 /nfs/dbraw/zinc/30/21/74/132302174.db2.gz OGHZRKSGIUMXFP-UHFFFAOYSA-N 0 0 434.477 4.447 50 5 IIBARN Cc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1F ZINC000010273476 132335379 /nfs/dbraw/zinc/33/53/79/132335379.db2.gz XQUBWVMYUJJAOE-UHFFFAOYSA-N 0 0 441.440 4.378 50 5 IIBARN O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000013153045 132346059 /nfs/dbraw/zinc/34/60/59/132346059.db2.gz GUPLZWIVRCRWRD-UHFFFAOYSA-N 0 0 444.919 4.327 50 5 IIBARN CCc1c(-c2ccc(OC)cc2)nn(Cn2cc([N+](=O)[O-])cn2)c1-c1ccc(OC)cc1 ZINC000017098389 517838746 /nfs/dbraw/zinc/83/87/46/517838746.db2.gz JZWHXMPKEVVXTI-UHFFFAOYSA-N 0 0 433.468 4.407 50 5 IIBARN CC(=O)N1N=C(c2nc3nc(C)cc(C)n3n2)O[C@@H]1c1c2ccccc2cc2ccccc21 ZINC000021091441 519638338 /nfs/dbraw/zinc/63/83/38/519638338.db2.gz UZEZXABOOMSHDP-XMMPIXPASA-N 0 0 436.475 4.287 50 5 IIBARN CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc1 ZINC000012442205 520810384 /nfs/dbraw/zinc/81/03/84/520810384.db2.gz QBDLEHFPQBTFEA-UHFFFAOYSA-N 0 0 439.453 4.456 50 5 IIBARN CCOC(=O)[C@H]([C@@H](C)CC)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020678144 521273052 /nfs/dbraw/zinc/27/30/52/521273052.db2.gz HLDSUUOWHLSNEX-UWJYYQICSA-N 0 0 448.541 4.072 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(I)ccc1Cl ZINC000015821936 522982547 /nfs/dbraw/zinc/98/25/47/522982547.db2.gz BJAVASNZHDFJHV-UHFFFAOYSA-N 0 0 432.601 4.114 50 5 IIBARN CCc1c(C)nc(-c2ccc(C)cc2)nc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000035889983 523707220 /nfs/dbraw/zinc/70/72/20/523707220.db2.gz KLJGXVXKCSSPDR-UHFFFAOYSA-N 0 0 445.523 4.193 50 5 IIBARN COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000035845028 523723858 /nfs/dbraw/zinc/72/38/58/523723858.db2.gz OSQIDRGLWREUFQ-NRFANRHFSA-N 0 0 444.447 4.367 50 5 IIBARN COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000014668209 523925906 /nfs/dbraw/zinc/92/59/06/523925906.db2.gz OEKLWNIODZQYHV-UHFFFAOYSA-N 0 0 440.477 4.008 50 5 IIBARN C[C@H]1CCCN(c2ccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)cc2[N+](=O)[O-])C1 ZINC000012797505 524106726 /nfs/dbraw/zinc/10/67/26/524106726.db2.gz SSMAGHZFPFKJCA-AWEZNQCLSA-N 0 0 438.436 4.000 50 5 IIBARN COc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c([N+](=O)[O-])c1 ZINC000008741846 524524179 /nfs/dbraw/zinc/52/41/79/524524179.db2.gz QYBMHOHOBFFIIK-OAHLLOKOSA-N 0 0 441.387 4.064 50 5 IIBARN Cc1cc(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)c([N+](=O)[O-])cc1C ZINC000012533986 525151214 /nfs/dbraw/zinc/15/12/14/525151214.db2.gz FMKDCCKFVMCMRU-UHFFFAOYSA-N 0 0 432.480 4.192 50 5 IIBARN COc1cccc(-n2cc(CNc3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])nn2)c1 ZINC000058182590 525751993 /nfs/dbraw/zinc/75/19/93/525751993.db2.gz INUJVTPBYCNJCS-UHFFFAOYSA-N 0 0 429.436 4.027 50 5 IIBARN Cc1ccc2nc(NC(=O)C34C[C@H]5C[C@@H](C3)CC(n3cnc([N+](=O)[O-])n3)(C5)C4)sc2c1 ZINC000017136231 526253112 /nfs/dbraw/zinc/25/31/12/526253112.db2.gz PGQBAXISTLVJQF-ZXPDZVFASA-N 0 0 438.513 4.039 50 5 IIBARN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000018017395 526652026 /nfs/dbraw/zinc/65/20/26/526652026.db2.gz HAGKYBLGGYNCRW-UHFFFAOYSA-N 0 0 425.872 4.466 50 5 IIBARN O=C(c1ccc(Oc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000020663964 526709502 /nfs/dbraw/zinc/70/95/02/526709502.db2.gz CPQGAHDRUAHTOS-UHFFFAOYSA-N 0 0 448.435 4.258 50 5 IIBARN Cc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2c(=O)n1-c1ccc(F)cc1 ZINC000022499444 527146621 /nfs/dbraw/zinc/14/66/21/527146621.db2.gz DFHZLHOWJACQPW-UHFFFAOYSA-N 0 0 432.411 4.302 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](NCc1ccco1)c1ccccc1 ZINC000012549462 527261255 /nfs/dbraw/zinc/26/12/55/527261255.db2.gz AOCNSPCSVWTOBJ-SFHVURJKSA-N 0 0 430.258 4.420 50 5 IIBARN O=[N+]([O-])c1cn(C23CC4CC(CC(C4)C2)C3)nc1-c1nnn(C23CC4CC(CC(C4)C2)C3)n1 ZINC000020602152 527408616 /nfs/dbraw/zinc/40/86/16/527408616.db2.gz OTQZJZWQQGQYDM-UHFFFAOYSA-N 0 0 449.559 4.295 50 5 IIBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000002411137 555776777 /nfs/dbraw/zinc/77/67/77/555776777.db2.gz PCQRFWWYOLXKHU-AWEZNQCLSA-N 0 0 429.480 4.272 50 5 IIBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000002448960 555781133 /nfs/dbraw/zinc/78/11/33/555781133.db2.gz PTQGKFJJJVTUFF-UHFFFAOYSA-N 0 0 429.480 4.019 50 5 IIBARN Cc1cc2nccc(-c3ccc([N+](=O)[O-])c(CS(=O)(=O)c4ccc(Cl)cc4)c3)n2n1 ZINC000008762465 556211237 /nfs/dbraw/zinc/21/12/37/556211237.db2.gz RNLJUFGJLNMXJO-UHFFFAOYSA-N 0 0 442.884 4.240 50 5 IIBARN CC(C)[C@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc2c(c1)OCCO2 ZINC000014729757 556436370 /nfs/dbraw/zinc/43/63/70/556436370.db2.gz NBKVBDGQLBLRAR-SANMLTNESA-N 0 0 442.515 4.439 50 5 IIBARN O=C(CCNc1ccccc1[N+](=O)[O-])NCCSc1ncc(C(F)(F)F)cc1Cl ZINC000032891672 556519582 /nfs/dbraw/zinc/51/95/82/556519582.db2.gz ZQVFUOVZDICJKP-UHFFFAOYSA-N 0 0 448.854 4.373 50 5 IIBARN Cc1ccc(C(=O)N2CCN=C2SCc2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000011757687 556651749 /nfs/dbraw/zinc/65/17/49/556651749.db2.gz MXKBDWSNWUPGHS-UHFFFAOYSA-N 0 0 434.315 4.411 50 5 IIBARN Cc1onc(C(=O)Nc2ccn(Cc3ccccc3C)n2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641154 556705130 /nfs/dbraw/zinc/70/51/30/556705130.db2.gz SAGOEOJCRDGGNA-UHFFFAOYSA-N 0 0 447.451 4.276 50 5 IIBARN CC[C@H](C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000097953867 556850138 /nfs/dbraw/zinc/85/01/38/556850138.db2.gz WFNPFBQJWPOMQP-AWEZNQCLSA-N 0 0 439.428 4.036 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732325 556980773 /nfs/dbraw/zinc/98/07/73/556980773.db2.gz KREHSFWSVJADLV-LQNXUBFPSA-N 0 0 433.489 4.032 50 5 IIBARN O=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1 ZINC000002468333 557115960 /nfs/dbraw/zinc/11/59/60/557115960.db2.gz MGHKCTSFPSVXMT-UHFFFAOYSA-N 0 0 433.287 4.274 50 5 IIBARN O=C1OC(c2ccc(I)cc2)=N/C1=C/C=C/c1ccccc1[N+](=O)[O-] ZINC000033336438 557118893 /nfs/dbraw/zinc/11/88/93/557118893.db2.gz IXVGEOJRKFVYBP-PVZSTHCMSA-N 0 0 446.200 4.100 50 5 IIBARN Cc1cccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1C ZINC000000679868 557132543 /nfs/dbraw/zinc/13/25/43/557132543.db2.gz IWOJTBFVQWMRDD-UHFFFAOYSA-N 0 0 429.274 4.471 50 5 IIBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1 ZINC000000706028 557138330 /nfs/dbraw/zinc/13/83/30/557138330.db2.gz XLYODYIFECUFGB-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN Cc1ccc(C)c(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 ZINC000000728181 557151104 /nfs/dbraw/zinc/15/11/04/557151104.db2.gz GPACRGIHTRACED-JOCHJYFZSA-N 0 0 443.459 4.058 50 5 IIBARN CC(=O)n1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c(-c2ccccc2)n1 ZINC000000726045 557154670 /nfs/dbraw/zinc/15/46/70/557154670.db2.gz SBMAFTKNHUYVAK-NVMNQCDNSA-N 0 0 436.811 4.116 50 5 IIBARN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1)N(Cc1ccco1)Cc1ccccc1 ZINC000000740972 557167170 /nfs/dbraw/zinc/16/71/70/557167170.db2.gz USXVETWUKYZFTC-UHFFFAOYSA-N 0 0 433.464 4.021 50 5 IIBARN CC(C)CN(CC(=O)Nc1nc(-c2ccccc2)cs1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000000740847 557167176 /nfs/dbraw/zinc/16/71/76/557167176.db2.gz GMHBDVLCJFIQJO-UHFFFAOYSA-N 0 0 438.509 4.455 50 5 IIBARN O=C(Nc1ccc(N2CCCC2)c(C(=O)N2CCCC2)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000000742116 557167648 /nfs/dbraw/zinc/16/76/48/557167648.db2.gz YXVBQAUCFWLAND-UHFFFAOYSA-N 0 0 442.903 4.337 50 5 IIBARN CCCn1c(=O)c2ccc(Cl)cc2nc1S[C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003370439 557168000 /nfs/dbraw/zinc/16/80/00/557168000.db2.gz YTTVSAIRCOAJJB-LBPRGKRZSA-N 0 0 446.916 4.487 50 5 IIBARN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4cccc(Cl)c4)c(O)c23)cc1 ZINC000100867764 557195081 /nfs/dbraw/zinc/19/50/81/557195081.db2.gz NHDGFTKGJFLBOM-CTNGQTDRSA-N 0 0 446.850 4.031 50 5 IIBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)no1 ZINC000044086081 557209852 /nfs/dbraw/zinc/20/98/52/557209852.db2.gz UUZJXFBEKUYIIF-UHFFFAOYSA-N 0 0 435.465 4.475 50 5 IIBARN O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000024925948 557231177 /nfs/dbraw/zinc/23/11/77/557231177.db2.gz XFLPMGMZJSLSTQ-UHFFFAOYSA-N 0 0 443.463 4.023 50 5 IIBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000018069353 557234970 /nfs/dbraw/zinc/23/49/70/557234970.db2.gz ZLAMWOTWAMBKOV-QZTJIDSGSA-N 0 0 425.872 4.358 50 5 aggregator IIBARN COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)o2)cc1 ZINC000018188726 557246312 /nfs/dbraw/zinc/24/63/12/557246312.db2.gz UPNLLVGXSABCLX-AWEZNQCLSA-N 0 0 438.440 4.172 50 5 IIBARN O=C(Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000000830453 557290089 /nfs/dbraw/zinc/29/00/89/557290089.db2.gz JQYKHDNIJZYZPR-UHFFFAOYSA-N 0 0 430.214 4.455 50 5 IIBARN Cc1[nH]c2ccccc2c1C(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000023823855 557375951 /nfs/dbraw/zinc/37/59/51/557375951.db2.gz VHZMCDBSIMLXID-UHFFFAOYSA-N 0 0 446.429 4.408 50 5 IIBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCc4cccc(F)c4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000102785022 557388212 /nfs/dbraw/zinc/38/82/12/557388212.db2.gz APFYGMHZPHGWLZ-MDASCCDHSA-N 0 0 425.460 4.314 50 5 IIBARN CCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000103069824 557418065 /nfs/dbraw/zinc/41/80/65/557418065.db2.gz JASSJIGFJWPFSO-UHFFFAOYSA-N 0 0 439.428 4.038 50 5 IIBARN Cc1cccc(-c2noc(CCN(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000107391805 557535789 /nfs/dbraw/zinc/53/57/89/557535789.db2.gz GXCGQIOBCGEGNP-UHFFFAOYSA-N 0 0 432.436 4.431 50 5 IIBARN C[C@@H](OC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cn1 ZINC000108861366 557543773 /nfs/dbraw/zinc/54/37/73/557543773.db2.gz INAGEUWIOFNMRN-UONOGXRCSA-N 0 0 446.891 4.064 50 5 IIBARN O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000000868190 557840196 /nfs/dbraw/zinc/84/01/96/557840196.db2.gz BTHWZZOVOSUDBB-UHFFFAOYSA-N 0 0 427.416 4.487 50 5 aggregator IIBARN O=C(Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cccs1 ZINC000002301928 562926864 /nfs/dbraw/zinc/92/68/64/562926864.db2.gz SOXJUECKHXADKN-UHFFFAOYSA-N 0 0 426.479 4.035 50 5 IIBARN Cc1ccc(Cn2c(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc3cccnc32)cc1 ZINC000008600501 562955113 /nfs/dbraw/zinc/95/51/13/562955113.db2.gz XVSWOZVEFAQKSE-UHFFFAOYSA-N 0 0 435.871 4.280 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000008680272 562961495 /nfs/dbraw/zinc/96/14/95/562961495.db2.gz VISMZGCRWFLWBH-ZHZULCJRSA-N 0 0 438.440 4.179 50 5 IIBARN CCOc1cc(CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1OC(F)F ZINC000025147282 568639024 /nfs/dbraw/zinc/63/90/24/568639024.db2.gz OGHDGHVPFUPSFF-UHFFFAOYSA-N 0 0 449.454 4.467 50 5 IIBARN O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000000978570 568647449 /nfs/dbraw/zinc/64/74/49/568647449.db2.gz VUAKFSQJMALFIR-UHFFFAOYSA-N 0 0 431.477 4.272 50 5 IIBARN COc1cccc([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)c1OC ZINC000000984675 568648852 /nfs/dbraw/zinc/64/88/52/568648852.db2.gz DKFBVULVTSEQGF-FCHUYYIVSA-N 0 0 449.415 4.422 50 5 IIBARN O=C(NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001050519 568654529 /nfs/dbraw/zinc/65/45/29/568654529.db2.gz CKGUCBXCKTUOMF-UHFFFAOYSA-N 0 0 438.050 4.473 50 5 IIBARN Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1 ZINC000025388318 568655388 /nfs/dbraw/zinc/65/53/88/568655388.db2.gz VIZYWWNHWOUEDA-UHFFFAOYSA-N 0 0 440.500 4.057 50 5 IIBARN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)cc1 ZINC000001113632 568659498 /nfs/dbraw/zinc/65/94/98/568659498.db2.gz UJTLQYLHHYRPCE-UHFFFAOYSA-N 0 0 425.466 4.265 50 5 IIBARN O=C(Nc1cccc2cccnc21)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001135866 568661872 /nfs/dbraw/zinc/66/18/72/568661872.db2.gz IHNAZYQKNXQERW-UHFFFAOYSA-N 0 0 433.445 4.228 50 5 IIBARN Cc1ccc(CN(c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)S(C)(=O)=O)cc1 ZINC000001150176 568662384 /nfs/dbraw/zinc/66/23/84/568662384.db2.gz MVDJIXNAFJDELX-UHFFFAOYSA-N 0 0 439.493 4.122 50 5 IIBARN Cc1ccc(NC(=O)COc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1[N+](=O)[O-] ZINC000001159643 568662839 /nfs/dbraw/zinc/66/28/39/568662839.db2.gz LBFCAZHRRLQEEU-KRWDZBQOSA-N 0 0 433.464 4.412 50 5 IIBARN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000001166508 568664727 /nfs/dbraw/zinc/66/47/27/568664727.db2.gz PWACWLMAKFXLHD-MDWZMJQESA-N 0 0 437.477 4.356 50 5 IIBARN CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000025559651 568735535 /nfs/dbraw/zinc/73/55/35/568735535.db2.gz GDTVXDOCXGEJAZ-ZDUSSCGKSA-N 0 0 441.768 4.274 50 5 IIBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CSc1nncn1-c1cccc(Cl)c1 ZINC000025575383 568736174 /nfs/dbraw/zinc/73/61/74/568736174.db2.gz NMRPJOUYDVHSSF-CYBMUJFWSA-N 0 0 431.905 4.141 50 5 IIBARN COc1ccc(N2C(=O)[C@H]3CS[C@H](c4cccc([N+](=O)[O-])c4)N3C2=S)cc1Cl ZINC000001424295 568793589 /nfs/dbraw/zinc/79/35/89/568793589.db2.gz GMWVSWWJFFQDKK-RHSMWYFYSA-N 0 0 435.914 4.005 50 5 IIBARN Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br ZINC000001440313 568806790 /nfs/dbraw/zinc/80/67/90/568806790.db2.gz SMDDJTSKZBBJFC-UHFFFAOYSA-N 0 0 433.287 4.128 50 5 IIBARN Cc1ccc(OS(=O)(=O)c2c(Cl)sc(Cl)c2Br)c([N+](=O)[O-])n1 ZINC000006059089 568819680 /nfs/dbraw/zinc/81/96/80/568819680.db2.gz ASCXMCGIHLFKKF-UHFFFAOYSA-N 0 0 448.103 4.197 50 5 IIBARN COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1 ZINC000015830100 568841143 /nfs/dbraw/zinc/84/11/43/568841143.db2.gz HWYLWWYPZFTVIX-FQEVSTJZSA-N 0 0 439.512 4.192 50 5 IIBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2C(F)(F)F)NC(=S)N1 ZINC000016043789 568868568 /nfs/dbraw/zinc/86/85/68/568868568.db2.gz KSWZHGOLGUFOMJ-MRXNPFEDSA-N 0 0 436.415 4.045 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016134016 568871403 /nfs/dbraw/zinc/87/14/03/568871403.db2.gz LEEWAGAMSISGKO-VDMOOAJFSA-N 0 0 435.480 4.394 50 5 IIBARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000006232812 568880546 /nfs/dbraw/zinc/88/05/46/568880546.db2.gz FJFOMXZIHIXXFR-VUUXHMSQSA-N 0 0 440.455 4.174 50 5 IIBARN O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2C2CCCCC2)nc1NC1CC1 ZINC000026699144 568907974 /nfs/dbraw/zinc/90/79/74/568907974.db2.gz QKUDFPAHSNGWBG-UHFFFAOYSA-N 0 0 427.490 4.467 50 5 IIBARN CCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 ZINC000001830720 568916066 /nfs/dbraw/zinc/91/60/66/568916066.db2.gz SUSVDPZAASCIHN-QNGOZBTKSA-N 0 0 433.464 4.460 50 5 IIBARN COc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000035793911 568923027 /nfs/dbraw/zinc/92/30/27/568923027.db2.gz PWCGLXCTGMLPBK-UHFFFAOYSA-N 0 0 433.399 4.243 50 5 IIBARN COc1ccc(N(Cc2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247058 568981478 /nfs/dbraw/zinc/98/14/78/568981478.db2.gz OHNOWXXMQCFEOE-UHFFFAOYSA-N 0 0 442.493 4.316 50 5 IIBARN COc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n[nH]2)cc1 ZINC000009882961 569149881 /nfs/dbraw/zinc/14/98/81/569149881.db2.gz QAHGNIAHQPNIHV-JTQLQIEISA-N 0 0 433.877 4.161 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1 ZINC000013322861 569155089 /nfs/dbraw/zinc/15/50/89/569155089.db2.gz XPDVZDQWISMZRP-UHFFFAOYSA-N 0 0 426.517 4.251 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 ZINC000016943795 569166708 /nfs/dbraw/zinc/16/67/08/569166708.db2.gz CJXKGAKWCUXQGB-MRXNPFEDSA-N 0 0 433.726 4.066 50 5 IIBARN COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1OC ZINC000016991944 569169653 /nfs/dbraw/zinc/16/96/53/569169653.db2.gz MRLCUEVEWFJJEP-UHFFFAOYSA-N 0 0 427.482 4.016 50 5 IIBARN CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1 ZINC000002073910 569170965 /nfs/dbraw/zinc/17/09/65/569170965.db2.gz NBDIRUODVIQPFP-GOSISDBHSA-N 0 0 425.470 4.461 50 5 IIBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C ZINC000007614266 569192654 /nfs/dbraw/zinc/19/26/54/569192654.db2.gz ULOIMQMMQMGKSF-SFHVURJKSA-N 0 0 425.485 4.149 50 5 IIBARN CC(C)(C)CC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399530 569194567 /nfs/dbraw/zinc/19/45/67/569194567.db2.gz HLBXSBOXVYKVFD-UHFFFAOYSA-N 0 0 441.557 4.051 50 5 IIBARN COc1cc([C@H]2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000037523896 569198734 /nfs/dbraw/zinc/19/87/34/569198734.db2.gz DOOAWNWTRBELII-QHCPKHFHSA-N 0 0 437.496 4.417 50 5 IIBARN COc1ccccc1-c1c(=O)c2ccccc2n(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002229822 569208356 /nfs/dbraw/zinc/20/83/56/569208356.db2.gz PMYCVFLSMUBSJH-UHFFFAOYSA-N 0 0 429.432 4.375 50 5 IIBARN COc1ccc(-c2ccc(C=c3sc4nc5c(cc(C)cc5C)n4c3=O)o2)c([N+](=O)[O-])c1 ZINC000252672711 569210189 /nfs/dbraw/zinc/21/01/89/569210189.db2.gz QIXKGGBHHMQRSJ-UHFFFAOYSA-N 0 0 447.472 4.251 50 5 IIBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(CC(C)C)c3=O)cc1 ZINC000002253383 569216562 /nfs/dbraw/zinc/21/65/62/569216562.db2.gz PBBZDKWPAKAFRS-UHFFFAOYSA-N 0 0 427.508 4.202 50 5 IIBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1nc(C)n(CC(C)C)c2=O ZINC000002256083 569216905 /nfs/dbraw/zinc/21/69/05/569216905.db2.gz SFHZXCFLBZMDFJ-UHFFFAOYSA-N 0 0 427.508 4.316 50 5 IIBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c1=O ZINC000002298075 569268391 /nfs/dbraw/zinc/26/83/91/569268391.db2.gz VIRZHQVXPJZYNF-UHFFFAOYSA-N 0 0 427.508 4.245 50 5 IIBARN CC[C@H](C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 ZINC000002315162 569272605 /nfs/dbraw/zinc/27/26/05/569272605.db2.gz AVJMGNAPSCQPDX-INIZCTEOSA-N 0 0 431.495 4.016 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3Cl)c2ncn1C[C@H]1CCCO1 ZINC000002376180 569289459 /nfs/dbraw/zinc/28/94/59/569289459.db2.gz JONIASKJXLCOJR-MRXNPFEDSA-N 0 0 445.910 4.175 50 5 IIBARN COc1ccc(S(=O)(=O)Nc2cc3c(oc(C)c3C(C)=O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000008833775 569291095 /nfs/dbraw/zinc/29/10/95/569291095.db2.gz IRRVXXVUTZYZMB-UHFFFAOYSA-N 0 0 438.845 4.315 50 5 IIBARN O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)sc2nc3ccccc3n12 ZINC000009113410 569293869 /nfs/dbraw/zinc/29/38/69/569293869.db2.gz PERFJDOKROCXLS-MTJSOVHGSA-N 0 0 447.447 4.083 50 5 IIBARN COc1ccc(CCN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OC ZINC000009220854 569294459 /nfs/dbraw/zinc/29/44/59/569294459.db2.gz POQTWRSTVILPLJ-UHFFFAOYSA-N 0 0 441.528 4.307 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(C)c2)c1=O ZINC000002408969 569300516 /nfs/dbraw/zinc/30/05/16/569300516.db2.gz PSRDDMGSMQDIOQ-UHFFFAOYSA-N 0 0 427.508 4.327 50 5 IIBARN Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000013051508 569308251 /nfs/dbraw/zinc/30/82/51/569308251.db2.gz IGGJXDPFPFCAQK-UHFFFAOYSA-N 0 0 433.449 4.233 50 5 IIBARN COc1ccccc1CNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-] ZINC000013137213 569311509 /nfs/dbraw/zinc/31/15/09/569311509.db2.gz GAQSKTCEIMCGSO-UHFFFAOYSA-N 0 0 433.530 4.073 50 5 IIBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl ZINC000013401628 569315306 /nfs/dbraw/zinc/31/53/06/569315306.db2.gz VKLOPLATHMBAFE-UHFFFAOYSA-N 0 0 445.884 4.082 50 5 IIBARN O=C(Nc1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000002511878 569316620 /nfs/dbraw/zinc/31/66/20/569316620.db2.gz WURXLNJHMAINBG-UHFFFAOYSA-N 0 0 428.404 4.252 50 5 IIBARN COc1ccc(C)cc1NC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1SCC(C)C ZINC000095448971 569367623 /nfs/dbraw/zinc/36/76/23/569367623.db2.gz PTEMEPUYVOHWHZ-UHFFFAOYSA-N 0 0 431.514 4.028 50 5 IIBARN CC(=O)NCc1ccc(C(=O)O[C@H](c2ccc(Br)cc2)C(C)(C)[N+](=O)[O-])cc1 ZINC000096013370 569380157 /nfs/dbraw/zinc/38/01/57/569380157.db2.gz FBXSJRHNAGFCRA-GOSISDBHSA-N 0 0 449.301 4.039 50 5 IIBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(F)cc1)NCCc1ccccn1 ZINC000096276460 569388483 /nfs/dbraw/zinc/38/84/83/569388483.db2.gz HVARMOKWAPOCCC-HXUWFJFHSA-N 0 0 432.455 4.491 50 5 IIBARN COc1ccc2[nH]cc([C@@H](CC(=O)NCCc3ccccn3)c3ccccc3[N+](=O)[O-])c2c1 ZINC000096276781 569388617 /nfs/dbraw/zinc/38/86/17/569388617.db2.gz DEUSAJAIELHAEJ-FQEVSTJZSA-N 0 0 444.491 4.361 50 5 IIBARN C[C@]1(CNC(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(F)cc2)CCCO1 ZINC000096290620 569390929 /nfs/dbraw/zinc/39/09/29/569390929.db2.gz BVALHHZZIANKMD-WZONZLPQSA-N 0 0 425.460 4.423 50 5 IIBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 ZINC000002601668 569410139 /nfs/dbraw/zinc/41/01/39/569410139.db2.gz SBBDBVMOFHKJKH-UHFFFAOYSA-N 0 0 434.518 4.024 50 5 IIBARN COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 ZINC000002677605 569416639 /nfs/dbraw/zinc/41/66/39/569416639.db2.gz XJPSTEVIZNBTQY-STZFKDTASA-N 0 0 449.463 4.159 50 5 IIBARN Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)cc1F ZINC000002764049 569420495 /nfs/dbraw/zinc/42/04/95/569420495.db2.gz YMVCKOCTUIVISU-UHFFFAOYSA-N 0 0 433.237 4.302 50 5 IIBARN Cc1nn(Cc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)o2)c(C)c1[N+](=O)[O-] ZINC000002788465 569421143 /nfs/dbraw/zinc/42/11/43/569421143.db2.gz MUHJOJBBSVXUQH-UHFFFAOYSA-N 0 0 449.496 4.248 50 5 IIBARN NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002791069 569421789 /nfs/dbraw/zinc/42/17/89/569421789.db2.gz WBJUIENJUSVMNJ-UHFFFAOYSA-N 0 0 432.408 4.371 50 5 IIBARN Cc1ccc(Sc2cc(NC(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)cc1 ZINC000002805275 569422687 /nfs/dbraw/zinc/42/26/87/569422687.db2.gz DXWNGNDHSAGTBR-AWEZNQCLSA-N 0 0 441.469 4.434 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000002860287 569423752 /nfs/dbraw/zinc/42/37/52/569423752.db2.gz CZOPLGWHCRTSSA-FQEVSTJZSA-N 0 0 438.484 4.459 50 5 IIBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000057243094 569430064 /nfs/dbraw/zinc/43/00/64/569430064.db2.gz HSVFLBVBEOFZKR-UHFFFAOYSA-N 0 0 434.471 4.308 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000227020629 569431116 /nfs/dbraw/zinc/43/11/16/569431116.db2.gz XXNWPIAJAWISGN-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1[N+](=O)[O-] ZINC000002983766 569433735 /nfs/dbraw/zinc/43/37/35/569433735.db2.gz YEBPTUQTXHQAOA-UHFFFAOYSA-N 0 0 438.465 4.184 50 5 IIBARN Cc1ccc(-n2c(=O)c3c[nH]nc3nc2SCc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000003021089 569435956 /nfs/dbraw/zinc/43/59/56/569435956.db2.gz NZWYAPOKSIEFKQ-UHFFFAOYSA-N 0 0 427.873 4.271 50 5 IIBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)sc2c1CCCC2 ZINC000003108378 569440327 /nfs/dbraw/zinc/44/03/27/569440327.db2.gz LATYOMRJKAGUSL-UHFFFAOYSA-N 0 0 433.442 4.181 50 5 IIBARN COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC ZINC000003341035 569446878 /nfs/dbraw/zinc/44/68/78/569446878.db2.gz SEADQVNRDTZPIB-VIFPVBQESA-N 0 0 443.239 4.103 50 5 IIBARN O=C(O[C@@H]1CCOC1=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003481074 569452359 /nfs/dbraw/zinc/45/23/59/569452359.db2.gz IBTOHVFAQZXPCB-CYBMUJFWSA-N 0 0 427.356 4.237 50 5 IIBARN CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1 ZINC000003501279 569452768 /nfs/dbraw/zinc/45/27/68/569452768.db2.gz CNFBNTCHQAFUOM-ZDUSSCGKSA-N 0 0 427.486 4.001 50 5 IIBARN CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1 ZINC000003501283 569452805 /nfs/dbraw/zinc/45/28/05/569452805.db2.gz CNFBNTCHQAFUOM-CYBMUJFWSA-N 0 0 427.486 4.001 50 5 IIBARN Cc1nc(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc1-c1nc(-c2cccs2)no1 ZINC000031815193 569457896 /nfs/dbraw/zinc/45/78/96/569457896.db2.gz GWCYJMGYVRVYHS-UHFFFAOYSA-N 0 0 443.466 4.156 50 5 IIBARN CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000004198952 569460837 /nfs/dbraw/zinc/46/08/37/569460837.db2.gz DFCPNROWPISJBJ-UHFFFAOYSA-N 0 0 428.466 4.270 50 5 IIBARN CCOP(=O)(OCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccco1 ZINC000008869326 569480419 /nfs/dbraw/zinc/48/04/19/569480419.db2.gz DZBKDJZIRBWHGJ-UHFFFAOYSA-N 0 0 435.373 4.270 50 5 IIBARN C[C@@H](OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000008878198 569481267 /nfs/dbraw/zinc/48/12/67/569481267.db2.gz MCERDUATODMXIB-CYBMUJFWSA-N 0 0 440.374 4.343 50 5 IIBARN O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(=O)n(Cc2ccccc2Cl)c1 ZINC000040145609 569492181 /nfs/dbraw/zinc/49/21/81/569492181.db2.gz LXTOBCNKIIDIIE-UHFFFAOYSA-N 0 0 429.885 4.189 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000040155562 569493979 /nfs/dbraw/zinc/49/39/79/569493979.db2.gz GQFNTSIDYGFUED-UHFFFAOYSA-N 0 0 441.509 4.170 50 5 IIBARN NC(=S)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009086697 569500667 /nfs/dbraw/zinc/50/06/67/569500667.db2.gz MWRKTQNPVMHMCZ-KXXLANPWSA-N 0 0 437.481 4.343 50 5 IIBARN COc1cc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(C)cc1[N+](=O)[O-] ZINC000009097022 569501520 /nfs/dbraw/zinc/50/15/20/569501520.db2.gz SSVHYXSLLSDFDQ-UHFFFAOYSA-N 0 0 430.432 4.045 50 5 IIBARN CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000009129403 569505740 /nfs/dbraw/zinc/50/57/40/569505740.db2.gz YKAQZWWZTUCFFG-HNNXBMFYSA-N 0 0 427.453 4.169 50 5 IIBARN CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000009300993 569520719 /nfs/dbraw/zinc/52/07/19/569520719.db2.gz PNUZXEFYCZXCBH-SFHVURJKSA-N 0 0 444.900 4.412 50 5 IIBARN O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)Nc1ccc(F)cc1F ZINC000009335155 569523282 /nfs/dbraw/zinc/52/32/82/569523282.db2.gz OWOYKEIWHHOKAX-UHFFFAOYSA-N 0 0 433.411 4.049 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C ZINC000009384481 569528379 /nfs/dbraw/zinc/52/83/79/569528379.db2.gz AMUGBLGDKKNVCS-NSHDSACASA-N 0 0 447.904 4.172 50 5 IIBARN COc1cc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc(OC)c1 ZINC000009467908 569538520 /nfs/dbraw/zinc/53/85/20/569538520.db2.gz PNRYGNWEQJJAIE-UHFFFAOYSA-N 0 0 429.454 4.156 50 5 IIBARN O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000009589071 569549978 /nfs/dbraw/zinc/54/99/78/569549978.db2.gz JPHLAHJVGKDELO-XMMPIXPASA-N 0 0 430.485 4.291 50 5 IIBARN CCCCCCC(=O)Nc1cc2nc3[nH]c(=O)n(CCCCCC)c(=O)c3nc2cc1C ZINC000009599116 569551165 /nfs/dbraw/zinc/55/11/65/569551165.db2.gz ITDYUYAKENBRDT-UHFFFAOYSA-N 0 0 439.560 4.431 50 5 IIBARN Cc1ccc2c(CC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)coc2c1 ZINC000009630768 569553671 /nfs/dbraw/zinc/55/36/71/569553671.db2.gz WRCRVLVAFXOEFN-UHFFFAOYSA-N 0 0 436.342 4.393 50 5 IIBARN Cc1ccc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)c(C)c1 ZINC000009829061 569569889 /nfs/dbraw/zinc/56/98/89/569569889.db2.gz WWBCJSQIUDXTNR-UHFFFAOYSA-N 0 0 434.481 4.047 50 5 IIBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000009866599 569572208 /nfs/dbraw/zinc/57/22/08/569572208.db2.gz HETHAXIWCFSTKG-UHFFFAOYSA-N 0 0 428.851 4.334 50 5 IIBARN O=C(/C=C/c1ccccc1Cl)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 ZINC000010166307 569578218 /nfs/dbraw/zinc/57/82/18/569578218.db2.gz KIFBPGYYLSUPGD-VMPITWQZSA-N 0 0 428.901 4.220 50 5 IIBARN CCOc1ccc2nc(NC(=S)NC(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009012386 569584577 /nfs/dbraw/zinc/58/45/77/569584577.db2.gz IESFBQMXZQRHPT-RMKNXTFCSA-N 0 0 428.495 4.130 50 5 IIBARN Cc1ccc(-c2nc(COC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cs2)cc1 ZINC000009634167 132234516 /nfs/dbraw/zinc/23/45/16/132234516.db2.gz QSLRQDBUOGGSLO-UHFFFAOYSA-N 0 0 439.493 4.220 50 5 IIBARN COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)c1 ZINC000009360699 132314386 /nfs/dbraw/zinc/31/43/86/132314386.db2.gz DWRQRIAUTZPVCC-UHFFFAOYSA-N 0 0 434.500 4.178 50 5 IIBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc2[N+](=O)[O-])C1 ZINC000014092763 132356021 /nfs/dbraw/zinc/35/60/21/132356021.db2.gz NJQFLYZBPLLFSB-OKILXGFUSA-N 0 0 447.438 4.151 50 5 IIBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 ZINC000012630064 519821694 /nfs/dbraw/zinc/82/16/94/519821694.db2.gz KCNNAVPCLSCSMQ-FQEVSTJZSA-N 0 0 443.529 4.065 50 5 IIBARN CCCCN(CCc1nc(-c2ccc(N(C)C)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000036000561 520542611 /nfs/dbraw/zinc/54/26/11/520542611.db2.gz CUJYFESVCADPGW-UHFFFAOYSA-N 0 0 437.500 4.196 50 5 IIBARN CCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1)C(=O)OCC ZINC000035924550 520810689 /nfs/dbraw/zinc/81/06/89/520810689.db2.gz UIRGRCXIAOWZFG-GOSISDBHSA-N 0 0 427.482 4.118 50 5 IIBARN CCN(CC)c1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1[N+](=O)[O-] ZINC000020897823 520878164 /nfs/dbraw/zinc/87/81/64/520878164.db2.gz XZBMCBRCQJCCST-UHFFFAOYSA-N 0 0 428.445 4.184 50 5 IIBARN COc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n[nH]2)cc1 ZINC000021138751 523178027 /nfs/dbraw/zinc/17/80/27/523178027.db2.gz MVDVQAVYUGFKSO-JTQLQIEISA-N 0 0 433.877 4.161 50 5 IIBARN COc1ccc(-n2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c3ccccc3c2=O)cc1 ZINC000020508859 523326564 /nfs/dbraw/zinc/32/65/64/523326564.db2.gz IHDISYIYIIFFRK-UHFFFAOYSA-N 0 0 429.432 4.468 50 5 IIBARN COc1ccc(C(C)=O)cc1COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000012537402 523792978 /nfs/dbraw/zinc/79/29/78/523792978.db2.gz KZCYUULVLRCVAB-OAHLLOKOSA-N 0 0 426.469 4.399 50 5 IIBARN COCCN1C(=O)c2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@H]1c1ccc(Cl)cc1Cl ZINC000035169969 523808001 /nfs/dbraw/zinc/80/80/01/523808001.db2.gz KXAFKJYNYYUPMV-LJQANCHMSA-N 0 0 447.278 4.483 50 5 IIBARN COc1ccc(CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OC ZINC000012522909 524000190 /nfs/dbraw/zinc/00/01/90/524000190.db2.gz TXAZHSYOEYLMSQ-UHFFFAOYSA-N 0 0 427.501 4.265 50 5 IIBARN 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O=[N+]([O-])c1ccc2c(c1)nc(CN1CCN(c3ccc(O)cc3)CC1)n2-c1ccc(F)cc1 ZINC000022240667 527379897 /nfs/dbraw/zinc/37/98/97/527379897.db2.gz VGZRQKHFRGQDIV-UHFFFAOYSA-N 0 0 447.470 4.101 50 5 IIBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCCOC)c3=O)cc1 ZINC000002293039 555766214 /nfs/dbraw/zinc/76/62/14/555766214.db2.gz MEICYQFYODCART-UHFFFAOYSA-N 0 0 443.507 4.027 50 5 IIBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000006150631 556078190 /nfs/dbraw/zinc/07/81/90/556078190.db2.gz VLHHKXINUIVJSJ-SFHVURJKSA-N 0 0 425.492 4.079 50 5 IIBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000229882420 556339504 /nfs/dbraw/zinc/33/95/04/556339504.db2.gz QTTJYWUJBQKXDZ-YCAMKHIRSA-N 0 0 441.443 4.491 50 5 IIBARN O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCC(CCc2ccc(O)cc2)CC1 ZINC000032882789 556509332 /nfs/dbraw/zinc/50/93/32/556509332.db2.gz SOKWYVGHDWFUGQ-UHFFFAOYSA-N 0 0 437.540 4.388 50 5 IIBARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3c(F)cccc3F)cc2[N+](=O)[O-])C1 ZINC000032910161 556580670 /nfs/dbraw/zinc/58/06/70/556580670.db2.gz KNLBPUXSAGNIMX-KBPBESRZSA-N 0 0 447.438 4.151 50 5 IIBARN O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013591992 556701102 /nfs/dbraw/zinc/70/11/02/556701102.db2.gz LXLYGQMNQNVYNM-FGJSELGCSA-N 0 0 443.459 4.096 50 5 IIBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(C[C@@H]1CCCO1)C3=O ZINC000013778487 556731294 /nfs/dbraw/zinc/73/12/94/556731294.db2.gz NVDSPUKWHDYOCA-UWJYYQICSA-N 0 0 434.448 4.042 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1 ZINC000013807391 556743639 /nfs/dbraw/zinc/74/36/39/556743639.db2.gz QZSZKPFFTURYGA-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN COc1ccc(-c2nnc(SCc3cc(=O)oc4ccc5ccccc5c34)n2N)cc1 ZINC000003406061 556814443 /nfs/dbraw/zinc/81/44/43/556814443.db2.gz HGQITXLGESDIAZ-UHFFFAOYSA-N 0 0 430.489 4.219 50 5 IIBARN Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000004839871 556823651 /nfs/dbraw/zinc/82/36/51/556823651.db2.gz OVONQLQQZREMEG-UHFFFAOYSA-N 0 0 425.485 4.388 50 5 IIBARN COc1cc(COC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)ccc1OC(F)F ZINC000023023667 556850018 /nfs/dbraw/zinc/85/00/18/556850018.db2.gz XGIUYZCZURROIB-UHFFFAOYSA-N 0 0 436.411 4.165 50 5 IIBARN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl ZINC000013959869 557002981 /nfs/dbraw/zinc/00/29/81/557002981.db2.gz DKCQIIMDPWWWKL-UHFFFAOYSA-N 0 0 446.312 4.184 50 5 IIBARN CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)OC(C)C)c1C ZINC000000667253 557130561 /nfs/dbraw/zinc/13/05/61/557130561.db2.gz ZTDQFGYOQOOZEQ-UHFFFAOYSA-N 0 0 447.513 4.264 50 5 IIBARN Cc1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c(C)c1 ZINC000000678505 557132125 /nfs/dbraw/zinc/13/21/25/557132125.db2.gz LDHOCHBEMPBTIL-QFIPXVFZSA-N 0 0 443.459 4.058 50 5 IIBARN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000000674240 557132605 /nfs/dbraw/zinc/13/26/05/557132605.db2.gz RJWRCFOWWKCCEB-UHFFFAOYSA-N 0 0 441.465 4.047 50 5 IIBARN CNC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1 ZINC000044087829 557210339 /nfs/dbraw/zinc/21/03/39/557210339.db2.gz ODFWYYMKKJZAJC-UHFFFAOYSA-N 0 0 436.415 4.304 50 5 IIBARN CCOc1cc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=Nc3ncnn32)ccc1OC(F)F ZINC000102799417 557389382 /nfs/dbraw/zinc/38/93/82/557389382.db2.gz ZDOVLKMDVGIDBA-INIZCTEOSA-N 0 0 429.383 4.242 50 5 IIBARN COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccco1 ZINC000100278440 557396939 /nfs/dbraw/zinc/39/69/39/557396939.db2.gz RXWSRPOJHPEXBL-UKTHLTGXSA-N 0 0 437.320 4.360 50 5 IIBARN COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000001108657 562920468 /nfs/dbraw/zinc/92/04/68/562920468.db2.gz QHDYNLIGGALANB-UHFFFAOYSA-N 0 0 443.415 4.488 50 5 IIBARN CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O ZINC000001118952 562920616 /nfs/dbraw/zinc/92/06/16/562920616.db2.gz ROFKJLOOHHYBIJ-UHFFFAOYSA-N 0 0 441.436 4.093 50 5 biogenic IIBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002426278 562927538 /nfs/dbraw/zinc/92/75/38/562927538.db2.gz NETYMZONABXBPA-CQSZACIVSA-N 0 0 441.491 4.334 50 5 aggregator IIBARN COc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1 ZINC000002761968 562930200 /nfs/dbraw/zinc/93/02/00/562930200.db2.gz ITVZWZILHJQQLY-UHFFFAOYSA-N 0 0 445.273 4.171 50 5 IIBARN O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003221472 562932967 /nfs/dbraw/zinc/93/29/67/562932967.db2.gz GUFGARVDQQAFHS-UHFFFAOYSA-N 0 0 426.225 4.021 50 5 IIBARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000008830214 562964800 /nfs/dbraw/zinc/96/48/00/562964800.db2.gz BXQZNEAZIRJQPO-ZJZGAYNASA-N 0 0 427.460 4.080 50 5 IIBARN O=C(CN(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(F)(F)F ZINC000013112658 562984492 /nfs/dbraw/zinc/98/44/92/562984492.db2.gz KSQZCIZJYHFENQ-UHFFFAOYSA-N 0 0 447.369 4.488 50 5 IIBARN CCc1cc(I)ccc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000001114609 568659492 /nfs/dbraw/zinc/65/94/92/568659492.db2.gz UGLMSBCBYKUIHV-UHFFFAOYSA-N 0 0 426.210 4.023 50 5 IIBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-] ZINC000001110445 568659737 /nfs/dbraw/zinc/65/97/37/568659737.db2.gz JQIZYTBTORKEAI-UHFFFAOYSA-N 0 0 428.448 4.386 50 5 IIBARN CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000001121653 568660135 /nfs/dbraw/zinc/66/01/35/568660135.db2.gz ILMJJJQEWWUTPI-ONNFQVAWSA-N 0 0 446.916 4.369 50 5 IIBARN COc1cc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(OC)cc1NC(=O)c1ccccc1 ZINC000001134051 568661892 /nfs/dbraw/zinc/66/18/92/568661892.db2.gz XQFQJAVJSDFHSK-UHFFFAOYSA-N 0 0 435.436 4.425 50 5 IIBARN Cc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1Cl ZINC000001205068 568736966 /nfs/dbraw/zinc/73/69/66/568736966.db2.gz CCRPPLNWVSTCHP-UHFFFAOYSA-N 0 0 437.843 4.308 50 5 IIBARN Cc1ccc(C2=N/C(=C\c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)C(=O)O2)cc1C ZINC000034863956 568738620 /nfs/dbraw/zinc/73/86/20/568738620.db2.gz TUGQEGFKEFNUJS-GZTJUZNOSA-N 0 0 432.461 4.497 50 5 IIBARN O=C(NC1CCCCC1)[C@H]1CCCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C1 ZINC000084335143 568797097 /nfs/dbraw/zinc/79/70/97/568797097.db2.gz NKAKYIMJBSFGSM-LBPRGKRZSA-N 0 0 428.316 4.203 50 5 IIBARN CCOC(=O)c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000001517412 568840565 /nfs/dbraw/zinc/84/05/65/568840565.db2.gz GQWMYXMGWUKMRF-UHFFFAOYSA-N 0 0 432.388 4.364 50 5 IIBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000015833887 568842355 /nfs/dbraw/zinc/84/23/55/568842355.db2.gz JKARWQBLHBBLAE-UHFFFAOYSA-N 0 0 442.479 4.029 50 5 IIBARN COC(=O)C1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)CC1 ZINC000015924705 568858721 /nfs/dbraw/zinc/85/87/21/568858721.db2.gz BRCXHKMUZLLQPF-UHFFFAOYSA-N 0 0 448.859 4.074 50 5 IIBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000012997670 568896894 /nfs/dbraw/zinc/89/68/94/568896894.db2.gz UKFOCXTZHMSKJE-MRXNPFEDSA-N 0 0 434.496 4.254 50 5 IIBARN CC(C)(C)c1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000016711327 569159966 /nfs/dbraw/zinc/15/99/66/569159966.db2.gz SQKFJZVLKRZBNW-FQEVSTJZSA-N 0 0 445.541 4.074 50 5 IIBARN CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2-c2nnc(SC)nc2O1 ZINC000002073909 569170974 /nfs/dbraw/zinc/17/09/74/569170974.db2.gz NBDIRUODVIQPFP-SFHVURJKSA-N 0 0 425.470 4.461 50 5 IIBARN Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002102994 569179561 /nfs/dbraw/zinc/17/95/61/569179561.db2.gz YRTSYWDQUWZTFU-UHFFFAOYSA-N 0 0 447.810 4.409 50 5 IIBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1C[C@H]1CCCO1 ZINC000002251325 569213945 /nfs/dbraw/zinc/21/39/45/569213945.db2.gz LYIJPCJHSCCJFS-QGZVFWFLSA-N 0 0 445.910 4.424 50 5 IIBARN COc1ccc(Cn2c3ncn(C4CCCC4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002247004 569214450 /nfs/dbraw/zinc/21/44/50/569214450.db2.gz VUHRLKRDLYQWJJ-UHFFFAOYSA-N 0 0 425.492 4.466 50 5 IIBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(F)c1 ZINC000027521907 569224826 /nfs/dbraw/zinc/22/48/26/569224826.db2.gz LQXFUWYKKLXIIH-MOSHPQCFSA-N 0 0 435.411 4.152 50 5 IIBARN O=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 ZINC000002305160 569271674 /nfs/dbraw/zinc/27/16/74/569271674.db2.gz FLYSDWUOGSRBLT-HMFGGZQFSA-N 0 0 446.200 4.100 50 5 IIBARN O=C(CCCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1Cl ZINC000009202894 569294244 /nfs/dbraw/zinc/29/42/44/569294244.db2.gz PISRKNRVBCQEFA-UHFFFAOYSA-N 0 0 439.251 4.437 50 5 IIBARN Cc1nn(Cc2ccccc2C)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000009673308 569297634 /nfs/dbraw/zinc/29/76/34/569297634.db2.gz KDIUKMVXGWECSW-UHFFFAOYSA-N 0 0 444.923 4.342 50 5 IIBARN COc1ccc(NC(=O)COc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)c([N+](=O)[O-])c1 ZINC000009833184 569298128 /nfs/dbraw/zinc/29/81/28/569298128.db2.gz YYRAUYHOLUKJDM-UHFFFAOYSA-N 0 0 449.463 4.490 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c1=O ZINC000002412629 569301084 /nfs/dbraw/zinc/30/10/84/569301084.db2.gz RUGOVJLJUHEBDF-UHFFFAOYSA-N 0 0 427.508 4.327 50 5 IIBARN Cc1cc(C(=O)N[C@@H](CO)c2ccc(Br)cc2C(F)(F)F)ccc1[N+](=O)[O-] ZINC000225444531 569301492 /nfs/dbraw/zinc/30/14/92/569301492.db2.gz MKHYRZURVQQNDG-AWEZNQCLSA-N 0 0 447.207 4.148 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(F)cc2)c1=O ZINC000002424648 569302372 /nfs/dbraw/zinc/30/23/72/569302372.db2.gz VAOCQXVNMKEQSO-UHFFFAOYSA-N 0 0 431.471 4.158 50 5 IIBARN COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c2ccccc12 ZINC000012995277 569305987 /nfs/dbraw/zinc/30/59/87/569305987.db2.gz VLFDNQVPGHHXLJ-UHFFFAOYSA-N 0 0 433.464 4.248 50 5 IIBARN CCn1c(SCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1 ZINC000013120294 569311047 /nfs/dbraw/zinc/31/10/47/569311047.db2.gz WQLVFQIPTBYRIA-UHFFFAOYSA-N 0 0 441.513 4.229 50 5 IIBARN Cc1ccc2nc(NC(=O)CSc3nccn3-c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000013284045 569312734 /nfs/dbraw/zinc/31/27/34/569312734.db2.gz ABWCRIVUUHEKBB-UHFFFAOYSA-N 0 0 425.495 4.429 50 5 IIBARN Cc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1C ZINC000013401623 569315363 /nfs/dbraw/zinc/31/53/63/569315363.db2.gz FKQTWLDXEVEUJV-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1C(=O)N(CCc1ccc(Cl)cc1)C[C@H](O)C(F)(F)F ZINC000328593846 569317427 /nfs/dbraw/zinc/31/74/27/569317427.db2.gz RGYOZOIMFPYSQP-KRWDZBQOSA-N 0 0 430.810 4.165 50 5 IIBARN C[C@@H]1CCc2c(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3C)csc2C1 ZINC000019638655 569324857 /nfs/dbraw/zinc/32/48/57/569324857.db2.gz UTERQZRPPDXFAN-GFCCVEGCSA-N 0 0 443.554 4.307 50 5 IIBARN Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)CCC4)cc1C ZINC000020130987 569335347 /nfs/dbraw/zinc/33/53/47/569335347.db2.gz CSIIYRMWERKMOI-UHFFFAOYSA-N 0 0 447.516 4.276 50 5 IIBARN COc1ccc2nc3sc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3cc2c1 ZINC000020178794 569354661 /nfs/dbraw/zinc/35/46/61/569354661.db2.gz UAEQUDMERNEAFG-UHFFFAOYSA-N 0 0 448.504 4.329 50 5 IIBARN CC[C@H](C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000096293181 569391481 /nfs/dbraw/zinc/39/14/81/569391481.db2.gz RSZBCOLAHZQNJG-DJJJIMSYSA-N 0 0 440.456 4.179 50 5 IIBARN CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000027955435 569404650 /nfs/dbraw/zinc/40/46/50/569404650.db2.gz RYPHKXJNHQVEPX-UHFFFAOYSA-N 0 0 425.510 4.252 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 ZINC000002643884 569413892 /nfs/dbraw/zinc/41/38/92/569413892.db2.gz FEFFAEPTIJBGLS-AWEZNQCLSA-N 0 0 438.411 4.380 50 5 IIBARN Cc1c(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000002685946 569416749 /nfs/dbraw/zinc/41/67/49/569416749.db2.gz BFIILJLCVGMOGP-QFIPXVFZSA-N 0 0 437.402 4.365 50 5 IIBARN Cc1nn(C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000002690569 569416960 /nfs/dbraw/zinc/41/69/60/569416960.db2.gz SMIQOGLLGXXNMI-UHFFFAOYSA-N 0 0 428.426 4.187 50 5 IIBARN CCOC(=O)c1c(C)c(C(=O)NC2CCCC2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002758767 569420254 /nfs/dbraw/zinc/42/02/54/569420254.db2.gz ZGNMPOFLHXFGSY-UHFFFAOYSA-N 0 0 445.497 4.066 50 5 IIBARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000002848219 569423368 /nfs/dbraw/zinc/42/33/68/569423368.db2.gz BJBNPHZKWBOPBI-UHFFFAOYSA-N 0 0 432.461 4.025 50 5 IIBARN Cc1cncn1CCc1nc2c3ccccc3nc(SCc3cccc([N+](=O)[O-])c3)n2n1 ZINC000002969502 569433251 /nfs/dbraw/zinc/43/32/51/569433251.db2.gz ZRBLOSVIROQKER-UHFFFAOYSA-N 0 0 445.508 4.226 50 5 IIBARN COc1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)cc1NC(=O)c1ccccc1 ZINC000002993275 569434857 /nfs/dbraw/zinc/43/48/57/569434857.db2.gz QDPNOQORIIQALO-UHFFFAOYSA-N 0 0 435.436 4.425 50 5 IIBARN O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCC2(CC1)OCCO2 ZINC000003020029 569435609 /nfs/dbraw/zinc/43/56/09/569435609.db2.gz LISWWSHVMKJBFO-UHFFFAOYSA-N 0 0 434.901 4.379 50 5 IIBARN O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1cccc([N+](=O)[O-])c1 ZINC000057476944 569435777 /nfs/dbraw/zinc/43/57/77/569435777.db2.gz GODMTSWWRQYEMT-UHFFFAOYSA-N 0 0 427.464 4.213 50 5 IIBARN COc1ccccc1NC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000003020885 569435926 /nfs/dbraw/zinc/43/59/26/569435926.db2.gz VAKXUKWYIWJJTF-UHFFFAOYSA-N 0 0 443.525 4.397 50 5 IIBARN O=C(N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003039675 569437258 /nfs/dbraw/zinc/43/72/58/569437258.db2.gz JKRPPYKHUJKRCY-AWEZNQCLSA-N 0 0 434.619 4.008 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N[C@@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl ZINC000003137396 569440669 /nfs/dbraw/zinc/44/06/69/569440669.db2.gz QGBRADVIEGYRPQ-INIZCTEOSA-N 0 0 432.691 4.071 50 5 IIBARN O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccco2)c(-c2ccco2)s1 ZINC000003270471 569443552 /nfs/dbraw/zinc/44/35/52/569443552.db2.gz WMKLOWMRNWGLNP-UHFFFAOYSA-N 0 0 439.405 4.367 50 5 IIBARN CS(=O)(=O)c1ccc(Oc2ccc3c(c2)OC2(CCCCC2)CC3=O)c([N+](=O)[O-])c1 ZINC000058169301 569449211 /nfs/dbraw/zinc/44/92/11/569449211.db2.gz RILNQUIRRRFXSY-UHFFFAOYSA-N 0 0 431.466 4.459 50 5 IIBARN COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CCCCCC2 ZINC000003669394 569455896 /nfs/dbraw/zinc/45/58/96/569455896.db2.gz HBLURSCOOLEIOV-UHFFFAOYSA-N 0 0 433.442 4.262 50 5 IIBARN O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccccc1[N+](=O)[O-] ZINC000003770766 569456455 /nfs/dbraw/zinc/45/64/55/569456455.db2.gz FDBKKUAUNUMNGH-UHFFFAOYSA-N 0 0 434.433 4.235 50 5 IIBARN CN(C)c1ccc(C(=O)c2ccccc2C(=O)N2CCc3ccc(F)cc32)cc1[N+](=O)[O-] ZINC000059006645 569458521 /nfs/dbraw/zinc/45/85/21/569458521.db2.gz AIWHAHWLVGMDBL-UHFFFAOYSA-N 0 0 433.439 4.234 50 5 IIBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000004143317 569460425 /nfs/dbraw/zinc/46/04/25/569460425.db2.gz NNTXDQLHFQMGDH-UHFFFAOYSA-N 0 0 440.887 4.416 50 5 IIBARN C[C@@H](OC(=O)COc1cccc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008824541 569477181 /nfs/dbraw/zinc/47/71/81/569477181.db2.gz RMBIDQJJWQVZGK-CYBMUJFWSA-N 0 0 428.828 4.351 50 5 IIBARN Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008846127 569479026 /nfs/dbraw/zinc/47/90/26/569479026.db2.gz SDPCKHLWZZOVRK-HXUWFJFHSA-N 0 0 431.379 4.294 50 5 IIBARN CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](C)c1cc(C)sc1C ZINC000040080860 569486592 /nfs/dbraw/zinc/48/65/92/569486592.db2.gz URCDOXDJPDWNEX-SCLBCKFNSA-N 0 0 435.571 4.002 50 5 IIBARN COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000040145668 569492158 /nfs/dbraw/zinc/49/21/58/569492158.db2.gz NRQXVSIJAPHMLY-UHFFFAOYSA-N 0 0 448.906 4.010 50 5 IIBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(c1cccc(C)n1)C3=O ZINC000009013265 569496645 /nfs/dbraw/zinc/49/66/45/569496645.db2.gz MAAZSAGSGJTPAR-NRFANRHFSA-N 0 0 427.416 4.463 50 5 IIBARN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009119694 569503548 /nfs/dbraw/zinc/50/35/48/569503548.db2.gz FLAUNLKQEDKNJP-UHFFFAOYSA-N 0 0 440.408 4.016 50 5 IIBARN COc1ccc(NC(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c([N+](=O)[O-])c1 ZINC000009141257 569507255 /nfs/dbraw/zinc/50/72/55/569507255.db2.gz LKTZHONTXINQBE-UHFFFAOYSA-N 0 0 431.499 4.238 50 5 IIBARN O=C(COC(=O)c1c2ccccc2nc2c1CCCC2)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009140981 569507292 /nfs/dbraw/zinc/50/72/92/569507292.db2.gz JINWSJUNCIWFKN-UHFFFAOYSA-N 0 0 439.855 4.471 50 5 IIBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000009313343 569521960 /nfs/dbraw/zinc/52/19/60/569521960.db2.gz QTTJYWUJBQKXDZ-KEZOAJOQSA-N 0 0 441.443 4.491 50 5 IIBARN CCc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)cc1 ZINC000009316822 569522304 /nfs/dbraw/zinc/52/23/04/569522304.db2.gz VODGHXXQKMSZAX-UHFFFAOYSA-N 0 0 428.448 4.475 50 5 IIBARN COc1cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)c([N+](=O)[O-])cc1OC ZINC000009367699 569526492 /nfs/dbraw/zinc/52/64/92/569526492.db2.gz OLNLCEKKEUKUHZ-UHFFFAOYSA-N 0 0 440.481 4.105 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](OC(=O)c1ccco1)c1ccccc1 ZINC000009441204 569535321 /nfs/dbraw/zinc/53/53/21/569535321.db2.gz VNLCZLSCNFJVTB-KRWDZBQOSA-N 0 0 445.225 4.487 50 5 IIBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1[N+](=O)[O-] ZINC000009508375 569542311 /nfs/dbraw/zinc/54/23/11/569542311.db2.gz UVVAVFQIIIDWTD-UHFFFAOYSA-N 0 0 429.429 4.095 50 5 IIBARN O=C(CSc1nc(C(F)(F)F)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1F ZINC000009517010 569543542 /nfs/dbraw/zinc/54/35/42/569543542.db2.gz DQJQCZMJKJMYEQ-UHFFFAOYSA-N 0 0 426.351 4.427 50 5 IIBARN C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009643542 569555966 /nfs/dbraw/zinc/55/59/66/569555966.db2.gz QUNDQVPYUAQCGS-SNVBAGLBSA-N 0 0 439.409 4.277 50 5 IIBARN Cc1csc(SCc2cc(=O)c(OC(=O)c3cc(Cl)ccc3[N+](=O)[O-])co2)n1 ZINC000009739672 569565101 /nfs/dbraw/zinc/56/51/01/569565101.db2.gz IFLZEUCPNMVWFW-UHFFFAOYSA-N 0 0 438.870 4.478 50 5 IIBARN Cc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000009743490 569565501 /nfs/dbraw/zinc/56/55/01/569565501.db2.gz PWMBQNNTRFKXGO-UHFFFAOYSA-N 0 0 444.498 4.130 50 5 IIBARN CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCc1ccc([N+](=O)[O-])cc1 ZINC000009884683 569572798 /nfs/dbraw/zinc/57/27/98/569572798.db2.gz MUUDWAAMFXNUHN-UHFFFAOYSA-N 0 0 433.530 4.169 50 5 IIBARN COc1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1[N+](=O)[O-] ZINC000010368959 569581476 /nfs/dbraw/zinc/58/14/76/569581476.db2.gz WKUOJPMGNHYEHA-HNNXBMFYSA-N 0 0 438.480 4.403 50 5 IIBARN COC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccccc2)c1C(=O)OC ZINC000000638999 193866704 /nfs/dbraw/zinc/86/67/04/193866704.db2.gz DOVBCDVKPXPPIL-UHFFFAOYSA-N 0 0 438.439 4.445 50 5 IIBARN Cc1cc(NC(=O)C2=C(C)N(c3ccccc3)C(=S)N[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000010352986 132246422 /nfs/dbraw/zinc/24/64/22/132246422.db2.gz SJOKIPZDYZLWRQ-FQEVSTJZSA-N 0 0 449.492 4.240 50 5 IIBARN O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000002726292 132256771 /nfs/dbraw/zinc/25/67/71/132256771.db2.gz AEYPMOSOUSWEAH-UHFFFAOYSA-N 0 0 441.431 4.181 50 5 IIBARN C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000008739353 132292516 /nfs/dbraw/zinc/29/25/16/132292516.db2.gz VRCYDUOMVDJYEI-ZDUSSCGKSA-N 0 0 442.541 4.123 50 5 IIBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000008816327 132294823 /nfs/dbraw/zinc/29/48/23/132294823.db2.gz UROCCTSNGRRGOC-UHFFFAOYSA-N 0 0 430.508 4.478 50 5 IIBARN Cc1c(O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)ccc2c3ccccc3c(=O)oc12 ZINC000008997177 132300225 /nfs/dbraw/zinc/30/02/25/132300225.db2.gz NHBRJLRLHPKCMM-IBGZPJMESA-N 0 0 442.515 4.371 50 5 IIBARN O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009086783 132302189 /nfs/dbraw/zinc/30/21/89/132302189.db2.gz SYUNDFMSWRSSON-UHFFFAOYSA-N 0 0 433.464 4.263 50 5 IIBARN Cc1cccc(OCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000009130822 132305993 /nfs/dbraw/zinc/30/59/93/132305993.db2.gz XHARIFVGHIGYOH-UHFFFAOYSA-N 0 0 437.418 4.040 50 5 IIBARN CN(Cc1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCC(Cc3ccccc3)CC2)n1 ZINC000009161349 132307408 /nfs/dbraw/zinc/30/74/08/132307408.db2.gz PUBYKMDGYNZBGN-UHFFFAOYSA-N 0 0 432.528 4.063 50 5 IIBARN O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009906336 132331055 /nfs/dbraw/zinc/33/10/55/132331055.db2.gz RVEIKZDYDRTELJ-UHFFFAOYSA-N 0 0 443.463 4.227 50 5 IIBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000009934668 132332213 /nfs/dbraw/zinc/33/22/13/132332213.db2.gz MTOPWJLYJUZORH-UHFFFAOYSA-N 0 0 437.418 4.363 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1[N+](=O)[O-] ZINC000013946307 132355546 /nfs/dbraw/zinc/35/55/46/132355546.db2.gz SQIVYJNJUXZNEH-HNNXBMFYSA-N 0 0 442.541 4.499 50 5 IIBARN CC(C)(C)c1ccc(-c2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1 ZINC000020442471 519008456 /nfs/dbraw/zinc/00/84/56/519008456.db2.gz RDNSAVRRUOYYFP-UHFFFAOYSA-N 0 0 446.467 4.445 50 5 IIBARN CC(=O)N1N=C(c2cc(-c3ccc4ccccc4c3)[nH]n2)O[C@H]1c1ccccc1[N+](=O)[O-] ZINC000021151701 519638291 /nfs/dbraw/zinc/63/82/91/519638291.db2.gz RAIPMUNELGDNBQ-QHCPKHFHSA-N 0 0 427.420 4.377 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000022023051 520398883 /nfs/dbraw/zinc/39/88/83/520398883.db2.gz IBBPFABPUAVVBO-MGFDQVFCSA-N 0 0 435.480 4.394 50 5 IIBARN CCOC(=O)C1=C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)Nc2ccccc2N=C1CC ZINC000012565788 520507798 /nfs/dbraw/zinc/50/77/98/520507798.db2.gz ATDVXGLIEHJXOV-UHFFFAOYSA-N 0 0 442.859 4.361 50 5 IIBARN CCOc1cc(CN(C(=O)COc2ccccc2[N+](=O)[O-])C2CC2)ccc1OC(F)F ZINC000012795050 520693422 /nfs/dbraw/zinc/69/34/22/520693422.db2.gz FBUIFXWPKNTANN-UHFFFAOYSA-N 0 0 436.411 4.165 50 5 IIBARN CCN(c1ccc(NC(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])cc1)C(C)C ZINC000012750466 521491060 /nfs/dbraw/zinc/49/10/60/521491060.db2.gz NMWWINHUWDUAEQ-UHFFFAOYSA-N 0 0 431.489 4.116 50 5 IIBARN COc1cc(NC(=O)COC(=O)c2ccccc2CCc2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000012542202 522664686 /nfs/dbraw/zinc/66/46/86/522664686.db2.gz QLFSNLBIIRBQCU-UHFFFAOYSA-N 0 0 448.475 4.493 50 5 IIBARN COc1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)c(C)cc1[N+](=O)[O-] ZINC000012528672 522670908 /nfs/dbraw/zinc/67/09/08/522670908.db2.gz MKFVIHKBTQQETK-UHFFFAOYSA-N 0 0 445.526 4.106 50 5 IIBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1 ZINC000016265676 522972690 /nfs/dbraw/zinc/97/26/90/522972690.db2.gz NGGNLBFPQSCMOZ-WOJGMQOQSA-N 0 0 437.383 4.095 50 5 IIBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OS(=O)(=O)N(C)Cc2ccccc2)cc1 ZINC000012918313 523116643 /nfs/dbraw/zinc/11/66/43/523116643.db2.gz BJGJYUSDZWTHFC-UHFFFAOYSA-N 0 0 428.466 4.026 50 5 IIBARN COc1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-] ZINC000012628967 523736364 /nfs/dbraw/zinc/73/63/64/523736364.db2.gz ZSPIWIGEZHMBCR-LJQANCHMSA-N 0 0 430.464 4.204 50 5 IIBARN Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3F)[C@@H](C)C2)c(F)cc1[N+](=O)[O-] ZINC000016266394 525077785 /nfs/dbraw/zinc/07/77/85/525077785.db2.gz DTMYSFQWAVWTED-NSHDSACASA-N 0 0 427.810 4.325 50 5 IIBARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000012562271 525406684 /nfs/dbraw/zinc/40/66/84/525406684.db2.gz URGPLHXLVVRRCQ-JOCHJYFZSA-N 0 0 431.448 4.360 50 5 IIBARN COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020446090 525443486 /nfs/dbraw/zinc/44/34/86/525443486.db2.gz YEIFMQCALVUJNL-DEOSSOPVSA-N 0 0 434.448 4.299 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCc2sccc2[C@@H]1c1cccs1 ZINC000012920342 525466221 /nfs/dbraw/zinc/46/62/21/525466221.db2.gz TYRFPTIVPSIUAK-HXUWFJFHSA-N 0 0 429.523 4.313 50 5 IIBARN COc1ccc2c3ccc(OC(=O)CCNC(=O)OCc4ccccc4)cc3oc(=O)c2c1 ZINC000002150061 525618341 /nfs/dbraw/zinc/61/83/41/525618341.db2.gz DJSIWWBKPYBBEU-UHFFFAOYSA-N 0 0 447.443 4.177 50 5 biogenic IIBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2nc(-c3ccccc3)nc(N3CCCCC3)c2C1 ZINC000035829351 526714630 /nfs/dbraw/zinc/71/46/30/526714630.db2.gz HHAQINPZQAOOSO-UHFFFAOYSA-N 0 0 443.507 4.241 50 5 IIBARN O=C(c1ccc2c(Cl)c3c(nc2c1)CCC3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020331110 526720805 /nfs/dbraw/zinc/72/08/05/526720805.db2.gz SKZIIVTWULKXCI-UHFFFAOYSA-N 0 0 436.899 4.248 50 5 IIBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl ZINC000012624613 526912596 /nfs/dbraw/zinc/91/25/96/526912596.db2.gz OCDCMJVWTKPLTG-UHFFFAOYSA-N 0 0 438.145 4.111 50 5 IIBARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000012607833 527172986 /nfs/dbraw/zinc/17/29/86/527172986.db2.gz QDXABDMJYLHOTL-UHFFFAOYSA-N 0 0 429.782 4.356 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](NCc1ccco1)c1ccccc1 ZINC000012549463 527262379 /nfs/dbraw/zinc/26/23/79/527262379.db2.gz AOCNSPCSVWTOBJ-GOSISDBHSA-N 0 0 430.258 4.420 50 5 IIBARN O=c1c2c(nc(SCc3ccc([N+](=O)[O-])cc3)n1CCc1ccccc1)CCS2 ZINC000012140522 527455729 /nfs/dbraw/zinc/45/57/29/527455729.db2.gz XXDGHYLRZCGZGS-UHFFFAOYSA-N 0 0 425.535 4.335 50 5 IIBARN O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000012741643 527461977 /nfs/dbraw/zinc/46/19/77/527461977.db2.gz PAOKRMHFVZAYBK-AWEZNQCLSA-N 0 0 448.866 4.127 50 5 IIBARN O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012824096 527498513 /nfs/dbraw/zinc/49/85/13/527498513.db2.gz XCSVJRMEHLUMSM-UHFFFAOYSA-N 0 0 446.435 4.085 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(C)ccc2OC)c1=O ZINC000002399993 555775828 /nfs/dbraw/zinc/77/58/28/555775828.db2.gz ZWAYJCWINDNQFY-UHFFFAOYSA-N 0 0 443.507 4.027 50 5 IIBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000002436063 555778792 /nfs/dbraw/zinc/77/87/92/555778792.db2.gz RTCCSUURLUIJKT-UHFFFAOYSA-N 0 0 447.926 4.423 50 5 IIBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O ZINC000006491942 556091369 /nfs/dbraw/zinc/09/13/69/556091369.db2.gz NDHQVRYITFMYOS-OVCLIPMQSA-N 0 0 436.829 4.108 50 5 IIBARN COc1cc(/C=C/[N+](=O)[O-])cc(I)c1OCc1ccc(C)cc1 ZINC000009235754 556263492 /nfs/dbraw/zinc/26/34/92/556263492.db2.gz WNQFFPGZTDHYPF-BQYQJAHWSA-N 0 0 425.222 4.435 50 5 IIBARN COC(=O)[C@H](Cc1ccccc1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000097756885 556336859 /nfs/dbraw/zinc/33/68/59/556336859.db2.gz CDOZLHASYMLXIH-QFIPXVFZSA-N 0 0 446.459 4.218 50 5 IIBARN Nc1cc2oc3cc(=O)c(-c4ccc(O)cc4O)cc-3nc2cc1-c1ccc(O)cc1O ZINC000013346907 556502650 /nfs/dbraw/zinc/50/26/50/556502650.db2.gz ABNVFGQXCGFSFH-UHFFFAOYSA-N 0 0 428.400 4.031 50 5 aggregator IIBARN COc1cc(CCNC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)c([N+](=O)[O-])cc1OC ZINC000011080468 556521145 /nfs/dbraw/zinc/52/11/45/556521145.db2.gz XEJIEUSHVZHRQV-AWEZNQCLSA-N 0 0 437.496 4.191 50 5 IIBARN CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000032985960 556605456 /nfs/dbraw/zinc/60/54/56/556605456.db2.gz GDJIFIRTDMEFKX-UHFFFAOYSA-N 0 0 439.390 4.161 50 5 IIBARN Cc1nn(CC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)c(C)c1[N+](=O)[O-] ZINC000022986364 556652470 /nfs/dbraw/zinc/65/24/70/556652470.db2.gz PATFJZCENKAEEF-UHFFFAOYSA-N 0 0 430.468 4.208 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013646135 556705328 /nfs/dbraw/zinc/70/53/28/556705328.db2.gz USSFWXSVRRDCIU-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN COC(=O)c1cc(OC(=O)c2ccc([N+](=O)[O-])o2)c2c(c1)Oc1nc3ccccc3nc1O2 ZINC000096602180 556837853 /nfs/dbraw/zinc/83/78/53/556837853.db2.gz HQJUJHWDBYBWFE-UHFFFAOYSA-N 0 0 449.331 4.035 50 5 IIBARN CCOc1cc(/C=C\c2nc3cc([N+](=O)[O-])ccc3s2)ccc1OCC(=O)N(C)C ZINC000097993156 557002976 /nfs/dbraw/zinc/00/29/76/557002976.db2.gz HTQNSZWTMQAZHM-POHAHGRESA-N 0 0 427.482 4.241 50 5 IIBARN O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1ccccc1Cl ZINC000000673393 557132602 /nfs/dbraw/zinc/13/26/02/557132602.db2.gz IONHOVCAWCSAKO-UHFFFAOYSA-N 0 0 434.839 4.264 50 5 IIBARN C[C@H](Sc1cc(C(=O)NC2CC2)c2ccccc2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000024754331 557133821 /nfs/dbraw/zinc/13/38/21/557133821.db2.gz LBBZXAAJYNYUJW-ZDUSSCGKSA-N 0 0 436.493 4.155 50 5 IIBARN CC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)cc1 ZINC000023297588 557155429 /nfs/dbraw/zinc/15/54/29/557155429.db2.gz VZSUSRMCSLFASZ-UHFFFAOYSA-N 0 0 440.496 4.001 50 5 IIBARN O=C(CCn1cnc([N+](=O)[O-])c1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 ZINC000024912489 557217407 /nfs/dbraw/zinc/21/74/07/557217407.db2.gz JTIMFUOYEQLSOQ-UHFFFAOYSA-N 0 0 426.285 4.174 50 5 IIBARN Cc1nn(-c2ccccc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1=O ZINC000101278748 557266415 /nfs/dbraw/zinc/26/64/15/557266415.db2.gz IOQILMCBDVSYFY-UHFFFAOYSA-N 0 0 426.432 4.368 50 5 IIBARN CNc1ccc(C(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1[N+](=O)[O-] ZINC000023731761 557372607 /nfs/dbraw/zinc/37/26/07/557372607.db2.gz SGSZNKNJMWGQPN-UHFFFAOYSA-N 0 0 441.919 4.424 50 5 IIBARN O=C(NCc1cccs1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845319 557452890 /nfs/dbraw/zinc/45/28/90/557452890.db2.gz OOGUNRWBXHFDKC-UHFFFAOYSA-N 0 0 447.398 4.315 50 5 IIBARN CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC ZINC000000862094 557831887 /nfs/dbraw/zinc/83/18/87/557831887.db2.gz JRCYTWVEYINSFN-UHFFFAOYSA-N 0 0 425.514 4.475 50 5 IIBARN O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cn1)c1cccc([N+](=O)[O-])c1 ZINC000001141342 562920693 /nfs/dbraw/zinc/92/06/93/562920693.db2.gz XIJIUOOVUSUXHQ-UHFFFAOYSA-N 0 0 441.241 4.257 50 5 IIBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002427264 562927607 /nfs/dbraw/zinc/92/76/07/562927607.db2.gz QXTXPYIICNLTBY-CQSZACIVSA-N 0 0 427.464 4.042 50 5 IIBARN Cc1nc(-c2ccc(C)cc2)c(CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)s1 ZINC000002655859 562929468 /nfs/dbraw/zinc/92/94/68/562929468.db2.gz AEYFOOLBTNGWRK-UHFFFAOYSA-N 0 0 425.466 4.060 50 5 IIBARN COc1ccc(-c2noc(-c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000008586963 562950223 /nfs/dbraw/zinc/95/02/23/562950223.db2.gz JZOKTFOUJFLJDL-UHFFFAOYSA-N 0 0 433.424 4.336 50 5 IIBARN CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-] ZINC000008801970 562964314 /nfs/dbraw/zinc/96/43/14/562964314.db2.gz POQKMAYSCQZLGQ-UHFFFAOYSA-N 0 0 445.482 4.257 50 5 IIBARN COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000013130713 562984912 /nfs/dbraw/zinc/98/49/12/562984912.db2.gz KTQLQQCBMXSAIR-CPNJWEJPSA-N 0 0 447.447 4.022 50 5 IIBARN O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000000939598 568638008 /nfs/dbraw/zinc/63/80/08/568638008.db2.gz STAHKGNKLAIAAJ-AWEZNQCLSA-N 0 0 447.731 4.008 50 5 IIBARN CC(=O)Nc1ccc(NC(=O)COc2ccc(SC(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000001147266 568661064 /nfs/dbraw/zinc/66/10/64/568661064.db2.gz JLUZSFFDUWSLFO-UHFFFAOYSA-N 0 0 429.376 4.183 50 5 IIBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000001160573 568663991 /nfs/dbraw/zinc/66/39/91/568663991.db2.gz UKIBGHQMOLQGQA-QHCPKHFHSA-N 0 0 436.851 4.256 50 5 IIBARN Cc1ccc(-n2cnnc2SCC(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000025575332 568736217 /nfs/dbraw/zinc/73/62/17/568736217.db2.gz AYOOXQVWIXZUNQ-CQSZACIVSA-N 0 0 445.932 4.449 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl ZINC000001196735 568736553 /nfs/dbraw/zinc/73/65/53/568736553.db2.gz ADQVRNPFVXCSII-UHFFFAOYSA-N 0 0 437.905 4.112 50 5 IIBARN COC(=O)c1c2c(sc1NC(=O)CCCn1cc([N+](=O)[O-])cn1)C[C@H](C(C)(C)C)CC2 ZINC000001423437 568793168 /nfs/dbraw/zinc/79/31/68/568793168.db2.gz CPTGDNQZPZEXJB-CYBMUJFWSA-N 0 0 448.545 4.209 50 5 IIBARN COc1ccc(-n2c3nc4ccccc4nc3nc2-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000006148320 568846737 /nfs/dbraw/zinc/84/67/37/568846737.db2.gz WXNDTUZHMWBQEI-UHFFFAOYSA-N 0 0 442.391 4.461 50 5 IIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000016115276 568870884 /nfs/dbraw/zinc/87/08/84/568870884.db2.gz FIPPRVVRWRVOAF-UHFFFAOYSA-N 0 0 437.905 4.065 50 5 IIBARN COc1ccc(CCCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)c(C)c1 ZINC000016425627 568896850 /nfs/dbraw/zinc/89/68/50/568896850.db2.gz DEFPQJPPXWMTBD-UHFFFAOYSA-N 0 0 440.525 4.191 50 5 IIBARN Cc1cccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000035726298 568908526 /nfs/dbraw/zinc/90/85/26/568908526.db2.gz GWAQLINTOBYAFM-UHFFFAOYSA-N 0 0 427.526 4.352 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)n1 ZINC000002027779 568934680 /nfs/dbraw/zinc/93/46/80/568934680.db2.gz YJFIXCPKIGYWGK-UHFFFAOYSA-N 0 0 435.396 4.019 50 5 IIBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002028851 568934716 /nfs/dbraw/zinc/93/47/16/568934716.db2.gz JNOBYCFEIDNMMN-UHFFFAOYSA-N 0 0 436.376 4.217 50 5 IIBARN CCCc1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)cc1 ZINC000036619413 569124666 /nfs/dbraw/zinc/12/46/66/569124666.db2.gz OPERIWRIDLTKQX-OAHLLOKOSA-N 0 0 430.468 4.143 50 5 IIBARN CN(c1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 ZINC000013137129 569125685 /nfs/dbraw/zinc/12/56/85/569125685.db2.gz OSQIMIRHHXXGPL-UHFFFAOYSA-N 0 0 446.868 4.293 50 5 IIBARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]1c1ccc(F)cc1 ZINC000238900290 569137760 /nfs/dbraw/zinc/13/77/60/569137760.db2.gz IOVYATFMQVVEGT-BDTNDASRSA-N 0 0 447.422 4.093 50 5 IIBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N1CCCC[C@H]1C ZINC000013778693 569157009 /nfs/dbraw/zinc/15/70/09/569157009.db2.gz QXTYKSFYUCPGIR-OAHLLOKOSA-N 0 0 440.525 4.435 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3 ZINC000014318406 569158524 /nfs/dbraw/zinc/15/85/24/569158524.db2.gz LOAYTBUVYXPEDY-UHFFFAOYSA-N 0 0 443.484 4.174 50 5 IIBARN CN(C)c1cccc(C(=O)N(Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C2CCCC2)c1 ZINC000014576604 569159348 /nfs/dbraw/zinc/15/93/48/569159348.db2.gz RYKXNZYGSVRDEN-UHFFFAOYSA-N 0 0 435.484 4.296 50 5 IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1 ZINC000089969572 569169390 /nfs/dbraw/zinc/16/93/90/569169390.db2.gz HVEQYMOSJPEDTE-UHFFFAOYSA-N 0 0 426.450 4.029 50 5 IIBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCC)c3=O)cc1 ZINC000002234720 569211435 /nfs/dbraw/zinc/21/14/35/569211435.db2.gz GSCAUMIXKVMQOK-UHFFFAOYSA-N 0 0 441.491 4.260 50 5 IIBARN COc1ccccc1Cn1c2ncn(C3CCCC3)c(=O)c2c2nc3ccccc3nc21 ZINC000002253782 569216552 /nfs/dbraw/zinc/21/65/52/569216552.db2.gz LIMUDHLTGPWWCP-UHFFFAOYSA-N 0 0 425.492 4.466 50 5 IIBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)cc1 ZINC000002256023 569216876 /nfs/dbraw/zinc/21/68/76/569216876.db2.gz IUOHNKRCHZNOCH-LJQANCHMSA-N 0 0 439.519 4.333 50 5 IIBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3C[C@@H]3CCCO3)c2=O)cc1 ZINC000002256849 569217053 /nfs/dbraw/zinc/21/70/53/569217053.db2.gz CQXNVLUTRCWARU-IBGZPJMESA-N 0 0 439.519 4.139 50 5 IIBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nn1c(=O)c2ccccc2nc1-c1cccc(Cl)c1 ZINC000027528024 569263489 /nfs/dbraw/zinc/26/34/89/569263489.db2.gz NDCABJVTANOEMG-VAWYXSNFSA-N 0 0 446.850 4.409 50 5 IIBARN COc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccco2)c3=O)c1 ZINC000002313961 569272305 /nfs/dbraw/zinc/27/23/05/569272305.db2.gz SCYZMGBDUGZIET-UHFFFAOYSA-N 0 0 437.459 4.242 50 5 IIBARN COc1ccccc1-n1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c1=O ZINC000002373615 569289223 /nfs/dbraw/zinc/28/92/23/569289223.db2.gz KAKOKPVMCOSESB-UHFFFAOYSA-N 0 0 433.471 4.341 50 5 IIBARN CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])sc2c1 ZINC000009319392 569295491 /nfs/dbraw/zinc/29/54/91/569295491.db2.gz IWBFSMFELABLPR-UHFFFAOYSA-N 0 0 446.510 4.292 50 5 IIBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1 ZINC000009907500 569298463 /nfs/dbraw/zinc/29/84/63/569298463.db2.gz MLQCMVJIOMKVDL-UHFFFAOYSA-N 0 0 428.452 4.099 50 5 IIBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c1=O ZINC000002414139 569301300 /nfs/dbraw/zinc/30/13/00/569301300.db2.gz YUHKYWWWTFQEMO-UHFFFAOYSA-N 0 0 441.535 4.272 50 5 IIBARN O=C(Nc1cccc(COc2cccc(F)c2)c1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc21 ZINC000078777398 569318978 /nfs/dbraw/zinc/31/89/78/569318978.db2.gz XCMOAIHVRXNSLT-UHFFFAOYSA-N 0 0 433.395 4.407 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 ZINC000019631541 569324139 /nfs/dbraw/zinc/32/41/39/569324139.db2.gz AUNLCGUAATWYMO-ZQFKLAOWSA-N 0 0 440.455 4.174 50 5 IIBARN CCn1nc(C)c([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1 ZINC000095462923 569370315 /nfs/dbraw/zinc/37/03/15/569370315.db2.gz IFIBAGBTFQWAHH-UHFFFAOYSA-N 0 0 437.428 4.405 50 5 IIBARN CCOc1ccc(N2C(=O)c3cccc4c(NCCCOC)c([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000095470798 569371673 /nfs/dbraw/zinc/37/16/73/569371673.db2.gz OATXTVXLOJRGQP-UHFFFAOYSA-N 0 0 449.463 4.396 50 5 IIBARN COc1ccccc1N1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O ZINC000095470824 569371725 /nfs/dbraw/zinc/37/17/25/569371725.db2.gz CXMHILSTIMYMQK-UHFFFAOYSA-N 0 0 427.210 4.320 50 5 IIBARN O=C(CCc1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccco1 ZINC000096277402 569388747 /nfs/dbraw/zinc/38/87/47/569388747.db2.gz CBUCAFIHMVIUOZ-UHFFFAOYSA-N 0 0 446.463 4.442 50 5 IIBARN CC(C)CN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)Cc1ccc(F)cc1 ZINC000096290423 569390941 /nfs/dbraw/zinc/39/09/41/569390941.db2.gz KIAOBZXWQNWYEB-UHFFFAOYSA-N 0 0 426.448 4.054 50 5 IIBARN COc1ccccc1-n1c(=O)c2c(nc1SCc1ccc([N+](=O)[O-])cc1)CCS2 ZINC000002459471 569403490 /nfs/dbraw/zinc/40/34/90/569403490.db2.gz JJMRHVSTKSVWKQ-UHFFFAOYSA-N 0 0 427.507 4.090 50 5 IIBARN Cc1ccc(S(=O)(=O)c2nc(-c3cccc([N+](=O)[O-])c3)oc2N2CCCCC2)cc1 ZINC000002480324 569404953 /nfs/dbraw/zinc/40/49/53/569404953.db2.gz PRUHCEYPTZCQJO-UHFFFAOYSA-N 0 0 427.482 4.381 50 5 IIBARN O=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)(F)F)cc1 ZINC000002498569 569405687 /nfs/dbraw/zinc/40/56/87/569405687.db2.gz KLQZTTHDUFEJGG-UHFFFAOYSA-N 0 0 438.387 4.410 50 5 IIBARN CC(=O)Nc1cccc(NC(=O)COc2ccc(SC(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000002685293 569416730 /nfs/dbraw/zinc/41/67/30/569416730.db2.gz NVBGSDSILHJHMK-UHFFFAOYSA-N 0 0 429.376 4.183 50 5 IIBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2cccc3ccccc32)cc1 ZINC000002711766 569417570 /nfs/dbraw/zinc/41/75/70/569417570.db2.gz ILBPUFPNXHAGCL-UHFFFAOYSA-N 0 0 427.507 4.042 50 5 IIBARN O=[N+]([O-])c1ccc(CSC2=NCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000002711555 569417648 /nfs/dbraw/zinc/41/76/48/569417648.db2.gz PIZQPNFDLQEHBG-UHFFFAOYSA-N 0 0 427.507 4.042 50 5 IIBARN Cc1nn(Cc2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)c(C)c1[N+](=O)[O-] ZINC000002798034 569421643 /nfs/dbraw/zinc/42/16/43/569421643.db2.gz ZFJNLIOCIULXJB-CYBMUJFWSA-N 0 0 439.545 4.260 50 5 IIBARN CCCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000002823392 569422986 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O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc([N+](=O)[O-])cc1 ZINC000008441239 569464455 /nfs/dbraw/zinc/46/44/55/569464455.db2.gz UUYDXVYARXZNCK-UHFFFAOYSA-N 0 0 435.259 4.138 50 5 IIBARN Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)O2)cc1 ZINC000008442988 569464492 /nfs/dbraw/zinc/46/44/92/569464492.db2.gz DUHXNLLJWOHXOC-BKUYFWCQSA-N 0 0 428.400 4.467 50 5 IIBARN COc1ccc(C)cc1[C@@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] ZINC000008748220 569473161 /nfs/dbraw/zinc/47/31/61/569473161.db2.gz DBVJQDHLKHDFNP-VQIMIIECSA-N 0 0 443.500 4.355 50 5 IIBARN COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000008780167 569475568 /nfs/dbraw/zinc/47/55/68/569475568.db2.gz IMPKBKYCHITKJR-SNVBAGLBSA-N 0 0 440.378 4.020 50 5 IIBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(F)c([N+](=O)[O-])c2)c1=O ZINC000008871132 569480741 /nfs/dbraw/zinc/48/07/41/569480741.db2.gz ZSFRVNFNRGOZBN-GFCCVEGCSA-N 0 0 432.415 4.302 50 5 IIBARN CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000008872045 569480858 /nfs/dbraw/zinc/48/08/58/569480858.db2.gz LWCXIWHLPQZHIY-UHFFFAOYSA-N 0 0 442.409 4.056 50 5 IIBARN Cc1ccc(C)c(CN2c3ccccc3[C@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000008927817 569487333 /nfs/dbraw/zinc/48/73/33/569487333.db2.gz SHVUIIZCVKNFPE-RUZDIDTESA-N 0 0 430.460 4.219 50 5 IIBARN CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)nc(N)c32)CO1 ZINC000009010064 569496431 /nfs/dbraw/zinc/49/64/31/569496431.db2.gz RHDLDSFXDAISJK-UHFFFAOYSA-N 0 0 430.511 4.008 50 5 IIBARN NC(=S)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009086654 569500659 /nfs/dbraw/zinc/50/06/59/569500659.db2.gz QJRKKZNCCYNRRE-FQOLNDBWSA-N 0 0 437.481 4.343 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 ZINC000009125306 569504584 /nfs/dbraw/zinc/50/45/84/569504584.db2.gz AYNYURUGXCHPEB-ZDUSSCGKSA-N 0 0 437.452 4.005 50 5 IIBARN O=C(COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1)Nc1ccc(F)cc1 ZINC000040488346 569506889 /nfs/dbraw/zinc/50/68/89/569506889.db2.gz RMEADRXLJIQIRG-UHFFFAOYSA-N 0 0 434.383 4.468 50 5 IIBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(C[C@H]1CCCO1)C3=O ZINC000009185500 569510127 /nfs/dbraw/zinc/51/01/27/569510127.db2.gz NVDSPUKWHDYOCA-DYESRHJHSA-N 0 0 434.448 4.042 50 5 IIBARN CC(=O)n1c(S[C@H](C)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)nc2ccccc21 ZINC000009191696 569510616 /nfs/dbraw/zinc/51/06/16/569510616.db2.gz RAXNBVJFHHQWTG-SNVBAGLBSA-N 0 0 441.494 4.334 50 5 IIBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1Br ZINC000009284328 569519085 /nfs/dbraw/zinc/51/90/85/569519085.db2.gz GDQKPFXKXJODFW-UHFFFAOYSA-N 0 0 430.052 4.137 50 5 IIBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000009329302 569522924 /nfs/dbraw/zinc/52/29/24/569522924.db2.gz PRCPCZXBRYQAOC-IBGZPJMESA-N 0 0 433.807 4.499 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000009331621 569523063 /nfs/dbraw/zinc/52/30/63/569523063.db2.gz NFJLOKYKERBPCB-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(CSc1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1)Nc1ccccc1 ZINC000009364071 569525995 /nfs/dbraw/zinc/52/59/95/569525995.db2.gz UMJBQEZRPSQMSF-UHFFFAOYSA-N 0 0 449.901 4.083 50 5 IIBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc2c(c1)CCCC2 ZINC000009391429 569528940 /nfs/dbraw/zinc/52/89/40/569528940.db2.gz HYNGAVGKYBJMCH-UHFFFAOYSA-N 0 0 443.506 4.015 50 5 IIBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cccc(S(=O)(=O)N(C)C)c2)cc1 ZINC000009413111 569531675 /nfs/dbraw/zinc/53/16/75/569531675.db2.gz USTGDCPMGLPMFA-UHFFFAOYSA-N 0 0 442.493 4.100 50 5 IIBARN Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C[S@](=O)C3)c(C)c1 ZINC000009413761 569531850 /nfs/dbraw/zinc/53/18/50/569531850.db2.gz GJERWXRQLUXZFX-SSEXGKCCSA-N 0 0 444.900 4.065 50 5 IIBARN COc1ccc(CCNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000009509626 569542636 /nfs/dbraw/zinc/54/26/36/569542636.db2.gz PPWAZXVQVKTGDF-UHFFFAOYSA-N 0 0 427.482 4.059 50 5 IIBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 ZINC000009540129 569545728 /nfs/dbraw/zinc/54/57/28/569545728.db2.gz FWNJCTVXAWWWTA-HXUWFJFHSA-N 0 0 436.399 4.261 50 5 IIBARN CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000009552380 569546742 /nfs/dbraw/zinc/54/67/42/569546742.db2.gz AILIKIATABHSDP-PPOCWRSBSA-N 0 0 448.859 4.239 50 5 IIBARN O=c1c2c(nc(SCc3cccc([N+](=O)[O-])c3)n1CCc1ccccc1)CCS2 ZINC000009602699 569551739 /nfs/dbraw/zinc/55/17/39/569551739.db2.gz UPIJIPWVATYZSD-UHFFFAOYSA-N 0 0 425.535 4.335 50 5 IIBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000009630555 569553677 /nfs/dbraw/zinc/55/36/77/569553677.db2.gz XUECRHJEVZQHJS-UHFFFAOYSA-N 0 0 435.465 4.475 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1c(C)cc(Br)cc1Cl ZINC000009631969 569553866 /nfs/dbraw/zinc/55/38/66/569553866.db2.gz BBRZPAXWBKIOTP-UHFFFAOYSA-N 0 0 429.654 4.345 50 5 IIBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)OCc1ccc(Cl)c(Cl)c1 ZINC000009705567 569561441 /nfs/dbraw/zinc/56/14/41/569561441.db2.gz IUEHPZAVIWLDEA-UHFFFAOYSA-N 0 0 425.224 4.333 50 5 IIBARN COc1ccc(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1OC ZINC000009715201 569563041 /nfs/dbraw/zinc/56/30/41/569563041.db2.gz IMOXVJAKOYJHMQ-UHFFFAOYSA-N 0 0 443.481 4.025 50 5 IIBARN O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc3ccccc3c2)c2ncccc12 ZINC000009892005 569572956 /nfs/dbraw/zinc/57/29/56/569572956.db2.gz OWEDYURRPCZHKS-UHFFFAOYSA-N 0 0 436.493 4.077 50 5 IIBARN CCc1ccc(Nc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)s2)cc1 ZINC000009963957 569575871 /nfs/dbraw/zinc/57/58/71/569575871.db2.gz HHEXFAIGHJAKSV-UHFFFAOYSA-N 0 0 445.526 4.492 50 5 IIBARN O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000010488141 569582501 /nfs/dbraw/zinc/58/25/01/569582501.db2.gz KGEDLPAAWDKELI-UHFFFAOYSA-N 0 0 427.464 4.323 50 5 IIBARN O=C(NC(=S)Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000013946317 569583571 /nfs/dbraw/zinc/58/35/71/569583571.db2.gz AFAPXEJSAYIYLL-UHFFFAOYSA-N 0 0 441.538 4.322 50 5 IIBARN COc1ccc(NC(=O)CSc2ncnc3sc4c(c32)CC[C@H](C)C4)c([N+](=O)[O-])c1 ZINC000006166130 193887625 /nfs/dbraw/zinc/88/76/25/193887625.db2.gz YNZUITXYNFUCLK-NSHDSACASA-N 0 0 444.538 4.464 50 5 IIBARN O=C(C1CCCC1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CCc1ccccc1 ZINC000096276245 193952133 /nfs/dbraw/zinc/95/21/33/193952133.db2.gz NYABLLPACLFCTI-UHFFFAOYSA-N 0 0 434.496 4.449 50 5 IIBARN Cc1ccc(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000008626613 132288857 /nfs/dbraw/zinc/28/88/57/132288857.db2.gz RHYASKAJZRWLEV-UHFFFAOYSA-N 0 0 439.459 4.363 50 5 IIBARN O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000008916841 132298237 /nfs/dbraw/zinc/29/82/37/132298237.db2.gz NOEVZNFKBJNRGE-UHFFFAOYSA-N 0 0 448.498 4.351 50 5 IIBARN O=C1N(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1 ZINC000010273489 132335370 /nfs/dbraw/zinc/33/53/70/132335370.db2.gz UHJCNDZIHDUCAD-UHFFFAOYSA-N 0 0 427.413 4.069 50 5 IIBARN CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3)O2)cc(Cl)cc1[N+](=O)[O-] ZINC000021092589 519758550 /nfs/dbraw/zinc/75/85/50/519758550.db2.gz SWMBNDRSXJQIKF-SFHVURJKSA-N 0 0 438.223 4.066 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000022023049 520399284 /nfs/dbraw/zinc/39/92/84/520399284.db2.gz IBBPFABPUAVVBO-HZAJZGSKSA-N 0 0 435.480 4.394 50 5 IIBARN CC1CCN(Cc2csc(NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)n2)CC1 ZINC000012737014 521024932 /nfs/dbraw/zinc/02/49/32/521024932.db2.gz KUIPVUNPDWGLTN-UHFFFAOYSA-N 0 0 446.576 4.482 50 5 IIBARN CNc1ccc(C(=O)c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1[N+](=O)[O-] ZINC000012552324 522602070 /nfs/dbraw/zinc/60/20/70/522602070.db2.gz GXNCBLUVGMSUBL-UHFFFAOYSA-N 0 0 442.475 4.321 50 5 IIBARN COc1cc(NC(=O)CSc2nc(C)nc3sc4c(c32)CCC4)c(C)cc1[N+](=O)[O-] ZINC000012542687 522666480 /nfs/dbraw/zinc/66/64/80/522666480.db2.gz JBZCBKXDUQLBHK-UHFFFAOYSA-N 0 0 444.538 4.444 50 5 IIBARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1 ZINC000013145844 523652286 /nfs/dbraw/zinc/65/22/86/523652286.db2.gz GYWGHDGXMOJNCI-UHFFFAOYSA-N 0 0 426.454 4.064 50 5 IIBARN CCc1c(C)nc(-c2cccc(C)c2)nc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000035889730 523710812 /nfs/dbraw/zinc/71/08/12/523710812.db2.gz SFOLPAKDWXDXNN-UHFFFAOYSA-N 0 0 445.523 4.193 50 5 IIBARN COCCNc1ccc(C(=O)Nc2ccc(C(=O)N(C)c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000016474409 523962945 /nfs/dbraw/zinc/96/29/45/523962945.db2.gz LFJFAPOUSLRDHI-UHFFFAOYSA-N 0 0 448.479 4.182 50 5 IIBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@H](C)c2ccc(CC(C)C)cc2)cc1OC ZINC000012920749 524041115 /nfs/dbraw/zinc/04/11/15/524041115.db2.gz JAGIREOGOQWVBU-MRXNPFEDSA-N 0 0 430.501 4.318 50 5 IIBARN COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1 ZINC000015830102 525409282 /nfs/dbraw/zinc/40/92/82/525409282.db2.gz HWYLWWYPZFTVIX-HXUWFJFHSA-N 0 0 439.512 4.192 50 5 IIBARN Cc1ccc(C(=O)N2CCN(c3nc(-c4cccc(F)c4)nc(C)c3C)CC2)cc1[N+](=O)[O-] ZINC000035890321 526115611 /nfs/dbraw/zinc/11/56/11/526115611.db2.gz IWBJHAPDKKSYBP-UHFFFAOYSA-N 0 0 449.486 4.079 50 5 IIBARN O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022906615 526492946 /nfs/dbraw/zinc/49/29/46/526492946.db2.gz FKHHEIPWKMVUPH-QFIPXVFZSA-N 0 0 436.899 4.173 50 5 IIBARN O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000012854946 526499252 /nfs/dbraw/zinc/49/92/52/526499252.db2.gz MSBZIYYFYKHYTH-ZLRLJRRKSA-N 0 0 428.444 4.351 50 5 IIBARN Cc1nc(CCNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cs1 ZINC000012557170 526829612 /nfs/dbraw/zinc/82/96/12/526829612.db2.gz LLKXTXGYYRECEB-UHFFFAOYSA-N 0 0 446.554 4.432 50 5 IIBARN O=C(CNC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)Nc1ccc(F)c(F)c1F ZINC000012565178 526858095 /nfs/dbraw/zinc/85/80/95/526858095.db2.gz YFCRLGHTCWYKFY-UHFFFAOYSA-N 0 0 444.369 4.124 50 5 IIBARN O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc21)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000012540184 526911393 /nfs/dbraw/zinc/91/13/93/526911393.db2.gz FLYWAQAIUWUJKF-UHFFFAOYSA-N 0 0 435.367 4.338 50 5 IIBARN O=C(Nc1cc(F)cc(F)c1)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000020664606 527123367 /nfs/dbraw/zinc/12/33/67/527123367.db2.gz ICSFHPVUWBWZPC-UHFFFAOYSA-N 0 0 427.363 4.466 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000012339830 527261425 /nfs/dbraw/zinc/26/14/25/527261425.db2.gz ORYIDPDQYDBZQA-UHFFFAOYSA-N 0 0 430.380 4.003 50 5 IIBARN O=c1c(Cl)c(NCCNc2ccc([N+](=O)[O-])cc2)cnn1C12CC3CC(CC(C3)C1)C2 ZINC000009891898 527452039 /nfs/dbraw/zinc/45/20/39/527452039.db2.gz YCGXSBVUTCZYAU-UHFFFAOYSA-N 0 0 443.935 4.254 50 5 IIBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccc(I)c1 ZINC000012653628 527515955 /nfs/dbraw/zinc/51/59/55/527515955.db2.gz OEWVCVKMEMHXGT-UHFFFAOYSA-N 0 0 425.207 4.061 50 5 IIBARN COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)c([N+](=O)[O-])c1 ZINC000013142726 536731290 /nfs/dbraw/zinc/73/12/90/536731290.db2.gz ZMIRPKQRKYFMDH-UHFFFAOYSA-N 0 0 436.468 4.164 50 5 aggregator IIBARN O=c1c2ccccc2oc2nc(-c3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c(=O)c12 ZINC000002214603 555758644 /nfs/dbraw/zinc/75/86/44/555758644.db2.gz YLCXIPDBEJBARV-UHFFFAOYSA-N 0 0 439.427 4.321 50 5 IIBARN CC(C)C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cccc3cccc(c32)C1=O ZINC000006135095 556076595 /nfs/dbraw/zinc/07/65/95/556076595.db2.gz GVSXCABKYYIVEL-FQEVSTJZSA-N 0 0 431.448 4.397 50 5 IIBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccccc2F)cc1 ZINC000002438197 556099563 /nfs/dbraw/zinc/09/95/63/556099563.db2.gz TWOGWTRZYZBOST-UHFFFAOYSA-N 0 0 428.419 4.366 50 5 IIBARN Cc1ccnc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)c1 ZINC000033013644 556663153 /nfs/dbraw/zinc/66/31/53/556663153.db2.gz IVQPBMMKZZXMAM-UHFFFAOYSA-N 0 0 446.492 4.277 50 5 IIBARN Cc1ccc(C(=O)Nc2cc(NC(=O)CN3CCCC[C@H]3C)ccc2F)cc1[N+](=O)[O-] ZINC000032931689 556674838 /nfs/dbraw/zinc/67/48/38/556674838.db2.gz RRNWDJSHZYDHLZ-OAHLLOKOSA-N 0 0 428.464 4.108 50 5 IIBARN Cc1ccc(-c2csc3ncn(CC(=O)N(C)c4ccc([N+](=O)[O-])cc4)c(=O)c23)s1 ZINC000010665383 556912474 /nfs/dbraw/zinc/91/24/74/556912474.db2.gz WPTPIJSUSYHCRQ-UHFFFAOYSA-N 0 0 440.506 4.066 50 5 IIBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-] ZINC000013946313 556974564 /nfs/dbraw/zinc/97/45/64/556974564.db2.gz AEUBPJAIDFEXFD-UHFFFAOYSA-N 0 0 442.266 4.022 50 5 IIBARN Cc1nc(NCc2ccc(Br)c([N+](=O)[O-])c2)ccc1I ZINC000097162783 556993989 /nfs/dbraw/zinc/99/39/89/556993989.db2.gz BHDOTZOFRWXXTJ-UHFFFAOYSA-N 0 0 448.058 4.277 50 5 IIBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1S[C@@H](C)C(=O)N1CCCC1 ZINC000010734717 557022036 /nfs/dbraw/zinc/02/20/36/557022036.db2.gz IEKKSEBQOAMQPZ-AWEZNQCLSA-N 0 0 426.498 4.045 50 5 IIBARN Cc1ccc(-c2noc(CCCN3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 ZINC000024661010 557122384 /nfs/dbraw/zinc/12/23/84/557122384.db2.gz WIHQSNUYPBCSKH-UHFFFAOYSA-N 0 0 441.919 4.361 50 5 IIBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)Nc1nccs1 ZINC000604404085 557246935 /nfs/dbraw/zinc/24/69/35/557246935.db2.gz CAMSKGFVSCTRCF-UHFFFAOYSA-N 0 0 426.457 4.066 50 5 biogenic IIBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1C1CCCCC1)c2=O ZINC000100680786 557269319 /nfs/dbraw/zinc/26/93/19/557269319.db2.gz PVURKSMDDDKGQP-UHFFFAOYSA-N 0 0 433.556 4.005 50 5 IIBARN O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1F ZINC000014014876 557277446 /nfs/dbraw/zinc/27/74/46/557277446.db2.gz PSQUZDTUNKPTTD-UHFFFAOYSA-N 0 0 444.466 4.488 50 5 IIBARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]1c1cccs1 ZINC000101880184 557304336 /nfs/dbraw/zinc/30/43/36/557304336.db2.gz OCTBGNLBMWPCNX-ZCNNSNEGSA-N 0 0 435.461 4.016 50 5 IIBARN CCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000103194371 557427082 /nfs/dbraw/zinc/42/70/82/557427082.db2.gz AJDFEJNAVUIPDX-UHFFFAOYSA-N 0 0 444.875 4.158 50 5 IIBARN O=[N+]([O-])c1cccc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)c1 ZINC000000855111 557831241 /nfs/dbraw/zinc/83/12/41/557831241.db2.gz LALOCMSJIAJXBE-NRFANRHFSA-N 0 0 426.519 4.283 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000229922196 557833919 /nfs/dbraw/zinc/83/39/19/557833919.db2.gz LCMWRHVBRKMAMK-PWRODBHTSA-N 0 0 449.850 4.299 50 5 IIBARN CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCCC)cc1 ZINC000008687556 562963064 /nfs/dbraw/zinc/96/30/64/562963064.db2.gz CYEMKRLPVRPCLD-PGMHBOJBSA-N 0 0 426.469 4.498 50 5 aggregator IIBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001109901 568658000 /nfs/dbraw/zinc/65/80/00/568658000.db2.gz UVAPQCLDDCSBJM-UHFFFAOYSA-N 0 0 425.466 4.062 50 5 IIBARN CCOc1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2CC)cc1 ZINC000001128203 568659965 /nfs/dbraw/zinc/65/99/65/568659965.db2.gz OFEBXPQYDDHHPY-UHFFFAOYSA-N 0 0 427.486 4.003 50 5 IIBARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000001158668 568662794 /nfs/dbraw/zinc/66/27/94/568662794.db2.gz HMJFXRRBTVALCJ-GOSISDBHSA-N 0 0 430.917 4.297 50 5 IIBARN O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015192803 568732029 /nfs/dbraw/zinc/73/20/29/568732029.db2.gz ZGKXHLFDFBNVME-UHFFFAOYSA-N 0 0 428.901 4.334 50 5 IIBARN Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1 ZINC000015188555 568732215 /nfs/dbraw/zinc/73/22/15/568732215.db2.gz RLYACMOLHKCBND-QHCPKHFHSA-N 0 0 428.496 4.409 50 5 IIBARN Cc1cc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1ccccc1 ZINC000001172454 568732378 /nfs/dbraw/zinc/73/23/78/568732378.db2.gz UKBDIHJVRWACAK-UHFFFAOYSA-N 0 0 434.477 4.282 50 5 IIBARN Cc1cccc(C)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001176496 568732553 /nfs/dbraw/zinc/73/25/53/568732553.db2.gz XNIVOLGNGHQZNO-FQEVSTJZSA-N 0 0 443.459 4.058 50 5 IIBARN O=C(Nc1ccc(O)cc1)C1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000084519314 568798399 /nfs/dbraw/zinc/79/83/99/568798399.db2.gz CLYMFGZANRHNOU-UHFFFAOYSA-N 0 0 445.475 4.387 50 5 IIBARN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)C1 ZINC000015614970 568799492 /nfs/dbraw/zinc/79/94/92/568799492.db2.gz UHNBBVJZUHVPTL-OAHLLOKOSA-N 0 0 432.473 4.300 50 5 IIBARN C[C@@H](Nc1ccc(C(=O)NCC2(CCO)CCCCC2)cc1[N+](=O)[O-])c1ccccn1 ZINC000084661067 568799763 /nfs/dbraw/zinc/79/97/63/568799763.db2.gz QMDCERKYZUKGLJ-QGZVFWFLSA-N 0 0 426.517 4.226 50 5 IIBARN Cc1ccc(OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])n1 ZINC000006059105 568819670 /nfs/dbraw/zinc/81/96/70/568819670.db2.gz HVHHWOGDMQIBHK-UHFFFAOYSA-N 0 0 430.282 4.104 50 5 IIBARN Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000001510974 568836633 /nfs/dbraw/zinc/83/66/33/568836633.db2.gz UOANOUVVNXXQNH-UHFFFAOYSA-N 0 0 443.459 4.155 50 5 IIBARN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000137469955 568844883 /nfs/dbraw/zinc/84/48/83/568844883.db2.gz BAOOYJHBRZQXGB-RJGXRXQPSA-N 0 0 443.459 4.208 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137809027 568893452 /nfs/dbraw/zinc/89/34/52/568893452.db2.gz ZZNCQVJBBNCZSD-PCCBWWKXSA-N 0 0 449.850 4.299 50 5 IIBARN COc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000016424827 568896818 /nfs/dbraw/zinc/89/68/18/568896818.db2.gz BKTBDJRLWHPLPO-UHFFFAOYSA-N 0 0 429.436 4.163 50 5 IIBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1ccccn1 ZINC000008792232 568927104 /nfs/dbraw/zinc/92/71/04/568927104.db2.gz GVVZKQXYKJOGLZ-INIZCTEOSA-N 0 0 448.482 4.071 50 5 biogenic IIBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC1CCCC1 ZINC000008792250 568927176 /nfs/dbraw/zinc/92/71/76/568927176.db2.gz IWLXWMOPLSYGOL-HNNXBMFYSA-N 0 0 425.488 4.418 50 5 biogenic IIBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCc1ccncc1 ZINC000008792188 568927207 /nfs/dbraw/zinc/92/72/07/568927207.db2.gz VPRJVVRSQGGNKJ-INIZCTEOSA-N 0 0 448.482 4.071 50 5 biogenic IIBARN CCOc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002068568 568941370 /nfs/dbraw/zinc/94/13/70/568941370.db2.gz GSIHRDBJHDKSOS-LZYBPNLTSA-N 0 0 431.382 4.018 50 5 IIBARN CCOc1ccc2cc([C@@H]3OC(c4ccc([N+](=O)[O-])cc4)=NN3C(C)=O)c(Cl)nc2c1 ZINC000064819654 568966550 /nfs/dbraw/zinc/96/65/50/568966550.db2.gz MEBFAVDDVZGFOC-NRFANRHFSA-N 0 0 440.843 4.434 50 5 IIBARN COc1cc(OC)cc(N(Cc2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000036247074 568982115 /nfs/dbraw/zinc/98/21/15/568982115.db2.gz RDVIDYHEXMVDPW-UHFFFAOYSA-N 0 0 442.493 4.316 50 5 IIBARN COc1ccc(CN(c2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247513 568982271 /nfs/dbraw/zinc/98/22/71/568982271.db2.gz OIJBQHYFSIDDNU-UHFFFAOYSA-N 0 0 446.456 4.147 50 5 IIBARN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006878377 569094691 /nfs/dbraw/zinc/09/46/91/569094691.db2.gz PHTDHEJGAYHQDR-UHFFFAOYSA-N 0 0 447.904 4.169 50 5 IIBARN O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000036394976 569098693 /nfs/dbraw/zinc/09/86/93/569098693.db2.gz HPCMLDQGODRHPT-UHFFFAOYSA-N 0 0 428.798 4.061 50 5 IIBARN COc1ccc(C(=O)N[C@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)cc1[N+](=O)[O-] ZINC000170606022 569143921 /nfs/dbraw/zinc/14/39/21/569143921.db2.gz PXDOJINQWOYIDE-LLVKDONJSA-N 0 0 445.273 4.247 50 5 IIBARN O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000010499882 569154800 /nfs/dbraw/zinc/15/48/00/569154800.db2.gz CPLHFHOPFYIOAF-UHFFFAOYSA-N 0 0 444.900 4.461 50 5 IIBARN CNc1ccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-] ZINC000014502372 569159208 /nfs/dbraw/zinc/15/92/08/569159208.db2.gz FUAHDPGJCSDNQS-UHFFFAOYSA-N 0 0 441.491 4.478 50 5 IIBARN CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000017101908 569173342 /nfs/dbraw/zinc/17/33/42/569173342.db2.gz GVWJKMWQGXWLOO-SFHVURJKSA-N 0 0 438.311 4.408 50 5 IIBARN CC(C)OC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000002081295 569177200 /nfs/dbraw/zinc/17/72/00/569177200.db2.gz XIAIUTXFLUPFNH-UHFFFAOYSA-N 0 0 433.442 4.261 50 5 IIBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000002091848 569178534 /nfs/dbraw/zinc/17/85/34/569178534.db2.gz XHDWIANYVFLUNT-UHFFFAOYSA-N 0 0 433.442 4.262 50 5 IIBARN COc1ccc2c3ccc(OC(=O)CCNC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000002150459 569187298 /nfs/dbraw/zinc/18/72/98/569187298.db2.gz CEYDPVCGZAWQFE-UHFFFAOYSA-N 0 0 427.453 4.083 50 5 biogenic IIBARN CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000037576614 569201459 /nfs/dbraw/zinc/20/14/59/569201459.db2.gz HXCPRZGDUUITOS-KRWDZBQOSA-N 0 0 430.407 4.226 50 5 IIBARN CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(C(=O)N2CCCC2)cc1 ZINC000027423180 569212870 /nfs/dbraw/zinc/21/28/70/569212870.db2.gz YNBKNEKURMOZGU-UHFFFAOYSA-N 0 0 425.485 4.034 50 5 IIBARN COCCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccccc1Cl)c2=O ZINC000002251080 569213949 /nfs/dbraw/zinc/21/39/49/569213949.db2.gz FFLIMAIAJGLZLG-UHFFFAOYSA-N 0 0 447.926 4.341 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc4c(c3)OCO4)c2ncn1C1CCCC1 ZINC000002247220 569214603 /nfs/dbraw/zinc/21/46/03/569214603.db2.gz UGQMSSKFOGAAKN-UHFFFAOYSA-N 0 0 439.475 4.187 50 5 IIBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)c1 ZINC000002254143 569216689 /nfs/dbraw/zinc/21/66/89/569216689.db2.gz INKUGQPWRJOQAU-SFHVURJKSA-N 0 0 425.492 4.079 50 5 IIBARN O=C(c1cccc([N+](=O)[O-])c1)n1nc(NCc2cccs2)nc1NCc1cccs1 ZINC000008768610 569290354 /nfs/dbraw/zinc/29/03/54/569290354.db2.gz PYRYYUOMKWGIPH-UHFFFAOYSA-N 0 0 440.510 4.222 50 5 IIBARN Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1S(=O)(=O)N1CCCCCC1 ZINC000008944145 569292562 /nfs/dbraw/zinc/29/25/62/569292562.db2.gz RNTSAPBPPJMKKQ-UHFFFAOYSA-N 0 0 431.514 4.029 50 5 IIBARN C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C(N)=O)C1 ZINC000009341497 569295667 /nfs/dbraw/zinc/29/56/67/569295667.db2.gz VKZHRZGJBIAQMC-NSHDSACASA-N 0 0 425.466 4.392 50 5 IIBARN CCc1nnc(NC(=O)c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1 ZINC000009426435 569296065 /nfs/dbraw/zinc/29/60/65/569296065.db2.gz KSGTZYIASLAFOU-UHFFFAOYSA-N 0 0 431.861 4.167 50 5 IIBARN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000009434420 569296158 /nfs/dbraw/zinc/29/61/58/569296158.db2.gz ADOPPQRTFKMNEE-UHFFFAOYSA-N 0 0 441.465 4.047 50 5 IIBARN O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c(C(F)(F)F)c1 ZINC000009554193 569297326 /nfs/dbraw/zinc/29/73/26/569297326.db2.gz JSVAAEQKBVFWBY-UHFFFAOYSA-N 0 0 439.415 4.157 50 5 IIBARN Cc1nc2c3c4c(sc3n3c(SCc5ccccc5)nnc3n2n1)COC(C)(C)C4 ZINC000002423317 569302256 /nfs/dbraw/zinc/30/22/56/569302256.db2.gz PUCRDGHWTJHARP-UHFFFAOYSA-N 0 0 436.566 4.439 50 5 IIBARN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-] ZINC000013042551 569308304 /nfs/dbraw/zinc/30/83/04/569308304.db2.gz ZIUSWGREUHEXSE-UHFFFAOYSA-N 0 0 442.859 4.155 50 5 IIBARN Cc1ccc(N2CCOC2=O)cc1NC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000078947386 569320359 /nfs/dbraw/zinc/32/03/59/569320359.db2.gz LVYHBHARQIABBS-OAHLLOKOSA-N 0 0 438.484 4.348 50 5 IIBARN Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000020130955 569335236 /nfs/dbraw/zinc/33/52/36/569335236.db2.gz LBORQWCRALXSNB-UHFFFAOYSA-N 0 0 441.896 4.441 50 5 IIBARN O=[N+]([O-])c1cccnc1N1CCC[C@H]1c1nc(Cc2ccc(Br)cc2)no1 ZINC000095394835 569363534 /nfs/dbraw/zinc/36/35/34/569363534.db2.gz BUQACNMTEZJKTR-HNNXBMFYSA-N 0 0 430.262 4.068 50 5 IIBARN Cc1nn(CCCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)c(C)c1[N+](=O)[O-] ZINC000002601679 569410168 /nfs/dbraw/zinc/41/01/68/569410168.db2.gz UXTBDTMQHZHJTO-UHFFFAOYSA-N 0 0 448.545 4.333 50 5 IIBARN COc1cc(NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)ccc1OC(F)F ZINC000002796566 569421726 /nfs/dbraw/zinc/42/17/26/569421726.db2.gz MVBMKTRWBYIDAC-UHFFFAOYSA-N 0 0 446.410 4.319 50 5 IIBARN Cc1nn(Cc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)cc2)c(C)c1[N+](=O)[O-] ZINC000002808391 569422393 /nfs/dbraw/zinc/42/23/93/569422393.db2.gz WFCREBDPRVDHAY-UHFFFAOYSA-N 0 0 433.497 4.393 50 5 IIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 ZINC000002836524 569423124 /nfs/dbraw/zinc/42/31/24/569423124.db2.gz YWWBVWGLENIADF-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1 ZINC000002865694 569423598 /nfs/dbraw/zinc/42/35/98/569423598.db2.gz ACNAMRWTHBIBEM-UHFFFAOYSA-N 0 0 447.472 4.278 50 5 IIBARN Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)c1 ZINC000003000282 569434998 /nfs/dbraw/zinc/43/49/98/569434998.db2.gz VPDONHBFGZIBKE-UHFFFAOYSA-N 0 0 443.510 4.046 50 5 IIBARN Cc1cc(NC(=O)CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2C)n1 ZINC000057435509 569435018 /nfs/dbraw/zinc/43/50/18/569435018.db2.gz PRUMHSIANRCOPC-UHFFFAOYSA-N 0 0 427.892 4.121 50 5 IIBARN CC(=O)c1ccc(O[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000003019077 569435580 /nfs/dbraw/zinc/43/55/80/569435580.db2.gz SKPMKOCZKRAPBL-INIZCTEOSA-N 0 0 431.659 4.303 50 5 IIBARN CCOC(=O)[C@@H]([C@@H](C)CC)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033667 569437865 /nfs/dbraw/zinc/43/78/65/569437865.db2.gz HLDSUUOWHLSNEX-LAUBAEHRSA-N 0 0 448.541 4.072 50 5 IIBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1Cc1ccccc1 ZINC000003309728 569445435 /nfs/dbraw/zinc/44/54/35/569445435.db2.gz WPJMYENVVJSOTI-UHFFFAOYSA-N 0 0 446.492 4.113 50 5 IIBARN Cc1ccc(N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1C ZINC000008427224 569464126 /nfs/dbraw/zinc/46/41/26/569464126.db2.gz ZLHUWUOUKKKCRT-UHFFFAOYSA-N 0 0 439.493 4.046 50 5 IIBARN Cc1nc2cc(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3C)ccc2n1-c1ccccc1 ZINC000008706428 569470505 /nfs/dbraw/zinc/47/05/05/569470505.db2.gz KPUUDGADCBCUMZ-UHFFFAOYSA-N 0 0 444.447 4.346 50 5 IIBARN COc1cccc(-c2c(=O)c3ccccc3n(C)c2NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009009858 569496456 /nfs/dbraw/zinc/49/64/56/569496456.db2.gz NQHWNQWYIJNGIO-UHFFFAOYSA-N 0 0 429.432 4.375 50 5 IIBARN Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009015905 569496797 /nfs/dbraw/zinc/49/67/97/569496797.db2.gz HALXTZNUEOZLPP-NRFANRHFSA-N 0 0 427.416 4.463 50 5 IIBARN NC(=S)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009086694 569500705 /nfs/dbraw/zinc/50/07/05/569500705.db2.gz MWRKTQNPVMHMCZ-HRQWZESXSA-N 0 0 437.481 4.343 50 5 IIBARN COc1ccc([C@@]2(C)NC(=O)N(Cc3nc4ccccc4c4ccccc34)C2=O)cc1OC ZINC000009118672 569503377 /nfs/dbraw/zinc/50/33/77/569503377.db2.gz PWZKIWYNZYFQLX-AREMUKBSSA-N 0 0 441.487 4.372 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 ZINC000009125305 569504570 /nfs/dbraw/zinc/50/45/70/569504570.db2.gz AYNYURUGXCHPEB-CYBMUJFWSA-N 0 0 437.452 4.005 50 5 IIBARN Cc1nc2ccc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)cc2s1 ZINC000009125227 569504585 /nfs/dbraw/zinc/50/45/85/569504585.db2.gz XSHFTYLHWDKJOU-UHFFFAOYSA-N 0 0 426.483 4.045 50 5 IIBARN O=C(CSCc1ccccc1)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2 ZINC000009390993 569528805 /nfs/dbraw/zinc/52/88/05/569528805.db2.gz PQNLVRMZFXUAMA-UHFFFAOYSA-N 0 0 426.523 4.399 50 5 IIBARN Cc1cc(C)c(-c2csc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000009508045 569542166 /nfs/dbraw/zinc/54/21/66/569542166.db2.gz QYQKMQFVMGUKAP-UHFFFAOYSA-N 0 0 438.509 4.402 50 5 IIBARN Cc1ccc(NC(=O)Cc2sc(-c3ccc(Br)cc3)nc2O)c([N+](=O)[O-])c1 ZINC000009509468 569542568 /nfs/dbraw/zinc/54/25/68/569542568.db2.gz BBTVPTKGWWGIGI-HNNXBMFYSA-N 0 0 448.298 4.083 50 5 IIBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](NCc1cccnc1)c1ccccc1 ZINC000009540652 569545831 /nfs/dbraw/zinc/54/58/31/569545831.db2.gz IVCQCROZOJEZKO-LJQANCHMSA-N 0 0 441.285 4.222 50 5 IIBARN Cc1ccc(C2=N/C(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)C(=O)O2)cc1C ZINC000009561859 569547233 /nfs/dbraw/zinc/54/72/33/569547233.db2.gz TUGQEGFKEFNUJS-BOPFTXTBSA-N 0 0 432.461 4.497 50 5 IIBARN CC(=O)c1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)c1 ZINC000009613152 569552950 /nfs/dbraw/zinc/55/29/50/569552950.db2.gz BAPUTQAVLDTJLU-UHFFFAOYSA-N 0 0 447.447 4.205 50 5 IIBARN O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000009730466 569564465 /nfs/dbraw/zinc/56/44/65/569564465.db2.gz OZXRRBYAUVDCLZ-UHFFFAOYSA-N 0 0 443.467 4.018 50 5 IIBARN O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000009849828 569571367 /nfs/dbraw/zinc/57/13/67/569571367.db2.gz AAZRJEZEZCSDTK-UHFFFAOYSA-N 0 0 425.510 4.428 50 5 IIBARN COc1cccc(-c2nc(COC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)cs2)c1OC ZINC000010051433 569577506 /nfs/dbraw/zinc/57/75/06/569577506.db2.gz UZDXSBBLBTUEOL-UHFFFAOYSA-N 0 0 443.481 4.159 50 5 IIBARN Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)o2)cc1 ZINC000010045115 569577537 /nfs/dbraw/zinc/57/75/37/569577537.db2.gz KHWZXUGPUFFUNZ-UHFFFAOYSA-N 0 0 443.843 4.326 50 5 IIBARN CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000010248323 569579797 /nfs/dbraw/zinc/57/97/97/569579797.db2.gz FFGIREHFHLJKKE-UHFFFAOYSA-N 0 0 431.754 4.104 50 5 IIBARN COc1ccccc1OCCn1c2ccccc2nc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009190365 569584796 /nfs/dbraw/zinc/58/47/96/569584796.db2.gz FKDUSHCPMWXAGO-UHFFFAOYSA-N 0 0 432.436 4.284 50 5 IIBARN CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000006077859 193877735 /nfs/dbraw/zinc/87/77/35/193877735.db2.gz MKMXNDYKPLUMDU-ZDUSSCGKSA-N 0 0 441.768 4.274 50 5 IIBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000003044984 132260963 /nfs/dbraw/zinc/26/09/63/132260963.db2.gz VQFWSVOSKWCRNQ-UHFFFAOYSA-N 0 0 442.181 4.219 50 5 IIBARN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000003299404 132263516 /nfs/dbraw/zinc/26/35/16/132263516.db2.gz PYKKFVYCDJZSRG-JCMHNJIXSA-N 0 0 442.427 4.499 50 5 IIBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])n1 ZINC000004091911 132269527 /nfs/dbraw/zinc/26/95/27/132269527.db2.gz RRVBWAQSYSNIMV-UHFFFAOYSA-N 0 0 439.903 4.013 50 5 IIBARN Cc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5ccc(Cl)cc5nc34)C[C@H]2C)cc1 ZINC000008614870 132288673 /nfs/dbraw/zinc/28/86/73/132288673.db2.gz MOKDKPMWTCVESX-QGZVFWFLSA-N 0 0 446.938 4.160 50 5 IIBARN O=c1c2ccccc2c(=O)c2c3[nH]c4ccc(Cl)cc4oc3cc(N3CCOCC3)c12 ZINC000008838280 132295730 /nfs/dbraw/zinc/29/57/30/132295730.db2.gz CDDNYRXGXUXKKX-UHFFFAOYSA-N 0 0 432.863 4.431 50 5 IIBARN Cc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5ccc(Cl)cc5nc34)CC2)c1C ZINC000009475105 132318899 /nfs/dbraw/zinc/31/88/99/132318899.db2.gz ULTBQBHDJXFLLV-UHFFFAOYSA-N 0 0 446.938 4.080 50 5 IIBARN O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009601715 132323042 /nfs/dbraw/zinc/32/30/42/132323042.db2.gz JECPRWUOJCOEKA-UHFFFAOYSA-N 0 0 434.471 4.308 50 5 IIBARN CC(=O)Nc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1 ZINC000020280124 519726577 /nfs/dbraw/zinc/72/65/77/519726577.db2.gz WMDHTEZXOXCMMH-UHFFFAOYSA-N 0 0 435.465 4.490 50 5 IIBARN CCCCOc1ccc(NC(=O)CSCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000012857991 520884746 /nfs/dbraw/zinc/88/47/46/520884746.db2.gz KDOPHWFVNCPVDO-UHFFFAOYSA-N 0 0 447.513 4.093 50 5 IIBARN CCC[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(=O)OCC ZINC000035691366 521197217 /nfs/dbraw/zinc/19/72/17/521197217.db2.gz KZNCJSGNHKOJKB-SFHVURJKSA-N 0 0 427.482 4.118 50 5 IIBARN COc1cc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)ccc1-n1nc(C)cc1C ZINC000001117339 522629984 /nfs/dbraw/zinc/62/99/84/522629984.db2.gz MCVNHMVWYYNWEF-UHFFFAOYSA-N 0 0 442.431 4.360 50 5 IIBARN COc1cc(NC(=O)COc2ncnc3sc4c(c32)CC[C@H](C)C4)c(C)cc1[N+](=O)[O-] ZINC000012533231 522663430 /nfs/dbraw/zinc/66/34/30/522663430.db2.gz FUKUNLQYRVFRPM-NSHDSACASA-N 0 0 442.497 4.059 50 5 IIBARN COCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3Cl)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035170061 523807172 /nfs/dbraw/zinc/80/71/72/523807172.db2.gz IDBJAHRJNCMNMU-LJQANCHMSA-N 0 0 447.278 4.483 50 5 IIBARN COCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3Cl)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000035170062 523807821 /nfs/dbraw/zinc/80/78/21/523807821.db2.gz IDBJAHRJNCMNMU-IBGZPJMESA-N 0 0 447.278 4.483 50 5 IIBARN COc1ccccc1CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012517162 524459515 /nfs/dbraw/zinc/45/95/15/524459515.db2.gz WFHRQXLTLCEJQU-UHFFFAOYSA-N 0 0 437.418 4.155 50 5 IIBARN COc1ccc([C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N2Cc3ccccc3C2=O)cc1 ZINC000020560628 525172294 /nfs/dbraw/zinc/17/22/94/525172294.db2.gz SZACPBYFSUBQCT-JOCHJYFZSA-N 0 0 431.448 4.329 50 5 IIBARN C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000012137651 525352043 /nfs/dbraw/zinc/35/20/43/525352043.db2.gz QJGDQYUNZRFGJV-SJORKVTESA-N 0 0 433.464 4.492 50 5 IIBARN COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2[N+](=O)[O-])cc1 ZINC000020443341 525443411 /nfs/dbraw/zinc/44/34/11/525443411.db2.gz GPTXBXILAWFPGJ-DEOSSOPVSA-N 0 0 434.448 4.299 50 5 IIBARN Cc1ccc(-c2csc3nc4c5ccccc5c(N5CCN(C)CC5)nn4c(=O)c23)cc1 ZINC000012625034 525786973 /nfs/dbraw/zinc/78/69/73/525786973.db2.gz ONUFCMHACHFBHO-UHFFFAOYSA-N 0 0 441.560 4.185 50 5 IIBARN C[C@H](OC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cn1 ZINC000012541070 525890964 /nfs/dbraw/zinc/89/09/64/525890964.db2.gz INAGEUWIOFNMRN-KBPBESRZSA-N 0 0 446.891 4.064 50 5 IIBARN C[C@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000021674067 525895195 /nfs/dbraw/zinc/89/51/95/525895195.db2.gz UCGAHJSAWUBSDA-INIZCTEOSA-N 0 0 429.432 4.271 50 5 IIBARN Cc1cc(-n2c(C)cc(/C=C3\N=C(c4ccc(Cl)c([N+](=O)[O-])c4)OC3=O)c2C)no1 ZINC000012810332 526069770 /nfs/dbraw/zinc/06/97/70/526069770.db2.gz DGFODWARQWHOFI-PXNMLYILSA-N 0 0 426.816 4.297 50 5 IIBARN Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000001109090 526225984 /nfs/dbraw/zinc/22/59/84/526225984.db2.gz PPMNVWHARLAHOC-UHFFFAOYSA-N 0 0 444.491 4.118 50 5 IIBARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000035924553 527061156 /nfs/dbraw/zinc/06/11/56/527061156.db2.gz IMZHGVIEYSZGSH-UHFFFAOYSA-N 0 0 435.436 4.408 50 5 IIBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CC=C(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020739466 527109409 /nfs/dbraw/zinc/10/94/09/527109409.db2.gz VXIXTEHBWBXJDS-OYRHEFFESA-N 0 0 429.476 4.344 50 5 IIBARN NC(=S)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033246240 527109548 /nfs/dbraw/zinc/10/95/48/527109548.db2.gz MWRKTQNPVMHMCZ-JFCPHNPSSA-N 0 0 437.481 4.343 50 5 IIBARN O=[N+]([O-])c1c2nonc2c(N(CCc2ccccc2)Cc2ccccc2)cc1NCCCO ZINC000020759979 527323034 /nfs/dbraw/zinc/32/30/34/527323034.db2.gz VWFMRSBXTLGDOD-UHFFFAOYSA-N 0 0 447.495 4.175 50 5 IIBARN O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1N1CCN(c2ccccc2)CC1 ZINC000020898059 527324753 /nfs/dbraw/zinc/32/47/53/527324753.db2.gz ZFBNDHDYHGJOIK-UHFFFAOYSA-N 0 0 428.452 4.033 50 5 IIBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(OC[C@H]2CCCO2)c1 ZINC000012536965 527358894 /nfs/dbraw/zinc/35/88/94/527358894.db2.gz QFYGWGKKGSYRIZ-HXUWFJFHSA-N 0 0 428.488 4.351 50 5 IIBARN O=C(NC1CCCCCC1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000012640270 527519219 /nfs/dbraw/zinc/51/92/19/527519219.db2.gz FSVOBOSUUMIOKK-UHFFFAOYSA-N 0 0 438.513 4.174 50 5 IIBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000004302381 555984051 /nfs/dbraw/zinc/98/40/51/555984051.db2.gz PJCAJPQOGNGLAB-CQSZACIVSA-N 0 0 427.464 4.026 50 5 IIBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000229882427 556339526 /nfs/dbraw/zinc/33/95/26/556339526.db2.gz QTTJYWUJBQKXDZ-LWSSLDFYSA-N 0 0 441.443 4.491 50 5 IIBARN COc1ccc(C(=O)NCC(=O)Nc2ccc(SC3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000032831311 556417268 /nfs/dbraw/zinc/41/72/68/556417268.db2.gz NQMFLUCQBCCZGN-UHFFFAOYSA-N 0 0 429.498 4.007 50 5 IIBARN C[C@@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1nc(-c2cccnc2)no1 ZINC000032876064 556483007 /nfs/dbraw/zinc/48/30/07/556483007.db2.gz SJYXBKGPQGUPTA-OAHLLOKOSA-N 0 0 437.456 4.338 50 5 IIBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013591221 556529321 /nfs/dbraw/zinc/52/93/21/556529321.db2.gz KREHSFWSVJADLV-NIJIEXERSA-N 0 0 433.489 4.032 50 5 IIBARN CSc1ccc(C(=O)c2ccccc2C(=O)NCCCOCC2CC2)cc1[N+](=O)[O-] ZINC000032909857 556577363 /nfs/dbraw/zinc/57/73/63/556577363.db2.gz LYGBVPLAVFBKQT-UHFFFAOYSA-N 0 0 428.510 4.094 50 5 IIBARN Cc1ccc(OCCSCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000016293757 556598608 /nfs/dbraw/zinc/59/86/08/556598608.db2.gz OZFWGZCBSUAITQ-UHFFFAOYSA-N 0 0 430.511 4.319 50 5 IIBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2Br)o1 ZINC000013635714 556705768 /nfs/dbraw/zinc/70/57/68/556705768.db2.gz FAUPFKIJODXCHX-UHFFFAOYSA-N 0 0 449.286 4.447 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000013685943 556710434 /nfs/dbraw/zinc/71/04/34/556710434.db2.gz NFJLOKYKERBPCB-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000013714432 556714869 /nfs/dbraw/zinc/71/48/69/556714869.db2.gz ZFFMMHDTLNTBLD-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000013804935 556741645 /nfs/dbraw/zinc/74/16/45/556741645.db2.gz ZCECQZPOQYPYEA-VBKFSLOCSA-N 0 0 444.834 4.440 50 5 IIBARN CCCCOc1ccc(NC(=O)CSCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013893817 556749428 /nfs/dbraw/zinc/74/94/28/556749428.db2.gz CXBDIFFOZDMLRG-UHFFFAOYSA-N 0 0 432.498 4.189 50 5 IIBARN CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000033148372 556878259 /nfs/dbraw/zinc/87/82/59/556878259.db2.gz BMKYBCFOOHUKQA-OBGWFSINSA-N 0 0 438.443 4.201 50 5 IIBARN CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732404 556980807 /nfs/dbraw/zinc/98/08/07/556980807.db2.gz NHQIVFXMURBVAS-QNIAMRLHSA-N 0 0 445.450 4.110 50 5 IIBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 ZINC000013957825 557008817 /nfs/dbraw/zinc/00/88/17/557008817.db2.gz ZEBSWOXQOGQVIZ-UHFFFAOYSA-N 0 0 442.497 4.168 50 5 IIBARN COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000046012218 557018493 /nfs/dbraw/zinc/01/84/93/557018493.db2.gz VJJWPSIIVKEPTF-UHFFFAOYSA-N 0 0 446.419 4.338 50 5 IIBARN CCCCC(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1 ZINC000017269887 557048521 /nfs/dbraw/zinc/04/85/21/557048521.db2.gz DUHGJOYUUFPGCX-UHFFFAOYSA-N 0 0 443.481 4.017 50 5 IIBARN COc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OC(=O)C(C)C ZINC000000673230 557132587 /nfs/dbraw/zinc/13/25/87/557132587.db2.gz UQMKNMXPOFJKBO-LZYBPNLTSA-N 0 0 444.827 4.163 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccccc1Cl ZINC000017993122 557136958 /nfs/dbraw/zinc/13/69/58/557136958.db2.gz UEIHFDSZPPKBMU-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-] ZINC000000725931 557150819 /nfs/dbraw/zinc/15/08/19/557150819.db2.gz IXVGEOJRKFVYBP-VLVOFSMPSA-N 0 0 446.200 4.100 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000762989 557172942 /nfs/dbraw/zinc/17/29/42/557172942.db2.gz VUVDZWMENFSMAM-CKGQKEJJSA-N 0 0 435.480 4.394 50 5 IIBARN Cc1c(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000000793741 557200590 /nfs/dbraw/zinc/20/05/90/557200590.db2.gz VKEMTZFUIPAFFQ-UHFFFAOYSA-N 0 0 444.447 4.437 50 5 IIBARN CC1(C)CC(=O)c2c([nH]c3nn(-c4ccccc4)c(=O)c-3c2-c2ccccc2[N+](=O)[O-])C1 ZINC000018195368 557247636 /nfs/dbraw/zinc/24/76/36/557247636.db2.gz BPMQUAUYLHNOEO-UHFFFAOYSA-N 0 0 428.448 4.444 50 5 IIBARN Cc1nn(-c2ccccc2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1=O ZINC000101288144 557268186 /nfs/dbraw/zinc/26/81/86/557268186.db2.gz MXWQLPFCXFHWNI-UHFFFAOYSA-N 0 0 426.432 4.368 50 5 IIBARN COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000014784339 557437362 /nfs/dbraw/zinc/43/73/62/557437362.db2.gz PJTLLCRXEDTSDU-UHFFFAOYSA-N 0 0 444.694 4.146 50 5 IIBARN COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1Cl ZINC000008692854 562963688 /nfs/dbraw/zinc/96/36/88/562963688.db2.gz AYFNMHQVZVVGRJ-UHFFFAOYSA-N 0 0 425.894 4.175 50 5 aggregator IIBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)Cc2ccccc2)cc1 ZINC000020108197 563023728 /nfs/dbraw/zinc/02/37/28/563023728.db2.gz HATYXNGDSOYSOR-HSZRJFAPSA-N 0 0 449.463 4.144 50 5 IIBARN COc1ccc(-c2c(N)n(Cc3ccccc3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1OC ZINC000001041945 568653899 /nfs/dbraw/zinc/65/38/99/568653899.db2.gz RIWKXVMYJDUODJ-UHFFFAOYSA-N 0 0 431.448 4.224 50 5 IIBARN CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000001068465 568655642 /nfs/dbraw/zinc/65/56/42/568655642.db2.gz ASRHYFJFSRTYQP-UHFFFAOYSA-N 0 0 431.452 4.460 50 5 IIBARN COc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cn3)n2-c2ccccc2)cc1OC ZINC000001093847 568658230 /nfs/dbraw/zinc/65/82/30/568658230.db2.gz LAIALCNKOWSGNC-UHFFFAOYSA-N 0 0 435.465 4.406 50 5 IIBARN Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)cc1[N+](=O)[O-] ZINC000001124166 568660179 /nfs/dbraw/zinc/66/01/79/568660179.db2.gz WENOAYMMRCIWPX-UHFFFAOYSA-N 0 0 449.492 4.288 50 5 IIBARN CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000001139131 568661869 /nfs/dbraw/zinc/66/18/69/568661869.db2.gz QWHAFAGDOUHLCU-UHFFFAOYSA-N 0 0 439.921 4.311 50 5 IIBARN O=C(NCc1ccco1)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000001160068 568662852 /nfs/dbraw/zinc/66/28/52/568662852.db2.gz GEONHCVUYUKAHT-UHFFFAOYSA-N 0 0 425.466 4.310 50 5 IIBARN Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000001176269 568732598 /nfs/dbraw/zinc/73/25/98/568732598.db2.gz PIJJWPUWYLKBTB-UHFFFAOYSA-N 0 0 437.843 4.308 50 5 IIBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000001195964 568736571 /nfs/dbraw/zinc/73/65/71/568736571.db2.gz DDNVPXLKGMPTKC-UHFFFAOYSA-N 0 0 431.857 4.301 50 5 IIBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1cccc(F)c1 ZINC000001196346 568736615 /nfs/dbraw/zinc/73/66/15/568736615.db2.gz ICCOXIGUOTVWKC-UHFFFAOYSA-N 0 0 429.429 4.095 50 5 IIBARN CC(=O)Oc1ccc(C)cc1N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000001208549 568737293 /nfs/dbraw/zinc/73/72/93/568737293.db2.gz QNNGHLQYYZOREA-UHFFFAOYSA-N 0 0 432.388 4.421 50 5 IIBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(Nc2ccccc2F)s1 ZINC000003261803 568744224 /nfs/dbraw/zinc/74/42/24/568744224.db2.gz SLDPDHGRTTYXGX-UHFFFAOYSA-N 0 0 435.462 4.068 50 5 IIBARN COc1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001439869 568794511 /nfs/dbraw/zinc/79/45/11/568794511.db2.gz UTRMAJQPRMEQQK-PKTZIBPZSA-N 0 0 434.448 4.456 50 5 IIBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2cccnc2)cc1 ZINC000006280095 568881543 /nfs/dbraw/zinc/88/15/43/568881543.db2.gz RQRQLRRMMHAYQK-UHFFFAOYSA-N 0 0 446.492 4.277 50 5 IIBARN O=[N+]([O-])c1cccc(CSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)c1 ZINC000006296838 568882264 /nfs/dbraw/zinc/88/22/64/568882264.db2.gz KGJQSNFEROTBCI-UHFFFAOYSA-N 0 0 425.491 4.474 50 5 IIBARN COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)Cn2cc([N+](=O)[O-])cn2)c1 ZINC000013003284 568898571 /nfs/dbraw/zinc/89/85/71/568898571.db2.gz RNJNZDBXSCUNLL-UHFFFAOYSA-N 0 0 436.346 4.250 50 5 IIBARN Nc1ccc(C(=O)Nc2ncc(Cc3ccccc3Br)s2)cc1[N+](=O)[O-] ZINC000026690776 568907855 /nfs/dbraw/zinc/90/78/55/568907855.db2.gz GHTXMDKFJGFZDY-UHFFFAOYSA-N 0 0 433.287 4.239 50 5 IIBARN O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCN(c2nccs2)CC1 ZINC000026722034 568909382 /nfs/dbraw/zinc/90/93/82/568909382.db2.gz WMSVFXMLFVGQFI-UHFFFAOYSA-N 0 0 444.513 4.304 50 5 IIBARN Cc1ccccc1COc1ccc([N+](=O)[O-])cc1/C=c1/sc2nc3ccccc3n2c1=O ZINC000006459918 568909739 /nfs/dbraw/zinc/90/97/39/568909739.db2.gz IPCMIIXUZKVLAE-LPYMAVHISA-N 0 0 443.484 4.253 50 5 IIBARN CSc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] ZINC000089496595 568926968 /nfs/dbraw/zinc/92/69/68/568926968.db2.gz FSROWAFEPMQLMH-UHFFFAOYSA-N 0 0 449.554 4.134 50 5 IIBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCc1ccccc1 ZINC000008792199 568927117 /nfs/dbraw/zinc/92/71/17/568927117.db2.gz VSRJYSQAGXZNCF-UHFFFAOYSA-N 0 0 433.467 4.287 50 5 biogenic IIBARN CCCCCCC(=O)Nc1ccc2nc3c(nc2c1)[nH]c(=O)n(CCCCCC)c3=O ZINC000006733133 568968777 /nfs/dbraw/zinc/96/87/77/568968777.db2.gz PEJMJPFNULLMRP-UHFFFAOYSA-N 0 0 425.533 4.122 50 5 IIBARN O=C(NC1CCCCC1)[C@@]12CCCC[C@@H]1SCCC(=O)N2Cc1ccc([N+](=O)[O-])cc1 ZINC000036646015 569128462 /nfs/dbraw/zinc/12/84/62/569128462.db2.gz WFEZAMUBDXAJDP-NZQKXSOJSA-N 0 0 445.585 4.191 50 5 IIBARN COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000170270208 569138501 /nfs/dbraw/zinc/13/85/01/569138501.db2.gz UDPUKYRTIMDLRL-UHFFFAOYSA-N 0 0 442.493 4.003 50 5 IIBARN Cc1cc(F)ccc1N1CCC[C@H](Nc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])C1 ZINC000170629993 569148853 /nfs/dbraw/zinc/14/88/53/569148853.db2.gz TUQATBQAVAJUIS-AWEZNQCLSA-N 0 0 443.447 4.120 50 5 IIBARN Cc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1[N+](=O)[O-] ZINC000009870003 569149311 /nfs/dbraw/zinc/14/93/11/569149311.db2.gz DOZJLUPPTKZOIV-OAHLLOKOSA-N 0 0 425.388 4.364 50 5 IIBARN Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 ZINC000016992546 569169548 /nfs/dbraw/zinc/16/95/48/569169548.db2.gz DSKLMVMTCXIMKM-UHFFFAOYSA-N 0 0 447.520 4.242 50 5 IIBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000002091840 569178520 /nfs/dbraw/zinc/17/85/20/569178520.db2.gz ZXDBAOLIMGMVNG-SNVBAGLBSA-N 0 0 433.442 4.118 50 5 IIBARN Cc1cc(-c2nn(C)c(=O)c3ccccc32)cc(C)c1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002152869 569187320 /nfs/dbraw/zinc/18/73/20/569187320.db2.gz KOXHCKKMRXWIFA-UHFFFAOYSA-N 0 0 429.432 4.345 50 5 IIBARN COc1cc([N+](=O)[O-])c(OC)cc1SCC1N=NC(=S)N1c1cccc(Cl)c1 ZINC000002161043 569188918 /nfs/dbraw/zinc/18/89/18/569188918.db2.gz GTGAEXDSNFKESK-UHFFFAOYSA-N 0 0 438.918 4.427 50 5 IIBARN C[C@@H]1CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc1c32 ZINC000002202507 569191744 /nfs/dbraw/zinc/19/17/44/569191744.db2.gz OCHFJEZFHYKUFU-SNVBAGLBSA-N 0 0 428.828 4.283 50 5 IIBARN Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000027473743 569213986 /nfs/dbraw/zinc/21/39/86/569213986.db2.gz XLBUQCWQQVLTBJ-UHFFFAOYSA-N 0 0 428.426 4.356 50 5 IIBARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027497009 569215805 /nfs/dbraw/zinc/21/58/05/569215805.db2.gz YHTCPFIOSKDRNS-DCTLGTJPSA-N 0 0 435.480 4.394 50 5 IIBARN Cc1cc(C)c(C(=O)Nn2c(=O)c3ccccc3nc2-c2cccc([N+](=O)[O-])c2)cc1C ZINC000027527327 569263083 /nfs/dbraw/zinc/26/30/83/569263083.db2.gz BPWGABXXBIIPBQ-UHFFFAOYSA-N 0 0 428.448 4.281 50 5 IIBARN CCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002301790 569271549 /nfs/dbraw/zinc/27/15/49/569271549.db2.gz IYAUBKXOVJLFPT-UHFFFAOYSA-N 0 0 441.491 4.262 50 5 IIBARN Cn1ncc2c1nc1c3ccc(O)cc3oc1c2-c1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000253623654 569284387 /nfs/dbraw/zinc/28/43/87/569284387.db2.gz DDKUIYGYMJRJCK-UHFFFAOYSA-N 0 0 440.415 4.265 50 5 biogenic IIBARN CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CCCCC2 ZINC000008856860 569291274 /nfs/dbraw/zinc/29/12/74/569291274.db2.gz DEYPXCRAXULSAN-UHFFFAOYSA-N 0 0 432.498 4.428 50 5 IIBARN O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009190357 569294077 /nfs/dbraw/zinc/29/40/77/569294077.db2.gz LVHXFCPYXVYMAF-UHFFFAOYSA-N 0 0 443.463 4.328 50 5 IIBARN COc1ccc(CCCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1C ZINC000009327567 569295514 /nfs/dbraw/zinc/29/55/14/569295514.db2.gz PVELPJJNOOLZPW-UHFFFAOYSA-N 0 0 440.525 4.191 50 5 IIBARN O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 ZINC000009891895 569298360 /nfs/dbraw/zinc/29/83/60/569298360.db2.gz KXMVQWPTAKZRIT-UHFFFAOYSA-N 0 0 438.572 4.424 50 5 IIBARN O=C(Nc1ccc(I)cn1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000009934658 569298516 /nfs/dbraw/zinc/29/85/16/569298516.db2.gz UBCWIQYMSWLZES-UHFFFAOYSA-N 0 0 435.177 4.107 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000011582560 569302560 /nfs/dbraw/zinc/30/25/60/569302560.db2.gz OCOMGUVWMJYQJY-QHAWAJNXSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000019637949 569325032 /nfs/dbraw/zinc/32/50/32/569325032.db2.gz WURNAFWOAYVGGR-UHFFFAOYSA-N 0 0 443.463 4.227 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccccc3F)cc12 ZINC000019800386 569329800 /nfs/dbraw/zinc/32/98/00/569329800.db2.gz QUACNBHGUDUKTB-UHFFFAOYSA-N 0 0 433.395 4.456 50 5 IIBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccccc3F)cc12 ZINC000019912526 569331894 /nfs/dbraw/zinc/33/18/94/569331894.db2.gz NEMJHQSLPUEWQB-UHFFFAOYSA-N 0 0 433.395 4.456 50 5 IIBARN Cc1ccc2[nH]c([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4[N+](=O)[O-])C3)nc2c1 ZINC000095462071 569369975 /nfs/dbraw/zinc/36/99/75/569369975.db2.gz RVZSIVIDFLBYIW-ZDUSSCGKSA-N 0 0 434.905 4.001 50 5 IIBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000096236009 569387828 /nfs/dbraw/zinc/38/78/28/569387828.db2.gz XCOIYEQTBSMGIU-CALCHBBNSA-N 0 0 425.872 4.358 50 5 IIBARN CCn1c(SCc2ccccc2C(=O)N2CCCC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291124 569391106 /nfs/dbraw/zinc/39/11/06/569391106.db2.gz VJSJYDJEYSHNCN-UHFFFAOYSA-N 0 0 437.525 4.402 50 5 IIBARN O=c1nc2scc3c(=O)oc4c(Br)cc(Br)cc4c3c-2s1 ZINC000096318920 569393828 /nfs/dbraw/zinc/39/38/28/569393828.db2.gz AGMGFMBPCHKHCN-UHFFFAOYSA-N 0 0 445.113 4.454 50 5 IIBARN COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002628649 569410974 /nfs/dbraw/zinc/41/09/74/569410974.db2.gz CKGHXLKSVUXFBY-UHFFFAOYSA-N 0 0 428.448 4.386 50 5 IIBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CCn5ccc([N+](=O)[O-])n5)nc4c23)C1 ZINC000002798598 569422159 /nfs/dbraw/zinc/42/21/59/569422159.db2.gz NOZKCQWYQKWHMY-ZDUSSCGKSA-N 0 0 439.545 4.228 50 5 IIBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(CCn5ccc([N+](=O)[O-])n5)nc4c23)C1 ZINC000002798599 569422182 /nfs/dbraw/zinc/42/21/82/569422182.db2.gz NOZKCQWYQKWHMY-CYBMUJFWSA-N 0 0 439.545 4.228 50 5 IIBARN Cc1nn(Cc2cccc(-c3nc4c5c(C)c(C)sc5ncn4n3)c2)c(C)c1[N+](=O)[O-] ZINC000002808766 569422438 /nfs/dbraw/zinc/42/24/38/569422438.db2.gz HPHXEIHUWQCOFP-UHFFFAOYSA-N 0 0 433.497 4.393 50 5 IIBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1[N+](=O)[O-] ZINC000002881193 569423917 /nfs/dbraw/zinc/42/39/17/569423917.db2.gz UPCQQGGJLULTRU-UHFFFAOYSA-N 0 0 444.694 4.146 50 5 IIBARN O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003039667 569437186 /nfs/dbraw/zinc/43/71/86/569437186.db2.gz LOSLVKGYZICTMX-CQSZACIVSA-N 0 0 433.635 4.041 50 5 IIBARN O=C(COc1ccc(Br)cc1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003164814 569441116 /nfs/dbraw/zinc/44/11/16/569441116.db2.gz WNCAIEZHUZJYIO-UHFFFAOYSA-N 0 0 434.271 4.498 50 5 IIBARN O=C(Nc1ccc(I)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000003340731 569446892 /nfs/dbraw/zinc/44/68/92/569446892.db2.gz AKUWTQZOJCPGQF-UHFFFAOYSA-N 0 0 447.026 4.214 50 5 IIBARN COc1ccccc1NC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1OC ZINC000003341575 569446956 /nfs/dbraw/zinc/44/69/56/569446956.db2.gz GOOHVVTVEKNDNK-UHFFFAOYSA-N 0 0 447.447 4.273 50 5 IIBARN O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC(n2nnc3c2CCCC3)CC1 ZINC000058175041 569449603 /nfs/dbraw/zinc/44/96/03/569449603.db2.gz MUNPJYKLLJKDHA-UHFFFAOYSA-N 0 0 446.511 4.286 50 5 IIBARN Cc1nc(C)c([C@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1 ZINC000058439037 569454715 /nfs/dbraw/zinc/45/47/15/569454715.db2.gz FGEPOHGLYMRVDZ-XJKSGUPXSA-N 0 0 434.518 4.111 50 5 IIBARN O=C(Nc1ccc2c(c1)nc1n2CCN(CCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000008737939 569472482 /nfs/dbraw/zinc/47/24/82/569472482.db2.gz RPKDUWRSRZRQPX-UHFFFAOYSA-N 0 0 441.491 4.255 50 5 IIBARN O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008780982 569475675 /nfs/dbraw/zinc/47/56/75/569475675.db2.gz HFJBIBKBNWSJTE-UHFFFAOYSA-N 0 0 441.871 4.383 50 5 IIBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1C[C@@H]1CCCO1 ZINC000008834542 569477964 /nfs/dbraw/zinc/47/79/64/569477964.db2.gz SKOGNMJGRVTLRK-INIZCTEOSA-N 0 0 431.883 4.116 50 5 IIBARN COc1ccc(Cn2cc(OC(C)=O)c3c4nc5ccccc5n4c(C)nc32)c(OC)c1 ZINC000008871233 569480775 /nfs/dbraw/zinc/48/07/75/569480775.db2.gz QHQAZDJIPICBKN-UHFFFAOYSA-N 0 0 430.464 4.136 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCc1cc2cc(F)ccc2s1 ZINC000040135318 569490703 /nfs/dbraw/zinc/49/07/03/569490703.db2.gz WFDLFBCMPIGIHC-UHFFFAOYSA-N 0 0 435.502 4.345 50 5 IIBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000009119186 569503426 /nfs/dbraw/zinc/50/34/26/569503426.db2.gz OBWRQPQNDWFVJV-HNNXBMFYSA-N 0 0 447.513 4.061 50 5 IIBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(Br)c1 ZINC000009125239 569504607 /nfs/dbraw/zinc/50/46/07/569504607.db2.gz XWGOUROXEPVTHI-UHFFFAOYSA-N 0 0 441.303 4.324 50 5 IIBARN Cc1cc(NC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])cc1C ZINC000009127604 569505230 /nfs/dbraw/zinc/50/52/30/569505230.db2.gz MIMWQCKAWSVXAI-UHFFFAOYSA-N 0 0 432.432 4.238 50 5 IIBARN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000009136844 569507168 /nfs/dbraw/zinc/50/71/68/569507168.db2.gz WOTWQPDOYGTCPO-UHFFFAOYSA-N 0 0 442.453 4.048 50 5 IIBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCCOC(C)C)C3=O ZINC000009192514 569510739 /nfs/dbraw/zinc/51/07/39/569510739.db2.gz BHAMKQBWJPRPDS-OAQYLSRUSA-N 0 0 436.464 4.370 50 5 IIBARN Cc1ccc(NC(=O)CN(C)C(=O)CNc2cc([N+](=O)[O-])ccc2Nc2ccccc2)cc1 ZINC000009220423 569512549 /nfs/dbraw/zinc/51/25/49/569512549.db2.gz UBWWVDLINDBYKO-UHFFFAOYSA-N 0 0 447.495 4.156 50 5 IIBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccccc1Cl ZINC000009329042 569522921 /nfs/dbraw/zinc/52/29/21/569522921.db2.gz UEIHFDSZPPKBMU-NJDAHSKKSA-N 0 0 449.850 4.299 50 5 IIBARN O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1Cc1ccccc1[N+](=O)[O-] ZINC000070017239 569528673 /nfs/dbraw/zinc/52/86/73/569528673.db2.gz RFXRRAMVUCBAKF-XMMPIXPASA-N 0 0 433.483 4.020 50 5 IIBARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2[N+](=O)[O-])NC(=S)N1 ZINC000009441040 569535337 /nfs/dbraw/zinc/53/53/37/569535337.db2.gz QCQFBICKXYANSK-MRXNPFEDSA-N 0 0 436.415 4.045 50 5 IIBARN CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])s2)cc1 ZINC000009506789 569541817 /nfs/dbraw/zinc/54/18/17/569541817.db2.gz WGABILCVDQRNMM-UHFFFAOYSA-N 0 0 445.526 4.492 50 5 IIBARN CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C)c(F)c1 ZINC000009507776 569542151 /nfs/dbraw/zinc/54/21/51/569542151.db2.gz RIOSVPQVPTVRIV-INIZCTEOSA-N 0 0 439.896 4.186 50 5 IIBARN Cc1ccc(-n2ncc3c2ncnc3SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000009517751 569543757 /nfs/dbraw/zinc/54/37/57/569543757.db2.gz YBCIZMVJORNUHE-UHFFFAOYSA-N 0 0 434.481 4.071 50 5 IIBARN C[C@H](OC(=O)c1c2ccccc2nc2c1CCCC2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009581384 569549128 /nfs/dbraw/zinc/54/91/28/569549128.db2.gz LVKGUARUWHAASP-ZDUSSCGKSA-N 0 0 437.427 4.345 50 5 IIBARN O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)cc1 ZINC000009667386 569557820 /nfs/dbraw/zinc/55/78/20/569557820.db2.gz NFHVKHBZVROQRW-UHFFFAOYSA-N 0 0 442.497 4.168 50 5 IIBARN Cc1nc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n(C2CCCC2)c1C ZINC000010350527 569581460 /nfs/dbraw/zinc/58/14/60/569581460.db2.gz ALMGBVMLHSXAKD-UHFFFAOYSA-N 0 0 446.529 4.415 50 5 IIBARN