smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1Nc1nc(-c2ccc(C)c([N+](=O)[O-])c2)cs1 ZINC000000028955 208550508 /nfs/dbraw/zinc/55/05/08/208550508.db2.gz RQDZWPNXMNHDEV-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN O=[N+]([O-])c1cc(Oc2ccccc2)c2c(c1)Oc1ccccc1C=C2 ZINC000000034602 563967838 /nfs/dbraw/zinc/96/78/38/563967838.db2.gz LLETZTYCMPLIHY-UHFFFAOYSA-N 0 0 331.327 5.663 50 5 EKBARN Cc1ccc(Oc2cc([N+](=O)[O-])cc3c2C=Cc2ccccc2O3)cc1 ZINC000000034614 208553270 /nfs/dbraw/zinc/55/32/70/208553270.db2.gz RRUYWLLOVWJYNO-UHFFFAOYSA-N 0 0 345.354 5.972 50 5 EKBARN O=[N+]([O-])c1ccccc1-n1nc(-c2ccccc2)cc1-c1ccccc1 ZINC000000038758 563967486 /nfs/dbraw/zinc/96/74/86/563967486.db2.gz GNLICTYLXXPFLR-UHFFFAOYSA-N 0 0 341.370 5.115 50 5 EKBARN Cc1c(NC(=O)c2sc3ccccc3c2Cl)cccc1[N+](=O)[O-] ZINC000000038765 563967496 /nfs/dbraw/zinc/96/74/96/563967496.db2.gz LVLWONLTBFOPLX-UHFFFAOYSA-N 0 0 346.795 5.024 50 5 EKBARN Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1[N+](=O)[O-] ZINC000000038812 563967480 /nfs/dbraw/zinc/96/74/80/563967480.db2.gz AUSPPYVTMDSQME-UHFFFAOYSA-N 0 0 346.795 5.024 50 5 EKBARN Clc1cccc(-c2nc3ccccc3c3nc4ccccc4n32)c1 ZINC000000044895 209388471 /nfs/dbraw/zinc/38/84/71/209388471.db2.gz MGUJDCIIWBQINJ-UHFFFAOYSA-N 0 0 329.790 5.356 50 5 EKBARN O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000000045072 209387694 /nfs/dbraw/zinc/38/76/94/209387694.db2.gz PXCMBYXFVRQYSH-UHFFFAOYSA-N 0 0 341.370 5.115 50 5 EKBARN Nc1oc2cc3ccccc3cc2c(=O)c1-c1cccc2ccccc21 ZINC000000045181 564082401 /nfs/dbraw/zinc/08/24/01/564082401.db2.gz YFHZUJMQRTVBJJ-UHFFFAOYSA-N 0 0 337.378 5.349 50 5 EKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccccc21 ZINC000000046961 526779136 /nfs/dbraw/zinc/77/91/36/526779136.db2.gz ULNUAPSGABQNEX-UHFFFAOYSA-N 0 0 348.383 5.038 50 5 EKBARN O=C(Nc1ccc(/C=C/c2ccccc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000000058851 209394339 /nfs/dbraw/zinc/39/43/39/209394339.db2.gz XIBZMWRMSVNAAA-ZHACJKMWSA-N 0 0 344.370 5.018 50 5 EKBARN O=[N+]([O-])c1cc2snc(Cl)c2c(SCc2ccccc2)c1 ZINC000000069565 563971247 /nfs/dbraw/zinc/97/12/47/563971247.db2.gz MEGJYWOJTUZWNZ-UHFFFAOYSA-N 0 0 336.825 5.150 50 5 EKBARN C/C(=C/c1c2ccccc2[nH]c1-c1ccc2ccccc2c1)[N+](=O)[O-] ZINC000000072445 563215812 /nfs/dbraw/zinc/21/58/12/563215812.db2.gz ZIFSWIFBJUUZNZ-OWBHPGMISA-N 0 0 328.371 5.626 50 5 EKBARN Cc1cc(C)c(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1 ZINC000000072552 209402052 /nfs/dbraw/zinc/40/20/52/209402052.db2.gz LEBSRVQSHPNRAK-UHFFFAOYSA-N 0 0 339.420 5.387 50 5 EKBARN CSc1ccc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)cc1 ZINC000000074468 563974476 /nfs/dbraw/zinc/97/44/76/563974476.db2.gz YKFNLZKDTKWFSQ-UHFFFAOYSA-N 0 0 340.451 6.258 50 5 EKBARN O=[N+]([O-])c1ccc(CSc2c(Cl)cncc2Cl)c(Cl)c1 ZINC000000077154 563973714 /nfs/dbraw/zinc/97/37/14/563973714.db2.gz DMVZCFQJWWDGFK-UHFFFAOYSA-N 0 0 349.626 5.242 50 5 EKBARN O=[N+]([O-])c1ccc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)cc1 ZINC000000077854 209405032 /nfs/dbraw/zinc/40/50/32/209405032.db2.gz KHVFMHMSOUHRFU-UHFFFAOYSA-N 0 0 339.354 5.445 50 5 EKBARN Cc1cccc(COc2ccc3c4ccccc4c(=O)oc3c2C)c1 ZINC000000083621 563219273 /nfs/dbraw/zinc/21/92/73/563219273.db2.gz YTMUXTJPQSDLBZ-UHFFFAOYSA-N 0 0 330.383 5.142 50 5 EKBARN Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1CCC2 ZINC000000083692 563974618 /nfs/dbraw/zinc/97/46/18/563974618.db2.gz NLRABWNLZARFGM-UHFFFAOYSA-N 0 0 337.297 5.203 50 5 EKBARN O=C(c1cc2cc([N+](=O)[O-])ccc2o1)c1ccc(-c2ccccc2)cc1 ZINC000000083703 563974620 /nfs/dbraw/zinc/97/46/20/563974620.db2.gz ZRIPCPMWOPDKCW-UHFFFAOYSA-N 0 0 343.338 5.239 50 5 EKBARN O=[N+]([O-])c1ccc2oc([C@@H](O)c3ccc(-c4ccccc4)cc3)cc2c1 ZINC000000083750 201432414 /nfs/dbraw/zinc/43/24/14/201432414.db2.gz ZNMOFDBPZNWCGV-NRFANRHFSA-N 0 0 345.354 5.090 50 5 EKBARN O=[N+]([O-])c1ccc2oc([C@H](O)c3ccc(-c4ccccc4)cc3)cc2c1 ZINC000000083753 563974613 /nfs/dbraw/zinc/97/46/13/563974613.db2.gz ZNMOFDBPZNWCGV-OAQYLSRUSA-N 0 0 345.354 5.090 50 5 EKBARN O=C(C1CCCCC1)n1c2ccc(F)cc2c2nc3ccccc3nc21 ZINC000000084029 563219770 /nfs/dbraw/zinc/21/97/70/563219770.db2.gz RILKIYOCHKKUKP-UHFFFAOYSA-N 0 0 347.393 5.097 50 5 EKBARN Cc1ccc(Sc2cc(-n3cccc3)c(Cl)cc2[N+](=O)[O-])cc1 ZINC000000084569 563974624 /nfs/dbraw/zinc/97/46/24/563974624.db2.gz SCMLQBDVGABDHP-UHFFFAOYSA-N 0 0 344.823 5.499 50 5 EKBARN Cc1ccc(-c2[nH]c3ccccc3c2[C@@H](C[N+](=O)[O-])c2ccco2)cc1 ZINC000000086118 209410735 /nfs/dbraw/zinc/41/07/35/209410735.db2.gz PFYOYTNZIIHWRS-KRWDZBQOSA-N 0 0 346.386 5.145 50 5 aggregator EKBARN Cc1ccc(-c2[nH]c3ccccc3c2[C@H](C[N+](=O)[O-])c2ccco2)cc1 ZINC000000086121 209411645 /nfs/dbraw/zinc/41/16/45/209411645.db2.gz PFYOYTNZIIHWRS-QGZVFWFLSA-N 0 0 346.386 5.145 50 5 aggregator EKBARN O=[N+]([O-])c1ccc(Sc2c(-c3ccccc3)nc3ccccn32)cc1 ZINC000000086564 563974659 /nfs/dbraw/zinc/97/46/59/563974659.db2.gz LMGJFUMLXUKLNE-UHFFFAOYSA-N 0 0 347.399 5.061 50 5 EKBARN O=[N+]([O-])c1cccc(Cl)c1CSc1nc2ccccc2s1 ZINC000000086977 563974630 /nfs/dbraw/zinc/97/46/30/563974630.db2.gz ZSEHSQVUEAHDDF-UHFFFAOYSA-N 0 0 336.825 5.150 50 5 EKBARN O=[N+]([O-])c1ccccc1Sc1c(-c2ccccc2)nc2ccccn21 ZINC000000087119 563974637 /nfs/dbraw/zinc/97/46/37/563974637.db2.gz JEMAADCNYFXSSA-UHFFFAOYSA-N 0 0 347.399 5.061 50 5 EKBARN Oc1cccc(-c2cc(-c3ccccc3)c3c(ccc4ncccc43)n2)c1 ZINC000000087758 563221169 /nfs/dbraw/zinc/22/11/69/563221169.db2.gz OAZXIPGHYAIEQW-UHFFFAOYSA-N 0 0 348.405 5.823 50 5 EKBARN O=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)c(C(F)(F)F)c1 ZINC000000090396 209413837 /nfs/dbraw/zinc/41/38/37/209413837.db2.gz JHIORSLIHYDNFX-UHFFFAOYSA-N 0 0 347.745 5.559 50 5 EKBARN CCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C ZINC000000090486 563976451 /nfs/dbraw/zinc/97/64/51/563976451.db2.gz OHRDUIFXBOYYFQ-UHFFFAOYSA-N 0 0 325.286 5.277 50 5 EKBARN CCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1CC ZINC000000090489 563976476 /nfs/dbraw/zinc/97/64/76/563976476.db2.gz NETBZLHWCWANAU-UHFFFAOYSA-N 0 0 339.313 5.531 50 5 EKBARN Cc1cccc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000000090516 563976493 /nfs/dbraw/zinc/97/64/93/563976493.db2.gz NEBDEEMAEAGUBV-UHFFFAOYSA-N 0 0 331.677 5.368 50 5 EKBARN Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Cl ZINC000000090530 563976491 /nfs/dbraw/zinc/97/64/91/563976491.db2.gz SXUKZUVAUOUEAF-UHFFFAOYSA-N 0 0 331.677 5.368 50 5 EKBARN CSc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000000090554 201433169 /nfs/dbraw/zinc/43/31/69/201433169.db2.gz MOLUCNREGWWLAW-UHFFFAOYSA-N 0 0 329.299 5.128 50 5 EKBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1 ZINC000000092502 563976496 /nfs/dbraw/zinc/97/64/96/563976496.db2.gz JBYBFSXLCTVKTK-UHFFFAOYSA-N 0 0 332.787 5.483 50 5 EKBARN O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1Oc1ccc(Cl)cc1 ZINC000000093075 563976488 /nfs/dbraw/zinc/97/64/88/563976488.db2.gz CGHJPRPWHKNGBK-UHFFFAOYSA-N 0 0 349.173 5.485 50 5 EKBARN Cc1cccc(Oc2cc([N+](=O)[O-])cc3c2C=Cc2ccccc2O3)c1 ZINC000000093831 201433237 /nfs/dbraw/zinc/43/32/37/201433237.db2.gz BNFGOBBLJOIJNO-UHFFFAOYSA-N 0 0 345.354 5.972 50 5 EKBARN Cc1oc2cc3oc(=O)c4ccccc4c3cc2c1-c1ccccc1 ZINC000000095355 564090439 /nfs/dbraw/zinc/09/04/39/564090439.db2.gz VCUWHHYURADFBM-UHFFFAOYSA-N 0 0 326.351 5.668 50 5 EKBARN O=c1oc2cc3occ(-c4ccc(Cl)cc4)c3cc2c2ccccc12 ZINC000000095366 201357453 /nfs/dbraw/zinc/35/74/53/201357453.db2.gz RQVCFCYCMAVXFD-UHFFFAOYSA-N 0 0 346.769 6.013 50 5 EKBARN Cc1c2occ(-c3ccccc3)c2cc2c3ccccc3c(=O)oc12 ZINC000000095375 564090456 /nfs/dbraw/zinc/09/04/56/564090456.db2.gz LJNODJLDIGQHMR-UHFFFAOYSA-N 0 0 326.351 5.668 50 5 EKBARN Cc1c2occ(-c3ccc(F)cc3)c2cc2c3ccccc3c(=O)oc12 ZINC000000095377 564090435 /nfs/dbraw/zinc/09/04/35/564090435.db2.gz IACZZJNCGOPXRZ-UHFFFAOYSA-N 0 0 344.341 5.807 50 5 EKBARN COc1ccc2c3cc4c(cc3oc(=O)c2c1)occ4-c1ccccc1 ZINC000000095385 563977873 /nfs/dbraw/zinc/97/78/73/563977873.db2.gz JSLBYJTUPDLCBM-UHFFFAOYSA-N 0 0 342.350 5.368 50 5 EKBARN COc1ccc(-c2coc3cc4oc(=O)c5ccccc5c4cc32)cc1 ZINC000000095387 564090449 /nfs/dbraw/zinc/09/04/49/564090449.db2.gz UWKKHIGTYQHQRQ-UHFFFAOYSA-N 0 0 342.350 5.368 50 5 EKBARN Cc1ccc(-c2coc3cc4oc(=O)c5ccccc5c4cc32)cc1 ZINC000000095390 201357353 /nfs/dbraw/zinc/35/73/53/201357353.db2.gz IAGKEBKLMSERDB-UHFFFAOYSA-N 0 0 326.351 5.668 50 5 EKBARN Cc1ccc(-c2coc3c2cc2c4ccccc4c(=O)oc2c3C)cc1 ZINC000000095393 201358278 /nfs/dbraw/zinc/35/82/78/201358278.db2.gz OPPPBVAOQGAARB-UHFFFAOYSA-N 0 0 340.378 5.976 50 5 EKBARN O=c1oc2cc3occ(-c4ccc(F)cc4)c3cc2c2ccccc12 ZINC000000095396 201358000 /nfs/dbraw/zinc/35/80/00/201358000.db2.gz BUEFOEZWZNFDAC-UHFFFAOYSA-N 0 0 330.314 5.499 50 5 EKBARN COc1cccc(-c2coc3cc4oc(=O)c5ccccc5c4cc32)c1 ZINC000000095404 209418034 /nfs/dbraw/zinc/41/80/34/209418034.db2.gz XTYHBLSTPCQSFL-UHFFFAOYSA-N 0 0 342.350 5.368 50 5 EKBARN CC(=O)c1cccc(Nc2cc(C)nc3c4ccccc4ccc23)c1 ZINC000000095880 563224308 /nfs/dbraw/zinc/22/43/08/563224308.db2.gz DGRBGMNQWHCTBW-UHFFFAOYSA-N 0 0 326.399 5.643 50 5 EKBARN O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3)=Nc3ccccc3N2)cc1 ZINC000000101992 563982154 /nfs/dbraw/zinc/98/21/54/563982154.db2.gz JBCDOBWKOOOYRT-OAQYLSRUSA-N 0 0 343.386 5.273 50 5 EKBARN O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3)=Nc3ccccc3N2)cc1 ZINC000000101997 563982189 /nfs/dbraw/zinc/98/21/89/563982189.db2.gz JBCDOBWKOOOYRT-NRFANRHFSA-N 0 0 343.386 5.273 50 5 EKBARN CC[C@@H](C)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000102814 563982197 /nfs/dbraw/zinc/98/21/97/563982197.db2.gz QHDBHBUPVJLIRZ-LLVKDONJSA-N 0 0 332.787 5.014 50 5 EKBARN CC[C@H](C)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000102818 206208082 /nfs/dbraw/zinc/20/80/82/206208082.db2.gz QHDBHBUPVJLIRZ-NSHDSACASA-N 0 0 332.787 5.014 50 5 EKBARN CC[C@@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000000103006 209421096 /nfs/dbraw/zinc/42/10/96/209421096.db2.gz DBOGQVVPSUGWNA-LLVKDONJSA-N 0 0 332.787 5.014 50 5 EKBARN CC[C@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000000103009 563982146 /nfs/dbraw/zinc/98/21/46/563982146.db2.gz DBOGQVVPSUGWNA-NSHDSACASA-N 0 0 332.787 5.014 50 5 EKBARN CC[C@@H](C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000000103082 206208210 /nfs/dbraw/zinc/20/82/10/206208210.db2.gz FCVGUBOKKYTMKM-LLVKDONJSA-N 0 0 332.787 5.014 50 5 EKBARN CC[C@H](C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000000103085 206208483 /nfs/dbraw/zinc/20/84/83/206208483.db2.gz FCVGUBOKKYTMKM-NSHDSACASA-N 0 0 332.787 5.014 50 5 EKBARN O=[N+]([O-])C1=Cc2c(ccc3ccccc32)O[C@@H]1c1ccc(Cl)cc1 ZINC000000104498 563226953 /nfs/dbraw/zinc/22/69/53/563226953.db2.gz CIODTBLQDFAALB-LJQANCHMSA-N 0 0 337.762 5.245 50 5 EKBARN O=[N+]([O-])C1=Cc2c(ccc3ccccc32)O[C@H]1c1ccc(Cl)cc1 ZINC000000104502 563226930 /nfs/dbraw/zinc/22/69/30/563226930.db2.gz CIODTBLQDFAALB-IBGZPJMESA-N 0 0 337.762 5.245 50 5 EKBARN O=[N+]([O-])C[C@H](c1c2ccccc2[nH]c1-c1ccccc1)c1ccccc1 ZINC000000114490 563784196 /nfs/dbraw/zinc/78/41/96/563784196.db2.gz OHZDCJJHWPHZJD-IBGZPJMESA-N 0 0 342.398 5.244 50 5 EKBARN O=[N+]([O-])C[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)c1ccccc1 ZINC000000114494 563784200 /nfs/dbraw/zinc/78/42/00/563784200.db2.gz OHZDCJJHWPHZJD-LJQANCHMSA-N 0 0 342.398 5.244 50 5 EKBARN Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C2SCCS2)cc1 ZINC000000122032 563986820 /nfs/dbraw/zinc/98/68/20/563986820.db2.gz ORSRFHMDRGIHNV-UHFFFAOYSA-N 0 0 349.502 5.533 50 5 EKBARN Cc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1[N+](=O)[O-] ZINC000000122385 563986742 /nfs/dbraw/zinc/98/67/42/563986742.db2.gz WMFULMRVCIBDRM-UHFFFAOYSA-N 0 0 340.423 5.402 50 5 EKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(Cl)cc1 ZINC000000125229 563986792 /nfs/dbraw/zinc/98/67/92/563986792.db2.gz ZUYDWYRPRVMBLC-UHFFFAOYSA-N 0 0 333.718 5.418 50 5 EKBARN CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1 ZINC000000125366 209436460 /nfs/dbraw/zinc/43/64/60/209436460.db2.gz LKZLGMAAKNEGCH-UHFFFAOYSA-N 0 0 348.232 5.317 50 5 in-vitro EKBARN Cc1ccc(Sc2ccc(C3SCCS3)cc2[N+](=O)[O-])cc1 ZINC000000129174 563986757 /nfs/dbraw/zinc/98/67/57/563986757.db2.gz FLWOCNHGYQGUGY-UHFFFAOYSA-N 0 0 349.502 5.533 50 5 EKBARN Cc1[nH]c2ccccc2c1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000000135058 209442032 /nfs/dbraw/zinc/44/20/32/209442032.db2.gz NGORFWVFXDRRDX-AWEZNQCLSA-N 0 0 349.217 5.192 50 5 EKBARN Cc1[nH]c2ccccc2c1[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000000135060 563986919 /nfs/dbraw/zinc/98/69/19/563986919.db2.gz NGORFWVFXDRRDX-CQSZACIVSA-N 0 0 349.217 5.192 50 5 EKBARN O=[N+]([O-])c1cccc(Cl)c1SCc1c(F)cccc1Cl ZINC000000139967 563986902 /nfs/dbraw/zinc/98/69/02/563986902.db2.gz MHEXOVWVPUGLSE-UHFFFAOYSA-N 0 0 332.183 5.333 50 5 EKBARN O=[N+]([O-])c1cc(Cl)ccc1SCc1c(F)cccc1Cl ZINC000000139969 209444687 /nfs/dbraw/zinc/44/46/87/209444687.db2.gz KAHYYWMLZHZLQU-UHFFFAOYSA-N 0 0 332.183 5.333 50 5 EKBARN Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(C)c1Cl ZINC000000150495 563987360 /nfs/dbraw/zinc/98/73/60/563987360.db2.gz NJOUKPQEYAXLJI-UHFFFAOYSA-N 0 0 345.704 5.676 50 5 EKBARN Cc1cc(C)cc(Oc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000000159287 563987443 /nfs/dbraw/zinc/98/74/43/563987443.db2.gz MGYPCPQAEMAIGV-UHFFFAOYSA-N 0 0 345.704 5.676 50 5 EKBARN O=[N+]([O-])c1ccc(Cl)c(-c2csc(Nc3ccccc3)n2)c1 ZINC000000159800 563987430 /nfs/dbraw/zinc/98/74/30/563987430.db2.gz DSDGXUQJPJBFJF-UHFFFAOYSA-N 0 0 331.784 5.115 50 5 EKBARN O=[N+]([O-])c1cc(-c2csc(-c3ccc(F)cc3)n2)ccc1Cl ZINC000000165750 205417711 /nfs/dbraw/zinc/41/77/11/205417711.db2.gz MOSPAUAGDXXJRE-UHFFFAOYSA-N 0 0 334.759 5.178 50 5 EKBARN O=[N+]([O-])c1ccc(-c2csc(-c3ccc(F)c(Cl)c3)n2)cc1 ZINC000000166360 563987469 /nfs/dbraw/zinc/98/74/69/563987469.db2.gz MNOWNFHATVXGHA-UHFFFAOYSA-N 0 0 334.759 5.178 50 5 EKBARN O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3Cl)n2)cc1 ZINC000000171891 563987543 /nfs/dbraw/zinc/98/75/43/563987543.db2.gz PYBINZUCRRSMAR-UHFFFAOYSA-N 0 0 331.784 5.115 50 5 EKBARN O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3Cl)n2)c1 ZINC000000171893 563987583 /nfs/dbraw/zinc/98/75/83/563987583.db2.gz BOJQCACSULZWNH-UHFFFAOYSA-N 0 0 331.784 5.115 50 5 EKBARN O=[N+]([O-])c1cccnc1SCc1csc2ccc(Cl)cc12 ZINC000000172505 563987568 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Cc1c2oc(=O)c3ccccc3c2cc2c1O[C@H](c1ccccc1)CC2 ZINC000000490978 564017597 /nfs/dbraw/zinc/01/75/97/564017597.db2.gz GYQVZJIKNDYYDY-FQEVSTJZSA-N 0 0 342.394 5.321 50 5 EKBARN O=[N+]([O-])c1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1 ZINC000000492649 564017653 /nfs/dbraw/zinc/01/76/53/564017653.db2.gz GMXGZPWJMDJIHT-UHFFFAOYSA-N 0 0 340.382 5.452 50 5 EKBARN O=[N+]([O-])c1ccc(-c2ccc(-c3ccc4ccccc4n3)s2)s1 ZINC000000499197 564018406 /nfs/dbraw/zinc/01/84/06/564018406.db2.gz RTYOPPBBVUXRCB-UHFFFAOYSA-N 0 0 338.413 5.600 50 5 EKBARN c1c(-c2ccccc2)nc2nc3c4ccccc4c4ccccc4c3nn12 ZINC000000499232 564018402 /nfs/dbraw/zinc/01/84/02/564018402.db2.gz PXHLRCGLYTXRLH-UHFFFAOYSA-N 0 0 346.393 5.251 50 5 EKBARN Cc1cc2c(-c3ccc([N+](=O)[O-])cc3)cn3c2c(c1)[C@@H](C)CC3(C)C ZINC000000501981 564019085 /nfs/dbraw/zinc/01/90/85/564019085.db2.gz RFDUEQUGXADQHW-AWEZNQCLSA-N 0 0 334.419 5.767 50 5 EKBARN Cc1cc2c(-c3ccc([N+](=O)[O-])cc3)cn3c2c(c1)[C@H](C)CC3(C)C ZINC000000501982 564019070 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Cc1ccc(Cn2c3nc4ccccc4nc3c3cccc(C)c32)cc1 ZINC000000530251 209649504 /nfs/dbraw/zinc/64/95/04/209649504.db2.gz TYABMFVQURMISW-UHFFFAOYSA-N 0 0 337.426 5.403 50 5 EKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)s1 ZINC000000548676 564022919 /nfs/dbraw/zinc/02/29/19/564022919.db2.gz IZQWRIHOBIKDKQ-UHFFFAOYSA-N 0 0 347.399 5.380 50 5 EKBARN Cn1c2ccccc2nc1NCc1c2ccccc2cc2ccccc21 ZINC000000554527 564023072 /nfs/dbraw/zinc/02/30/72/564023072.db2.gz KKJQACUNXKCLJY-UHFFFAOYSA-N 0 0 337.426 5.492 50 5 EKBARN Cc1ccc2c(c1)c1nc3ccccc3nc1n2CCc1ccccc1 ZINC000000558745 564023182 /nfs/dbraw/zinc/02/31/82/564023182.db2.gz LLTSFDNOOUKIJY-UHFFFAOYSA-N 0 0 337.426 5.289 50 5 EKBARN Cc1ccc(-c2nn3c4cc(Cl)ccc4nc3c3ccccc32)cc1 ZINC000000561776 564023287 /nfs/dbraw/zinc/02/32/87/564023287.db2.gz QABRSCPWPVXRJJ-UHFFFAOYSA-N 0 0 343.817 5.665 50 5 EKBARN Clc1ccc2nc3c4ccccc4c(-c4ccccc4)nn3c2c1 ZINC000000561781 564023269 /nfs/dbraw/zinc/02/32/69/564023269.db2.gz XXYCCDBUWBKNRU-UHFFFAOYSA-N 0 0 329.790 5.356 50 5 EKBARN O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000000610685 209676091 /nfs/dbraw/zinc/67/60/91/209676091.db2.gz ADWUFNQPCYWOOT-UHFFFAOYSA-N 0 0 349.346 5.031 50 5 EKBARN CCC(CC)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000613869 564031827 /nfs/dbraw/zinc/03/18/27/564031827.db2.gz UNENXMCADDHJFW-UHFFFAOYSA-N 0 0 344.436 5.121 50 5 EKBARN O=[N+]([O-])c1ccc2nc(SCc3cccc(Cl)c3)sc2c1 ZINC000000617058 564031777 /nfs/dbraw/zinc/03/17/77/564031777.db2.gz QTGBKMOEZRORQQ-UHFFFAOYSA-N 0 0 336.825 5.150 50 5 EKBARN C[C@H]1CCc2nc3ccc4ccccc4c3c(-c3ccc(O)cc3)c2C1 ZINC000000974256 564053789 /nfs/dbraw/zinc/05/37/89/564053789.db2.gz DCPLNOBMFZUHDG-HNNXBMFYSA-N 0 0 339.438 5.885 50 5 EKBARN C[C@@H]1CCc2nc3ccc4ccccc4c3c(-c3ccc(O)cc3)c2C1 ZINC000000974257 564053809 /nfs/dbraw/zinc/05/38/09/564053809.db2.gz DCPLNOBMFZUHDG-OAHLLOKOSA-N 0 0 339.438 5.885 50 5 EKBARN C[C@H]1CCc2nc3ccc4ccccc4c3c(-c3ccccc3O)c2C1 ZINC000000974386 564053797 /nfs/dbraw/zinc/05/37/97/564053797.db2.gz 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564064064 /nfs/dbraw/zinc/06/40/64/564064064.db2.gz SZUDRMRLWJKFRZ-UHFFFAOYSA-N 0 0 344.617 5.162 50 5 EKBARN O=[N+]([O-])c1ccc(C(F)(F)F)cc1SCc1ccccc1Cl ZINC000001399491 564064454 /nfs/dbraw/zinc/06/44/54/564064454.db2.gz HJUWDLVJUUXBKZ-UHFFFAOYSA-N 0 0 347.745 5.559 50 5 EKBARN Cc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1Cl ZINC000001403834 201507219 /nfs/dbraw/zinc/50/72/19/201507219.db2.gz TVCQYDKXXZLALY-UHFFFAOYSA-N 0 0 346.795 5.024 50 5 EKBARN COc1cc(-c2cc(C)c3c(ccc4ccccc43)n2)cc(Cl)c1O ZINC000001422190 564066694 /nfs/dbraw/zinc/06/66/94/564066694.db2.gz SHAIMFHGBVTELY-UHFFFAOYSA-N 0 0 349.817 5.731 50 5 EKBARN Fc1ccc2c(c1)c1nc3ccccc3nc1n2CCc1ccccc1 ZINC000001423962 209745136 /nfs/dbraw/zinc/74/51/36/209745136.db2.gz YYCMCZJUZPCKIK-UHFFFAOYSA-N 0 0 341.389 5.120 50 5 EKBARN O=[N+]([O-])c1ccc2c(c1)Oc1cc(OCc3ccccc3)ccc1C=C2 ZINC000001427835 209746315 /nfs/dbraw/zinc/74/63/15/209746315.db2.gz FVVSAHRLGOSBFN-UHFFFAOYSA-N 0 0 345.354 5.450 50 5 EKBARN O=[N+]([O-])c1ccc(CSc2ccnc3cc(Cl)ccc32)cc1 ZINC000001428473 564066315 /nfs/dbraw/zinc/06/63/15/564066315.db2.gz RBXLHHRLKOUMOO-UHFFFAOYSA-N 0 0 330.796 5.089 50 5 EKBARN O=[N+]([O-])c1cc2[nH]cc3c2c(c1)Oc1c(Cl)cc(Cl)cc1C3 ZINC000001428673 564066862 /nfs/dbraw/zinc/06/68/62/564066862.db2.gz QSWXKNZGSAGOFB-UHFFFAOYSA-N 0 0 335.146 5.079 50 5 EKBARN CN(C)c1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1 ZINC000001438253 564070569 /nfs/dbraw/zinc/07/05/69/564070569.db2.gz FDPKUNOSOCCLQJ-UHFFFAOYSA-N 0 0 338.454 5.610 50 5 EKBARN O=[N+]([O-])c1ccc2c(c1)nc(C1CCCCC1)n2C1CCCCC1 ZINC000001456416 201510381 /nfs/dbraw/zinc/51/03/81/201510381.db2.gz XJNPHBPWHVRPIB-UHFFFAOYSA-N 0 0 327.428 5.497 50 5 EKBARN c1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccccc2)cc1 ZINC000001592864 564095779 /nfs/dbraw/zinc/09/57/79/564095779.db2.gz RLSSAOUKWWQVCG-UHFFFAOYSA-N 0 0 332.406 6.117 50 5 EKBARN Clc1cc(Cl)c2ccc3c(Cl)cc(Cl)c4ccc1c2c43 ZINC000001609606 563396033 /nfs/dbraw/zinc/39/60/33/563396033.db2.gz KNMMEDCCXYQFAX-UHFFFAOYSA-N 0 0 340.036 7.198 50 5 EKBARN c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc32)cc1 ZINC000001615335 201514136 /nfs/dbraw/zinc/51/41/36/201514136.db2.gz FCNCGHJSNVOIKE-UHFFFAOYSA-N 0 0 330.430 7.327 50 5 in-vitro EKBARN c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1 ZINC000001625284 563397505 /nfs/dbraw/zinc/39/75/05/563397505.db2.gz DHDHJYNTEFLIHY-UHFFFAOYSA-N 0 0 332.406 6.117 50 5 in-vitro EKBARN c1ccc(-c2nc3ccc4ccccc4c3nc2-c2ccccc2)cc1 ZINC000001635575 563398089 /nfs/dbraw/zinc/39/80/89/563398089.db2.gz GMULDPVEJSZHIF-UHFFFAOYSA-N 0 0 332.406 6.117 50 5 EKBARN c1ccc(-c2c3cccc4c3c(c3ccccc32)-c2ccccc2-4)cc1 ZINC000001643813 209774241 /nfs/dbraw/zinc/77/42/41/209774241.db2.gz TXOLNFTUMQYDBJ-UHFFFAOYSA-N 0 0 328.414 7.307 50 5 EKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Oc1ccc2ccccc2c1 ZINC000001738413 564084397 /nfs/dbraw/zinc/08/43/97/564084397.db2.gz CHDZZZJYKYPIQX-UHFFFAOYSA-N 0 0 342.738 5.012 50 5 EKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)Sc1ccc(C(C)(C)C)cc1 ZINC000001753426 564087208 /nfs/dbraw/zinc/08/72/08/564087208.db2.gz XTLQUTPKMGFBPB-UHFFFAOYSA-N 0 0 344.436 5.525 50 5 EKBARN O=c1oc2cc(OC/C=C/c3ccccc3)ccc2c2ccccc12 ZINC000001797659 563412566 /nfs/dbraw/zinc/41/25/66/563412566.db2.gz MCUDSIAXRICQHM-RMKNXTFCSA-N 0 0 328.367 5.038 50 5 EKBARN Cc1ccc(C)c(COc2ccc3c4ccccc4c(=O)oc3c2C)c1 ZINC000001797665 563412518 /nfs/dbraw/zinc/41/25/18/563412518.db2.gz PHJQHPZFDJEVPR-UHFFFAOYSA-N 0 0 344.410 5.450 50 5 EKBARN C=Cc1ccc(COc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000001797670 209795774 /nfs/dbraw/zinc/79/57/74/209795774.db2.gz LPDKXTUNESLNHM-UHFFFAOYSA-N 0 0 342.394 5.477 50 5 EKBARN Cc1cc(C(=O)Oc2ccc(C3CCCCC3)cc2)ccc1[N+](=O)[O-] ZINC000001859477 209799959 /nfs/dbraw/zinc/79/99/59/209799959.db2.gz SIDJHMGFSGBUSA-UHFFFAOYSA-N 0 0 339.391 5.170 50 5 EKBARN Clc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1 ZINC000001860615 564117924 /nfs/dbraw/zinc/11/79/24/564117924.db2.gz PASHVRJQIMSUKB-UHFFFAOYSA-N 0 0 343.857 6.587 50 5 EKBARN CCC1=C[C@](C)(CC)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000001875079 135656304 /nfs/dbraw/zinc/65/63/04/135656304.db2.gz DHIOTSTZSHAYEB-NRFANRHFSA-N 0 0 336.435 5.577 50 5 EKBARN CCC1=C[C@@](C)(CC)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000001875080 564089016 /nfs/dbraw/zinc/08/90/16/564089016.db2.gz DHIOTSTZSHAYEB-OAQYLSRUSA-N 0 0 336.435 5.577 50 5 EKBARN CCCC[C@@H](CC)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000001886822 564058021 /nfs/dbraw/zinc/05/80/21/564058021.db2.gz IWEBQDXWXCHTEF-CQSZACIVSA-N 0 0 338.403 5.068 50 5 EKBARN CCCC[C@H](CC)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000001886823 564058019 /nfs/dbraw/zinc/05/80/19/564058019.db2.gz IWEBQDXWXCHTEF-AWEZNQCLSA-N 0 0 338.403 5.068 50 5 EKBARN Cc1ccc2c(ccc3ccc4cc(C)c(Br)cc4c32)c1 ZINC000002023266 563418321 /nfs/dbraw/zinc/41/83/21/563418321.db2.gz GMSIATZDIKZOKD-UHFFFAOYSA-N 0 0 335.244 6.526 50 5 EKBARN Oc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1 ZINC000002026092 563418275 /nfs/dbraw/zinc/41/82/75/563418275.db2.gz SZOXIKCSJTUCRC-UHFFFAOYSA-N 0 0 325.411 5.639 50 5 EKBARN CCCCCc1ccc(-c2ccc(-c3ncc([N+](=O)[O-])cn3)cc2)cc1 ZINC000002026679 201523520 /nfs/dbraw/zinc/52/35/20/201523520.db2.gz ZUWGHKNHTXADEK-UHFFFAOYSA-N 0 0 347.418 5.452 50 5 EKBARN Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)c1 ZINC000002057224 563420169 /nfs/dbraw/zinc/42/01/69/563420169.db2.gz RIVDNMVHQJCAMC-UHFFFAOYSA-N 0 0 325.411 5.639 50 5 EKBARN Clc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1 ZINC000002062040 209815664 /nfs/dbraw/zinc/81/56/64/209815664.db2.gz AUDNXBYVTCSNIB-UHFFFAOYSA-N 0 0 329.830 6.197 50 5 EKBARN c1ccc(-c2ccc(-c3ccnc4ccc5ccccc5c43)cc2)cc1 ZINC000002066673 563420921 /nfs/dbraw/zinc/42/09/21/563420921.db2.gz JSEJOMVHRCCDNF-UHFFFAOYSA-N 0 0 331.418 6.722 50 5 EKBARN CCCCCc1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)nc1 ZINC000002068681 564093779 /nfs/dbraw/zinc/09/37/79/564093779.db2.gz NHMWWMCGGGMILO-UHFFFAOYSA-N 0 0 349.228 5.152 50 5 EKBARN CC(C)(C)c1cc(-c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O ZINC000002073348 564116150 /nfs/dbraw/zinc/11/61/50/564116150.db2.gz NFAPOEUBQBHZKR-UHFFFAOYSA-N 0 0 327.424 5.562 50 5 EKBARN Fc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1 ZINC000002074838 209817732 /nfs/dbraw/zinc/81/77/32/209817732.db2.gz BLFNKTHJTFYZAD-UHFFFAOYSA-N 0 0 327.402 6.073 50 5 EKBARN c1ccc(-c2ccc3c4ccccc4ccc3c2-c2ccccc2)cc1 ZINC000002077489 563421721 /nfs/dbraw/zinc/42/17/21/563421721.db2.gz REMLBGVHPPKHIN-UHFFFAOYSA-N 0 0 330.430 7.327 50 5 EKBARN COc1ccc(-c2cccc3ccc4ccc5ccc(C)cc5c4c32)cc1 ZINC000002077511 563421774 /nfs/dbraw/zinc/42/17/74/563421774.db2.gz UIIULQYSVRZGHB-UHFFFAOYSA-N 0 0 348.445 7.130 50 5 EKBARN C(=C/c1ccc2ccc3ccccc3c2c1)\c1ccc2ccccc2c1 ZINC000002077550 563421723 /nfs/dbraw/zinc/42/17/23/563421723.db2.gz IXFZYKXJNSHZOG-MDZDMXLPSA-N 0 0 330.430 7.317 50 5 EKBARN C(=C/c1cc2c3ccccc3ccc2c2ccccc12)\c1ccccc1 ZINC000002077560 205609932 /nfs/dbraw/zinc/60/99/32/205609932.db2.gz YXKDWJWVQCHFMJ-CCEZHUSRSA-N 0 0 330.430 7.317 50 5 EKBARN C(=C/c1cc2ccccc2c2ccccc12)\c1ccc2ccccc2c1 ZINC000002077647 563421727 /nfs/dbraw/zinc/42/17/27/563421727.db2.gz 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UNYDMQPBOXZNCS-UHFFFAOYSA-N 0 0 349.842 6.418 50 5 EKBARN Fc1cccc2sc3c(c21)c1c(ccc2ccccc21)nc3Cl ZINC000002125201 201525579 /nfs/dbraw/zinc/52/55/79/201525579.db2.gz SHOCWXAGLOUWGA-UHFFFAOYSA-N 0 0 337.806 6.548 50 5 EKBARN Clc1nc2ccccc2c2c1sc1sc3ccccc3c12 ZINC000002125228 563423151 /nfs/dbraw/zinc/42/31/51/563423151.db2.gz VLPJPODIMFXYDF-UHFFFAOYSA-N 0 0 325.845 6.471 50 5 EKBARN c1ccc2c(c1)sc1cnc3ccc4ccc5ccccc5c4c3c12 ZINC000002125231 563423140 /nfs/dbraw/zinc/42/31/40/563423140.db2.gz BEROKAZEWUBTDH-UHFFFAOYSA-N 0 0 335.431 6.909 50 5 EKBARN CC(C)=CCC/C(C)=C/COc1ccc2c(c1)oc(=O)c1ccccc12 ZINC000002133809 564118855 /nfs/dbraw/zinc/11/88/55/564118855.db2.gz YLUHBZPLCCDBPK-GHRIWEEISA-N 0 0 348.442 6.018 50 5 EKBARN Cc1cc2ccc3ccc4ccccc4c3c2c2c1ccc1ccccc12 ZINC000002143280 209823467 /nfs/dbraw/zinc/82/34/67/209823467.db2.gz NYCMZBHQDRJVRZ-UHFFFAOYSA-N 0 0 342.441 7.761 50 5 EKBARN O=c1oc(=O)c2c1c1ccc3cccc4c5cccc6ccc2c(c65)c1c34 ZINC000002154912 209825592 /nfs/dbraw/zinc/82/55/92/209825592.db2.gz NIFHFNGNLCXSRN-UHFFFAOYSA-N 0 0 346.341 5.233 50 5 EKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Sc1ccc(Cl)cc1 ZINC000002156212 564119508 /nfs/dbraw/zinc/11/95/08/564119508.db2.gz ISWVSZKLQIYPKJ-UHFFFAOYSA-N 0 0 343.191 5.226 50 5 EKBARN Cc1cc2c(cc1C)CSC(C)(c1cccc([N+](=O)[O-])c1)SC2 ZINC000002159052 564119506 /nfs/dbraw/zinc/11/95/06/564119506.db2.gz CCRPLTGXQHEODY-UHFFFAOYSA-N 0 0 345.489 5.565 50 5 EKBARN CCCCCOc1cc([N+](=O)[O-])c(OCCCCC)cc1Cl ZINC000002160319 564120124 /nfs/dbraw/zinc/12/01/24/564120124.db2.gz KYPVWKBGUMRHJJ-UHFFFAOYSA-N 0 0 329.824 5.386 50 5 EKBARN CC(C)(C)CC(C)(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002164979 564120142 /nfs/dbraw/zinc/12/01/42/564120142.db2.gz QFONTSLPDNORGE-UHFFFAOYSA-N 0 0 341.451 5.888 50 5 EKBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)Oc1ccc2ccccc2c1 ZINC000002165642 564120192 /nfs/dbraw/zinc/12/01/92/564120192.db2.gz GSNUVGIWDXSXQZ-UHFFFAOYSA-N 0 0 342.738 5.012 50 5 EKBARN CC(=O)Oc1cc(C)c2cc(C(C)=O)c3cc(C(C)C)ccc3c2c1 ZINC000002167181 209826141 /nfs/dbraw/zinc/82/61/41/209826141.db2.gz SPZOQBPBLSMOKJ-UHFFFAOYSA-N 0 0 334.415 5.553 50 5 EKBARN O=C(Nc1cccc([N+](=O)[O-])c1)N(C1CCCCC1)C1CCCCC1 ZINC000002172191 564120677 /nfs/dbraw/zinc/12/06/77/564120677.db2.gz OJZQSXPJLKIKHW-UHFFFAOYSA-N 0 0 345.443 5.094 50 5 EKBARN c1ccc(-c2nc(-c3ccccc3)c3ccc4ccccc4c3n2)cc1 ZINC000002172327 564076062 /nfs/dbraw/zinc/07/60/62/564076062.db2.gz GEZASDFBKHUKNE-UHFFFAOYSA-N 0 0 332.406 6.117 50 5 EKBARN Clc1ccccc1-c1nc2ccc3ccccc3c2c2c1CCC2 ZINC000002176593 201526637 /nfs/dbraw/zinc/52/66/37/201526637.db2.gz HCUJHRZWJIKENM-UHFFFAOYSA-N 0 0 329.830 6.197 50 5 EKBARN c1ccc(Oc2c3ccccc3cc3c4cccc5c4c(cc32)CC5)cc1 ZINC000002184626 563425946 /nfs/dbraw/zinc/42/59/46/563425946.db2.gz XJRCPTPXILOQBG-UHFFFAOYSA-N 0 0 346.429 7.037 50 5 EKBARN Fc1ccc(-c2cc(-c3ccccc3)nc3ccc4ccccc4c32)cc1 ZINC000002186775 563426254 /nfs/dbraw/zinc/42/62/54/563426254.db2.gz PPJLZUOIKNTGSM-UHFFFAOYSA-N 0 0 349.408 6.861 50 5 EKBARN CC(C)Cc1cc(-c2ccc(Cl)cc2)nc2ccc3ccccc3c12 ZINC000002186874 563426129 /nfs/dbraw/zinc/42/61/29/563426129.db2.gz ZHHNDYUYRQYIRS-UHFFFAOYSA-N 0 0 345.873 6.907 50 5 EKBARN Brc1ccc2[nH]c3c(ccc4c5ccccc5[nH]c43)c2c1 ZINC000002191333 563426685 /nfs/dbraw/zinc/42/66/85/563426685.db2.gz DKUSDLASMXWOIF-UHFFFAOYSA-N 0 0 335.204 5.718 50 5 EKBARN Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)c2c1 ZINC000002273527 201528658 /nfs/dbraw/zinc/52/86/58/201528658.db2.gz XZOFSFHWHCVYAH-UHFFFAOYSA-N 0 0 340.382 5.785 50 5 EKBARN CC(C)c1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1 ZINC000002293908 564131741 /nfs/dbraw/zinc/13/17/41/564131741.db2.gz VSOXYVYDGCDMRL-UHFFFAOYSA-N 0 0 337.466 6.667 50 5 EKBARN CCCCOc1cc(OCCCC)c2c(c1)oc(=O)c1ccccc12 ZINC000002295609 209838287 /nfs/dbraw/zinc/83/82/87/209838287.db2.gz CTNDFXFLXFYHNQ-UHFFFAOYSA-N 0 0 340.419 5.304 50 5 EKBARN O=[N+]([O-])/C(=C(\SCc1ccccc1)c1ccccc1)c1ccccc1 ZINC000002306869 563559023 /nfs/dbraw/zinc/55/90/23/563559023.db2.gz KBSAZMQLPVDKBP-MRCUWXFGSA-N 0 0 347.439 5.723 50 5 EKBARN Cc1cc(-c2ccc(Br)cc2)nc2ccc3ccccc3c12 ZINC000002311878 563429028 /nfs/dbraw/zinc/42/90/28/563429028.db2.gz PXQRLPYFMXYBTN-UHFFFAOYSA-N 0 0 348.243 6.126 50 5 EKBARN Fc1cccc(Cl)c1-c1nc2ccc3ccccc3c2c2c1CCC2 ZINC000002317226 564132153 /nfs/dbraw/zinc/13/21/53/564132153.db2.gz JKTFFLDUCRRDDJ-UHFFFAOYSA-N 0 0 347.820 6.336 50 5 EKBARN Clc1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1 ZINC000002334029 564132285 /nfs/dbraw/zinc/13/22/85/564132285.db2.gz UYTKUSYRAUIQTN-UHFFFAOYSA-N 0 0 329.830 6.197 50 5 EKBARN CCOC(=O)CCCCC(=O)c1cc2ccccc2c2ccccc12 ZINC000002378955 209845957 /nfs/dbraw/zinc/84/59/57/209845957.db2.gz ACVBCOREVPEMIE-UHFFFAOYSA-N 0 0 334.415 5.299 50 5 EKBARN CCCCCCn1c2ccc(OC)cc2c2nc3ccccc3nc21 ZINC000002427097 209848206 /nfs/dbraw/zinc/84/82/06/209848206.db2.gz MUQUHVJIAMTZII-UHFFFAOYSA-N 0 0 333.435 5.327 50 5 EKBARN CCCCCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000002450660 564135640 /nfs/dbraw/zinc/13/56/40/564135640.db2.gz JGXANGMCUVJWIE-UHFFFAOYSA-N 0 0 337.854 5.971 50 5 EKBARN CCCCC1CCC(c2noc(-c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000002466139 564132145 /nfs/dbraw/zinc/13/21/45/564132145.db2.gz XKZBSUBAMVBRLW-UHFFFAOYSA-N 0 0 329.400 5.109 50 5 EKBARN O=[N+]([O-])c1ccc(SC2CCCCC2)c(C2SCCS2)c1 ZINC000002534513 258049894 /nfs/dbraw/zinc/04/98/94/258049894.db2.gz SMPROZCEUPMIPE-UHFFFAOYSA-N 0 0 341.523 5.498 50 5 EKBARN Cc1ccc2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2n1 ZINC000002543431 564150582 /nfs/dbraw/zinc/15/05/82/564150582.db2.gz HZHHHTFKZRVLQO-UHFFFAOYSA-N 0 0 348.280 5.263 50 5 EKBARN c1ccc2c(c1)ccc1c2ccc2c3ccc4ccccc4c3ccc12 ZINC000002558781 201535376 /nfs/dbraw/zinc/53/53/76/201535376.db2.gz BBZGENAFADIERZ-UHFFFAOYSA-N 0 0 328.414 7.453 50 5 EKBARN O=[N+]([O-])c1cccc(-c2csc(Nc3cccc4ccccc43)n2)c1 ZINC000002561864 564150880 /nfs/dbraw/zinc/15/08/80/564150880.db2.gz QOALCYKYNLUIEU-UHFFFAOYSA-N 0 0 347.399 5.615 50 5 EKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc2ccccc2c1 ZINC000002561895 564150891 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C[C@H]1CCc2c(c3c(ccc4ccccc43)nc2-c2ccccc2O)C1 ZINC000004123505 210126556 /nfs/dbraw/zinc/12/65/56/210126556.db2.gz HAHITMYPNGXMEN-HNNXBMFYSA-N 0 0 339.438 5.885 50 5 EKBARN CC(C)(C)c1cc(Nc2ccccc2[N+](=O)[O-])cc(C(C)(C)C)c1O ZINC000004140762 210131392 /nfs/dbraw/zinc/13/13/92/210131392.db2.gz XVJHOKUIIZBQGG-UHFFFAOYSA-N 0 0 342.439 5.639 50 5 EKBARN O=[N+]([O-])c1ccc(/C=C/c2nc(-c3ccccc3)c3ccccn23)cc1 ZINC000004158368 210133677 /nfs/dbraw/zinc/13/36/77/210133677.db2.gz QCJTXKYXDBVRMY-SDNWHVSQSA-N 0 0 341.370 5.080 50 5 EKBARN Cc1c2ccccc2nc2c(F)c(N3CCCCC3)c(F)c(F)c12 ZINC000004168849 564160992 /nfs/dbraw/zinc/16/09/92/564160992.db2.gz QYEKQJZTGTXEDE-UHFFFAOYSA-N 0 0 330.353 5.104 50 5 EKBARN Cc1c2ccccc2nc2c(F)c(NC3CCCCC3)c(F)c(F)c12 ZINC000004168860 210138065 /nfs/dbraw/zinc/13/80/65/210138065.db2.gz ORYLNFHGODQDOL-UHFFFAOYSA-N 0 0 344.380 5.858 50 5 EKBARN O=[N+]([O-])c1cccc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)c1 ZINC000004199680 201593467 /nfs/dbraw/zinc/59/34/67/201593467.db2.gz 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Cc1ccc2c(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000004614007 563931616 /nfs/dbraw/zinc/93/16/16/563931616.db2.gz YQWDGAFGIZWODC-UHFFFAOYSA-N 0 0 346.795 5.024 50 5 EKBARN CC(C)(C)c1cc(Nc2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1 ZINC000004614850 563932238 /nfs/dbraw/zinc/93/22/38/563932238.db2.gz CGCZGHDNCRVCII-UHFFFAOYSA-N 0 0 342.439 5.639 50 5 EKBARN O=[N+]([O-])c1ccc(/C=C/c2c3ccccc3cc3ccccc32)cc1 ZINC000004618777 210232718 /nfs/dbraw/zinc/23/27/18/210232718.db2.gz UPYXQXXAUPVWFL-SDNWHVSQSA-N 0 0 325.367 6.072 50 5 EKBARN Cc1cc2nc(SCc3cc([N+](=O)[O-])ccc3Cl)[nH]c2cc1C ZINC000004619263 210231919 /nfs/dbraw/zinc/23/19/19/210231919.db2.gz TUELDSNEKPJXJM-UHFFFAOYSA-N 0 0 347.827 5.034 50 5 EKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ccccc2c1Cl ZINC000004644254 563962165 /nfs/dbraw/zinc/96/21/65/563962165.db2.gz KSWAKUNCGSYFAM-UHFFFAOYSA-N 0 0 346.795 5.024 50 5 EKBARN COc1ccc2c3c4ccccc4sc3c(Cl)nc2c1OC ZINC000004656125 210239116 /nfs/dbraw/zinc/23/91/16/210239116.db2.gz 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ZINC000004670470 210242241 /nfs/dbraw/zinc/24/22/41/210242241.db2.gz IFJIPWWOMVPEFF-HDPALTEOSA-N 0 0 334.847 5.265 50 5 EKBARN O=[N+]([O-])c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 ZINC000004706957 210254937 /nfs/dbraw/zinc/25/49/37/210254937.db2.gz PTXSLTRBHSDZGS-UHFFFAOYSA-N 0 0 347.399 5.615 50 5 EKBARN Cc1cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)ccc1[N+](=O)[O-] ZINC000004712887 563966022 /nfs/dbraw/zinc/96/60/22/563966022.db2.gz PFLGGGNFKFESJI-UHFFFAOYSA-N 0 0 346.342 5.055 50 5 EKBARN O=c1c2ccccc2c2nc3ccccc3sc-2c1-c1ccccc1 ZINC000004713504 210256727 /nfs/dbraw/zinc/25/67/27/210256727.db2.gz KAMRUQRENQXMDN-UHFFFAOYSA-N 0 0 339.419 5.582 50 5 EKBARN CCc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1 ZINC000004719345 563966060 /nfs/dbraw/zinc/96/60/60/563966060.db2.gz QTOGALQYYLFDRC-UHFFFAOYSA-N 0 0 337.466 6.496 50 5 EKBARN O=[N+]([O-])c1ccc(-c2ccc(/C=C/c3ccc4ccccc4n3)o2)cc1 ZINC000004733063 563970380 /nfs/dbraw/zinc/97/03/80/563970380.db2.gz GIKDVOCCAPHTKR-FMIVXFBMSA-N 0 0 342.354 5.573 50 5 EKBARN Clc1ccc(-c2nn3c4ccccc4nc3c3ccccc32)cc1 ZINC000004739198 210264785 /nfs/dbraw/zinc/26/47/85/210264785.db2.gz YLEWYAMOZWCHKF-UHFFFAOYSA-N 0 0 329.790 5.356 50 5 EKBARN Cc1cc2c(s1)[C@@H]1CCCC[C@@H]1O[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000004745364 210267429 /nfs/dbraw/zinc/26/74/29/210267429.db2.gz GJORDXSPHQSITF-HYVNUMGLSA-N 0 0 329.421 5.111 50 5 EKBARN Cc1cc2c(s1)[C@@H]1CCCC[C@H]1O[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000004745369 210266687 /nfs/dbraw/zinc/26/66/87/210266687.db2.gz GJORDXSPHQSITF-DJIMGWMZSA-N 0 0 329.421 5.111 50 5 EKBARN O=c1c2ccccc2c2ccc3c(=O)c4ccccc4c4ccc1c2c43 ZINC000004769055 210273909 /nfs/dbraw/zinc/27/39/09/210273909.db2.gz ZTWQZJLUUZHJGS-UHFFFAOYSA-N 0 0 332.358 5.049 50 5 in-vitro EKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)Oc1cccc2ccccc21 ZINC000004771277 210274552 /nfs/dbraw/zinc/27/45/52/210274552.db2.gz YXYJPOLQMKSZIK-UHFFFAOYSA-N 0 0 342.738 5.012 50 5 EKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)Oc1ccc2ccccc2c1 ZINC000004771283 210274183 /nfs/dbraw/zinc/27/41/83/210274183.db2.gz UEJLBNHLDISTAJ-UHFFFAOYSA-N 0 0 342.738 5.012 50 5 EKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N(C1CCCCC1)C1CCCCC1 ZINC000004776672 210275636 /nfs/dbraw/zinc/27/56/36/210275636.db2.gz MOVSABSAOJNJCO-UHFFFAOYSA-N 0 0 345.443 5.094 50 5 EKBARN Cc1ccc(NC(=O)OC2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1 ZINC000004799734 210279957 /nfs/dbraw/zinc/27/99/57/210279957.db2.gz NQFKUSSPXMCSDL-UHFFFAOYSA-N 0 0 334.416 5.057 50 5 EKBARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])Oc1ccc2ccccc2c1 ZINC000004800854 210280028 /nfs/dbraw/zinc/28/00/28/210280028.db2.gz UFJKLDBZVPPPDD-UHFFFAOYSA-N 0 0 342.738 5.012 50 5 EKBARN CCCOc1ccc2ccccc2c1/C=C/c1onc(C)c1[N+](=O)[O-] ZINC000004809696 210282855 /nfs/dbraw/zinc/28/28/55/210282855.db2.gz WCBKGXYFXHLQEW-PKNBQFBNSA-N 0 0 338.363 5.004 50 5 EKBARN Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1[N+](=O)[O-] ZINC000004818679 210285687 /nfs/dbraw/zinc/28/56/87/210285687.db2.gz LCYCYUWIAHSTFT-UHFFFAOYSA-N 0 0 346.342 5.055 50 5 EKBARN O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(Cc2ccccc2)cc1 ZINC000004818925 210285805 /nfs/dbraw/zinc/28/58/05/210285805.db2.gz QQGLLOBZQCTDRO-UHFFFAOYSA-N 0 0 339.778 5.631 50 5 EKBARN c1ccc(-c2nnc3c4ccccc4n4c5ccccc5[nH]c4c2-3)cc1 ZINC000004864302 210305721 /nfs/dbraw/zinc/30/57/21/210305721.db2.gz UCOBXWBCPFTLFZ-UHFFFAOYSA-N 0 0 334.382 5.184 50 5 EKBARN CCc1ccc(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000004872514 201624207 /nfs/dbraw/zinc/62/42/07/201624207.db2.gz WKWLPFHYRYLCNI-UHFFFAOYSA-N 0 0 325.393 5.024 50 5 EKBARN O=[N+]([O-])c1ccccc1-c1ccc(CNc2ccc(F)c(Cl)c2)o1 ZINC000004986107 210349207 /nfs/dbraw/zinc/34/92/07/210349207.db2.gz MNAVDKRWOHPYAV-UHFFFAOYSA-N 0 0 346.745 5.259 50 5 EKBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)c2ccccc21 ZINC000004996289 210354118 /nfs/dbraw/zinc/35/41/18/210354118.db2.gz VQRAACBAPSPIKS-UHFFFAOYSA-N 0 0 343.726 5.053 50 5 EKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1sc2ccccc2c1Cl ZINC000005006094 210358317 /nfs/dbraw/zinc/35/83/17/210358317.db2.gz PTWAVKNFTAJVKE-UHFFFAOYSA-N 0 0 346.795 5.024 50 5 EKBARN CCCCC1CCC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000005028187 210367097 /nfs/dbraw/zinc/36/70/97/210367097.db2.gz IKVUOBHISLFXNN-UHFFFAOYSA-N 0 0 338.835 5.183 50 5 EKBARN CC[C@@H](C)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1 ZINC000005041273 210371851 /nfs/dbraw/zinc/37/18/51/210371851.db2.gz XUKITKVGLAOVHO-GFCCVEGCSA-N 0 0 343.452 5.226 50 5 EKBARN CC[C@H](C)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1 ZINC000005041274 210371181 /nfs/dbraw/zinc/37/11/81/210371181.db2.gz XUKITKVGLAOVHO-LBPRGKRZSA-N 0 0 343.452 5.226 50 5 EKBARN CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005041407 210370906 /nfs/dbraw/zinc/37/09/06/210370906.db2.gz CHCZZXPEPFDIKG-UHFFFAOYSA-N 0 0 341.411 5.486 50 5 EKBARN O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000005041748 210372891 /nfs/dbraw/zinc/37/28/91/210372891.db2.gz KHMWMKCEEFGNOP-UHFFFAOYSA-N 0 0 349.346 5.031 50 5 EKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1Oc1ccccc1 ZINC000005042081 210373153 /nfs/dbraw/zinc/37/31/53/210373153.db2.gz YQKPSUBJRKVSCD-UHFFFAOYSA-N 0 0 349.346 5.031 50 5 EKBARN O=[N+]([O-])c1ccc(Oc2cccc(OCc3ccc(F)cc3)c2)cc1 ZINC000005060010 201636773 /nfs/dbraw/zinc/63/67/73/201636773.db2.gz NBPHRSPXSKKCSO-UHFFFAOYSA-N 0 0 339.322 5.105 50 5 EKBARN O=[N+]([O-])c1cccc(C2=Nc3ccccc3N[C@H](c3ccccc3)C2)c1 ZINC000005061598 210379976 /nfs/dbraw/zinc/37/99/76/210379976.db2.gz FKSZGDCJEQJSTR-FQEVSTJZSA-N 0 0 343.386 5.273 50 5 EKBARN O=[N+]([O-])c1cccc(C2=Nc3ccccc3N[C@@H](c3ccccc3)C2)c1 ZINC000005061600 210380460 /nfs/dbraw/zinc/38/04/60/210380460.db2.gz FKSZGDCJEQJSTR-HXUWFJFHSA-N 0 0 343.386 5.273 50 5 EKBARN CCc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000005064787 210381801 /nfs/dbraw/zinc/38/18/01/210381801.db2.gz NYFZETTVAOFMBN-UHFFFAOYSA-N 0 0 325.393 5.024 50 5 EKBARN CC(C)c1cccc(C(C)C)c1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000005065510 210382101 /nfs/dbraw/zinc/38/21/01/210382101.db2.gz KCAZBFBFVWISTD-UHFFFAOYSA-N 0 0 340.423 5.023 50 5 EKBARN O=c1oc2ccc3ccccc3c2cc1-c1nc2cc(Cl)ccc2[nH]1 ZINC000005125729 210394799 /nfs/dbraw/zinc/39/47/99/210394799.db2.gz LTABNDFPZDIKAC-UHFFFAOYSA-N 0 0 346.773 5.143 50 5 EKBARN Cc1ccc(Nc2cc(C)nc3c(C)c(C)cc([N+](=O)[O-])c23)c(C)c1 ZINC000005129260 210397131 /nfs/dbraw/zinc/39/71/31/210397131.db2.gz MORMZPOPNSADAK-UHFFFAOYSA-N 0 0 335.407 5.429 50 5 EKBARN CSc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000005130251 210396419 /nfs/dbraw/zinc/39/64/19/210396419.db2.gz IYBYYVJBARGXQP-RUDMXATFSA-N 0 0 328.418 5.097 50 5 EKBARN Cc1cc(Nc2ccc(Cl)cc2)c2c(n1)c(C)ccc2[N+](=O)[O-] ZINC000005199698 564000393 /nfs/dbraw/zinc/00/03/93/564000393.db2.gz PBWZNOWNRSPMFA-UHFFFAOYSA-N 0 0 327.771 5.157 50 5 EKBARN CC(C)(C)c1cc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)c1 ZINC000005284196 564002422 /nfs/dbraw/zinc/00/24/22/564002422.db2.gz BAALLZBRXDLXNG-UHFFFAOYSA-N 0 0 331.415 6.226 50 5 EKBARN O=[N+]([O-])c1cccc(-c2cn3c4ccc5ccccc5c4sc3n2)c1 ZINC000005297551 563525690 /nfs/dbraw/zinc/52/56/90/563525690.db2.gz PMFKESPDXLDZBD-UHFFFAOYSA-N 0 0 345.383 5.277 50 5 EKBARN O=[N+]([O-])c1ccc(C2=Nc3ccccc3N[C@H](c3ccccc3)C2)cc1 ZINC000005336791 564002671 /nfs/dbraw/zinc/00/26/71/564002671.db2.gz NVJKTFHDGNHETK-FQEVSTJZSA-N 0 0 343.386 5.273 50 5 EKBARN O=[N+]([O-])c1ccc(C2=Nc3ccccc3N[C@@H](c3ccccc3)C2)cc1 ZINC000005336815 564002662 /nfs/dbraw/zinc/00/26/62/564002662.db2.gz NVJKTFHDGNHETK-HXUWFJFHSA-N 0 0 343.386 5.273 50 5 EKBARN O=[N+]([O-])c1ccc([C@@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 ZINC000005444482 564076014 /nfs/dbraw/zinc/07/60/14/564076014.db2.gz DXLWOONDISUFKL-SFHVURJKSA-N 0 0 349.415 5.012 50 5 EKBARN O=[N+]([O-])c1ccc([C@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 ZINC000005444485 564076015 /nfs/dbraw/zinc/07/60/15/564076015.db2.gz DXLWOONDISUFKL-GOSISDBHSA-N 0 0 349.415 5.012 50 5 EKBARN CO[P@@](=Nc1ccccc1[N+](=O)[O-])(c1ccc(C)o1)C(C)(C)C ZINC000005445578 564004082 /nfs/dbraw/zinc/00/40/82/564004082.db2.gz FVDIAZVTHZCSSR-QHCPKHFHSA-N 0 0 336.328 5.014 50 5 EKBARN CO[P@](=Nc1ccccc1[N+](=O)[O-])(c1ccc(C)o1)C(C)(C)C ZINC000005445581 210465904 /nfs/dbraw/zinc/46/59/04/210465904.db2.gz FVDIAZVTHZCSSR-HSZRJFAPSA-N 0 0 336.328 5.014 50 5 EKBARN O=[N+]([O-])c1ccccc1SN1c2ccccc2CCc2ccccc21 ZINC000005446878 564004169 /nfs/dbraw/zinc/00/41/69/564004169.db2.gz IRGMMTVVTNCVCI-UHFFFAOYSA-N 0 0 348.427 5.539 50 5 EKBARN CCO[C@@H](c1cccc([N+](=O)[O-])c1)n1c2ccccc2c2ccccc21 ZINC000005485260 564004674 /nfs/dbraw/zinc/00/46/74/564004674.db2.gz VBILVMCOZPUPHS-NRFANRHFSA-N 0 0 346.386 5.286 50 5 EKBARN CCO[C@H](c1cccc([N+](=O)[O-])c1)n1c2ccccc2c2ccccc21 ZINC000005485266 564004670 /nfs/dbraw/zinc/00/46/70/564004670.db2.gz VBILVMCOZPUPHS-OAQYLSRUSA-N 0 0 346.386 5.286 50 5 EKBARN COc1ccc2nc3cc(Cl)ccc3c(Oc3ccccc3)c2c1 ZINC000005488391 563534719 /nfs/dbraw/zinc/53/47/19/563534719.db2.gz CKWITQOQGJPKOE-UHFFFAOYSA-N 0 0 335.790 5.842 50 5 EKBARN Cc1ccc(C)c(Oc2ccc([N+](=O)[O-])c(C(=O)c3ccccc3)c2)c1 ZINC000005539243 564005135 /nfs/dbraw/zinc/00/51/35/564005135.db2.gz MBDVSTZFCKLZBT-UHFFFAOYSA-N 0 0 347.370 5.235 50 5 EKBARN O=[N+]([O-])C[C@H](c1c(-c2ccccc2)cc2ccccn21)c1ccccc1 ZINC000005574044 564005740 /nfs/dbraw/zinc/00/57/40/564005740.db2.gz AATNRQNYMPMFCG-NRFANRHFSA-N 0 0 342.398 5.015 50 5 EKBARN O=[N+]([O-])C[C@@H](c1c(-c2ccccc2)cc2ccccn21)c1ccccc1 ZINC000005574050 210493193 /nfs/dbraw/zinc/49/31/93/210493193.db2.gz AATNRQNYMPMFCG-OAQYLSRUSA-N 0 0 342.398 5.015 50 5 EKBARN O=[N+]([O-])c1ccc2c3c(ccc(/C(Cl)=C/c4ccccc4)c31)CC2 ZINC000005584479 210494882 /nfs/dbraw/zinc/49/48/82/210494882.db2.gz PCWLJFKBYKAJEB-ATVHPVEESA-N 0 0 335.790 5.584 50 5 EKBARN O=[N+]([O-])c1ccc([C@H](c2ccccc2)c2cccc3ccccc32)cc1 ZINC000005601579 564006264 /nfs/dbraw/zinc/00/62/64/564006264.db2.gz PELDIKBQPGVMOM-QHCPKHFHSA-N 0 0 339.394 5.928 50 5 EKBARN O=[N+]([O-])c1ccc([C@@H](c2ccccc2)c2cccc3ccccc32)cc1 ZINC000005601583 564006273 /nfs/dbraw/zinc/00/62/73/564006273.db2.gz PELDIKBQPGVMOM-HSZRJFAPSA-N 0 0 339.394 5.928 50 5 EKBARN CP(C)(=Nc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000005602559 564006295 /nfs/dbraw/zinc/00/62/95/564006295.db2.gz OIMFKDLBMWEBFQ-UHFFFAOYSA-N 0 0 332.384 5.656 50 5 EKBARN O=C1OC(c2ccccc2)=N/C1=C\c1cc2ccccc2c2ccccc12 ZINC000005603466 210499330 /nfs/dbraw/zinc/49/93/30/210499330.db2.gz RGUUWUJJAZYKJE-JCMHNJIXSA-N 0 0 349.389 5.338 50 5 EKBARN O=[N+]([O-])c1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1 ZINC000005671449 205781635 /nfs/dbraw/zinc/78/16/35/205781635.db2.gz QKFXXWNKOSVXGD-UHFFFAOYSA-N 0 0 331.784 5.115 50 5 EKBARN CNc1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)cc1[N+](=O)[O-] ZINC000005694723 210519507 /nfs/dbraw/zinc/51/95/07/210519507.db2.gz XNFNIGBCGBEUIX-FNORWQNLSA-N 0 0 339.420 5.033 50 5 EKBARN CSc1sc(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 ZINC000005721342 564006049 /nfs/dbraw/zinc/00/60/49/564006049.db2.gz ZAFYHEHKYGNLOE-UHFFFAOYSA-N 0 0 328.418 5.107 50 5 EKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1 ZINC000005729077 564024045 /nfs/dbraw/zinc/02/40/45/564024045.db2.gz KACWDVXKKYFVLQ-UHFFFAOYSA-N 0 0 347.399 5.380 50 5 EKBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cc2ccccc2)cc1 ZINC000005737226 564024623 /nfs/dbraw/zinc/02/46/23/564024623.db2.gz MBTILJXJGUMBIS-UHFFFAOYSA-N 0 0 339.778 5.631 50 5 EKBARN O=[N+]([O-])c1ccc(N2N=C(c3cccs3)C[C@H]2c2ccccc2)cc1 ZINC000005738002 210526397 /nfs/dbraw/zinc/52/63/97/210526397.db2.gz GNIMWEIFHYKODN-SFHVURJKSA-N 0 0 349.415 5.012 50 5 EKBARN O=[N+]([O-])c1ccc(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)cc1 ZINC000005738185 564024589 /nfs/dbraw/zinc/02/45/89/564024589.db2.gz GNIMWEIFHYKODN-GOSISDBHSA-N 0 0 349.415 5.012 50 5 EKBARN Cc1c(OC/C=C/c2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000005921520 563554387 /nfs/dbraw/zinc/55/43/87/563554387.db2.gz GTDGGIFUGNCTKA-JXMROGBWSA-N 0 0 342.394 5.347 50 5 EKBARN O=c1c2ccccc2c2ccc3sc4ccccc4c4ccc1c2c34 ZINC000005935088 210562680 /nfs/dbraw/zinc/56/26/80/210562680.db2.gz NVNWZZLOQBHTCW-UHFFFAOYSA-N 0 0 336.415 6.312 50 5 EKBARN CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000005997090 564057508 /nfs/dbraw/zinc/05/75/08/564057508.db2.gz PVLZXXBEWQSTFD-SEYXRHQNSA-N 0 0 349.386 5.065 50 5 EKBARN C[C@@H]1CCc2c(nc3ccc4ccccc4c3c2-c2cccc(O)c2)C1 ZINC000006028429 564057668 /nfs/dbraw/zinc/05/76/68/564057668.db2.gz QVNOWAFPHUBVIL-OAHLLOKOSA-N 0 0 339.438 5.885 50 5 EKBARN C[C@H]1CCc2c(nc3ccc4ccccc4c3c2-c2cccc(O)c2)C1 ZINC000006028430 564057701 /nfs/dbraw/zinc/05/77/01/564057701.db2.gz QVNOWAFPHUBVIL-HNNXBMFYSA-N 0 0 339.438 5.885 50 5 EKBARN Oc1ccccc1-c1cc(-c2ccccc2)c2c(ccc3ncccc32)n1 ZINC000006039935 564116226 /nfs/dbraw/zinc/11/62/26/564116226.db2.gz FXYCLFXFYHTFTR-UHFFFAOYSA-N 0 0 348.405 5.823 50 5 EKBARN C[C@@H]1CCc2c(nc3ccc4ccccc4c3c2-c2ccccc2O)C1 ZINC000006040742 564072348 /nfs/dbraw/zinc/07/23/48/564072348.db2.gz PXLZSAKAQJPNNB-OAHLLOKOSA-N 0 0 339.438 5.885 50 5 EKBARN C[C@H]1CCc2c(nc3ccc4ccccc4c3c2-c2ccccc2O)C1 ZINC000006040743 564072350 /nfs/dbraw/zinc/07/23/50/564072350.db2.gz PXLZSAKAQJPNNB-HNNXBMFYSA-N 0 0 339.438 5.885 50 5 EKBARN CCCCCCN(CCCCCC)C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000006042062 564072356 /nfs/dbraw/zinc/07/23/56/564072356.db2.gz LNSNOPHRYQLONO-UHFFFAOYSA-N 0 0 348.487 5.127 50 5 EKBARN Cc1ccc(C)c(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000006183890 201675598 /nfs/dbraw/zinc/67/55/98/201675598.db2.gz QEBAROHEKCNJLL-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN O=[N+]([O-])c1ccccc1[C@H]1CC(c2ccccc2)=Nc2ccccc2N1 ZINC000006392768 564085472 /nfs/dbraw/zinc/08/54/72/564085472.db2.gz ZVIQCJUYFVFVOY-HXUWFJFHSA-N 0 0 343.386 5.273 50 5 EKBARN O=[N+]([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=Nc2ccccc2N1 ZINC000006392772 564085471 /nfs/dbraw/zinc/08/54/71/564085471.db2.gz ZVIQCJUYFVFVOY-FQEVSTJZSA-N 0 0 343.386 5.273 50 5 EKBARN O=[N+]([O-])c1cccc2ccc(/C=C/c3c(Cl)cccc3Cl)nc21 ZINC000006473427 210637737 /nfs/dbraw/zinc/63/77/37/210637737.db2.gz HEFSMLCUVQSPDM-MDZDMXLPSA-N 0 0 345.185 5.620 50 5 EKBARN O=[N+]([O-])c1ccc2nc3c(c(-c4ccccc4)c2c1)Cc1ccccc1-3 ZINC000006508502 210643313 /nfs/dbraw/zinc/64/33/13/210643313.db2.gz FSSPKDDRRTVVPM-UHFFFAOYSA-N 0 0 338.366 5.381 50 5 EKBARN CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1 ZINC000006515744 564091380 /nfs/dbraw/zinc/09/13/80/564091380.db2.gz IYBQCZYBNVAPKL-UHFFFAOYSA-N 0 0 339.313 5.703 50 5 EKBARN O=[N+]([O-])c1cccc2ccc(/C=C/c3cccc(Cl)c3Cl)nc21 ZINC000006530588 210647241 /nfs/dbraw/zinc/64/72/41/210647241.db2.gz BJVSNJODQLXDMO-VQHVLOKHSA-N 0 0 345.185 5.620 50 5 EKBARN Cc1cc(C(C)(C)C)ccc1OC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000006548587 210650920 /nfs/dbraw/zinc/65/09/20/210650920.db2.gz HJUOUVSXKSABHC-UHFFFAOYSA-N 0 0 347.798 5.073 50 5 EKBARN Cc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1C ZINC000006581061 210657174 /nfs/dbraw/zinc/65/71/74/210657174.db2.gz MPOHNQURPISKQZ-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN COc1ccc(/C=C(/Cl)c2nc3ccccc3c3ccccc32)cc1 ZINC000006585792 201362418 /nfs/dbraw/zinc/36/24/18/201362418.db2.gz IJPQSXURMPACNC-XSFVSMFZSA-N 0 0 345.829 6.134 50 5 EKBARN O=[N+]([O-])c1cccnc1Oc1ccc(-c2nc3ccccc3s2)cc1 ZINC000006604738 564093072 /nfs/dbraw/zinc/09/30/72/564093072.db2.gz AYCPKKIYPUWYOU-UHFFFAOYSA-N 0 0 349.371 5.059 50 5 EKBARN O=C(/C=C/c1cccs1)OCc1nc2ccccc2c2ccccc12 ZINC000006607975 564033259 /nfs/dbraw/zinc/03/32/59/564033259.db2.gz SFUSFDZYFFRXKS-VAWYXSNFSA-N 0 0 345.423 5.206 50 5 EKBARN O=C(/C=C/c1ccsc1)OCc1nc2ccccc2c2ccccc12 ZINC000006820571 564033518 /nfs/dbraw/zinc/03/35/18/564033518.db2.gz YTQKLXDBNYMBLE-MDZDMXLPSA-N 0 0 345.423 5.206 50 5 EKBARN O=[N+]([O-])c1cccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)ccc21 ZINC000006865369 210730339 /nfs/dbraw/zinc/73/03/39/210730339.db2.gz ZHTDZJBRHDRGRI-RMKNXTFCSA-N 0 0 344.292 5.332 50 5 EKBARN Brc1c2ccccc2c(Br)c2ccccc12 ZINC000006920369 563591709 /nfs/dbraw/zinc/59/17/09/563591709.db2.gz BRUOAURMAFDGLP-UHFFFAOYSA-N 0 0 336.026 5.518 50 5 in-vitro EKBARN O=[N+]([O-])c1ccc(Oc2nc(-c3cccs3)nc3ccccc32)cc1 ZINC000007016321 564103235 /nfs/dbraw/zinc/10/32/35/564103235.db2.gz QFLYSPZNEIOORK-UHFFFAOYSA-N 0 0 349.371 5.059 50 5 EKBARN O=c1cc(CNc2ccc3c(c2)CCC3)c2c(ccc3ccccc32)o1 ZINC000007278425 564106167 /nfs/dbraw/zinc/10/61/67/564106167.db2.gz CEJDKFUOWNNTSB-UHFFFAOYSA-N 0 0 341.410 5.047 50 5 EKBARN O=[N+]([O-])c1ccc(Nc2ccc(Cl)c(Cl)c2)c2cccnc21 ZINC000007737571 564122433 /nfs/dbraw/zinc/12/24/33/564122433.db2.gz IYMOVPGFMICSST-UHFFFAOYSA-N 0 0 334.162 5.193 50 5 EKBARN COc1ccc(SCc2cc(=O)oc3ccc4ccccc4c23)cc1 ZINC000007790262 564123372 /nfs/dbraw/zinc/12/33/72/564123372.db2.gz VKVUNELHTDJTAF-UHFFFAOYSA-N 0 0 348.423 5.247 50 5 EKBARN Cc1ccccc1-c1cc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1 ZINC000007847967 564124209 /nfs/dbraw/zinc/12/42/09/564124209.db2.gz HFKLEVCSOVVKJR-UHFFFAOYSA-N 0 0 340.382 5.785 50 5 EKBARN O=[N+]([O-])c1ccc2nc(-c3ccccc3F)cc(-c3ccccc3)c2c1 ZINC000007848011 210854874 /nfs/dbraw/zinc/85/48/74/210854874.db2.gz OXHIDFRIJBRWLR-UHFFFAOYSA-N 0 0 344.345 5.616 50 5 EKBARN Cc1ccc(-c2cc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)cc1 ZINC000007848052 201731452 /nfs/dbraw/zinc/73/14/52/201731452.db2.gz PTSVVHAPQLSOSE-UHFFFAOYSA-N 0 0 340.382 5.785 50 5 EKBARN O=[N+]([O-])c1ccc2nc(-c3ccc(O)cc3)cc(-c3ccccc3)c2c1 ZINC000007848061 564124219 /nfs/dbraw/zinc/12/42/19/564124219.db2.gz DHBZRLCHAAXAAM-UHFFFAOYSA-N 0 0 342.354 5.183 50 5 EKBARN O=[N+]([O-])c1ccc2nc(-c3cccs3)cc(-c3ccccc3)c2c1 ZINC000007848076 564124208 /nfs/dbraw/zinc/12/42/08/564124208.db2.gz ZPNCSFQOENOXDQ-UHFFFAOYSA-N 0 0 332.384 5.539 50 5 EKBARN Cc1ccc(/C=C\c2cc3ccccc3c3ccccc23)c2ccccc12 ZINC000008383972 563628592 /nfs/dbraw/zinc/62/85/92/563628592.db2.gz CETGRWGQZJRMTP-MSUUIHNZSA-N 0 0 344.457 7.625 50 5 EKBARN C(=C\c1cc2c3ccccc3ccc2c2ccccc12)\c1ccccc1 ZINC000008383993 563628559 /nfs/dbraw/zinc/62/85/59/563628559.db2.gz YXKDWJWVQCHFMJ-PFONDFGASA-N 0 0 330.430 7.317 50 5 EKBARN Cc1ccc(/C=C\c2cc3c4ccccc4ccc3c3ccccc23)cc1 ZINC000008383995 563628641 /nfs/dbraw/zinc/62/86/41/563628641.db2.gz RGFCNQBUJNIYJU-PFONDFGASA-N 0 0 344.457 7.625 50 5 EKBARN Cc1cc2nc(-c3cc4c(ccc5ccccc54)oc3=O)[nH]c2cc1C ZINC000008411844 262520683 /nfs/dbraw/zinc/52/06/83/262520683.db2.gz KNZPBBGBCZTCAV-UHFFFAOYSA-N 0 0 340.382 5.106 50 5 EKBARN O=[N+]([O-])c1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 ZINC000008687467 564017556 /nfs/dbraw/zinc/01/75/56/564017556.db2.gz LXGCTGNEHPKAOP-UHFFFAOYSA-N 0 0 326.355 5.477 50 5 aggregator EKBARN Cc1nc(SCc2nc3ccccc3c3ccccc23)nc(C)c1C ZINC000008726609 564167026 /nfs/dbraw/zinc/16/70/26/564167026.db2.gz CVHTZXKGNIJLDT-UHFFFAOYSA-N 0 0 345.471 5.396 50 5 EKBARN O=[N+]([O-])c1cccc(Oc2ncnc3scc(-c4ccccc4)c32)c1 ZINC000008848304 211010218 /nfs/dbraw/zinc/01/02/18/211010218.db2.gz YLFDYCBDPJXPGL-UHFFFAOYSA-N 0 0 349.371 5.059 50 5 EKBARN Fc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc1 ZINC000009239146 211058168 /nfs/dbraw/zinc/05/81/68/211058168.db2.gz PIGUYGXWAKZSIV-UHFFFAOYSA-N 0 0 349.408 6.861 50 5 EKBARN O=[N+]([O-])c1ccc2nc(-c3ccccc3)c(F)c(-c3ccccc3)c2c1 ZINC000009458453 211088045 /nfs/dbraw/zinc/08/80/45/211088045.db2.gz KMQMLJUGOFLPGB-UHFFFAOYSA-N 0 0 344.345 5.616 50 5 EKBARN Cc1cccc(C)c1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000009519987 564174003 /nfs/dbraw/zinc/17/40/03/564174003.db2.gz ADBWOGGIGVXBNZ-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN O=[N+]([O-])c1cccc(/C=C(\Cl)c2ncc(-c3ccc(F)cc3)o2)c1 ZINC000011334389 201807678 /nfs/dbraw/zinc/80/76/78/201807678.db2.gz SFODTCVABYPMGG-DHDCSXOGSA-N 0 0 344.729 5.126 50 5 EKBARN CC(C)c1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000012382994 211363628 /nfs/dbraw/zinc/36/36/28/211363628.db2.gz PGBXSLBUVQKVHA-ONNFQVAWSA-N 0 0 344.798 5.024 50 5 EKBARN O=[N+]([O-])c1ccc(CSc2nc3cc(Cl)ccc3s2)cc1 ZINC000012577893 211415156 /nfs/dbraw/zinc/41/51/56/211415156.db2.gz OAFFUGKQCAIHQR-UHFFFAOYSA-N 0 0 336.825 5.150 50 5 EKBARN O=[N+]([O-])c1cccc(CSc2nc3cc(Cl)ccc3s2)c1 ZINC000012577899 564060004 /nfs/dbraw/zinc/06/00/04/564060004.db2.gz MMKIDJXHQDJZEK-UHFFFAOYSA-N 0 0 336.825 5.150 50 5 EKBARN O=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2Cl)c2ncccc12 ZINC000012624233 564061079 /nfs/dbraw/zinc/06/10/79/564061079.db2.gz CPHKNMQWISYKQJ-UHFFFAOYSA-N 0 0 349.173 5.029 50 5 EKBARN CC(C)=CCC/C(C)=C\COc1ccc2c(c1)oc(=O)c1ccccc12 ZINC000012660117 564135468 /nfs/dbraw/zinc/13/54/68/564135468.db2.gz YLUHBZPLCCDBPK-LGMDPLHJSA-N 0 0 348.442 6.018 50 5 EKBARN O=[N+]([O-])c1c(Cc2ccccc2)nc2ccccc2c1-c1ccccc1 ZINC000012699569 564063418 /nfs/dbraw/zinc/06/34/18/564063418.db2.gz WNEMAKUVLGTEDR-UHFFFAOYSA-N 0 0 340.382 5.401 50 5 EKBARN C[C@@H](Sc1ncc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1 ZINC000012912459 211481703 /nfs/dbraw/zinc/48/17/03/211481703.db2.gz YWVMKMPLHOCXNV-LLVKDONJSA-N 0 0 344.367 5.242 50 5 EKBARN C[C@H](Sc1ncc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1 ZINC000012912463 211481358 /nfs/dbraw/zinc/48/13/58/211481358.db2.gz YWVMKMPLHOCXNV-NSHDSACASA-N 0 0 344.367 5.242 50 5 EKBARN CSc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1[N+](=O)[O-] ZINC000013140821 564136068 /nfs/dbraw/zinc/13/60/68/564136068.db2.gz BGNONIABZOXAFH-UHFFFAOYSA-N 0 0 344.436 5.001 50 5 EKBARN Cc1ccc(C)c(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000013141583 564136084 /nfs/dbraw/zinc/13/60/84/564136084.db2.gz GNTUAFRYZKYZPY-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN c1ccc(-c2cc(-c3cccnc3)nc3ccc4ccccc4c32)cc1 ZINC000013281344 563693464 /nfs/dbraw/zinc/69/34/64/563693464.db2.gz BUTGOHFSAALWDY-UHFFFAOYSA-N 0 0 332.406 6.117 50 5 EKBARN Cc1ccc(-c2cc(-c3cccnc3)nc3ccc4ccccc4c32)cc1 ZINC000013281347 211540742 /nfs/dbraw/zinc/54/07/42/211540742.db2.gz OFOWBHFOPJPVKQ-UHFFFAOYSA-N 0 0 346.433 6.425 50 5 EKBARN Cc1ccc(-c2cc(-c3ccncc3)nc3ccc4ccccc4c32)cc1 ZINC000013281352 564136132 /nfs/dbraw/zinc/13/61/32/564136132.db2.gz FCVMIZVVIONNCM-UHFFFAOYSA-N 0 0 346.433 6.425 50 5 EKBARN Cc1ccc(-c2cc(-c3ccccn3)nc3ccc4ccccc4c32)cc1 ZINC000013282371 564136138 /nfs/dbraw/zinc/13/61/38/564136138.db2.gz DPPBJOXVJXEGDB-UHFFFAOYSA-N 0 0 346.433 6.425 50 5 EKBARN C/C(=C\c1ccccc1[N+](=O)[O-])c1cc2ccccc2c2ccccc12 ZINC000013468213 211562565 /nfs/dbraw/zinc/56/25/65/211562565.db2.gz REZNQRSOZYMQNE-JQIJEIRASA-N 0 0 339.394 6.462 50 5 EKBARN O=[N+]([O-])c1ccc(/C=C(/c2nc3ccccc3[nH]2)c2ccccc2)cc1 ZINC000013640767 563930925 /nfs/dbraw/zinc/93/09/25/563930925.db2.gz KFWXONJRYPUOOJ-NBVRZTHBSA-N 0 0 341.370 5.060 50 5 EKBARN O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4ccccc4s3)cc2)nc1 ZINC000014855505 564025012 /nfs/dbraw/zinc/02/50/12/564025012.db2.gz CYCISUWYKTVQQO-UHFFFAOYSA-N 0 0 349.371 5.059 50 5 EKBARN Brc1ccc2nc3oc4ccc5ccccc5c4cc-3c2c1 ZINC000015016237 563772406 /nfs/dbraw/zinc/77/24/06/563772406.db2.gz LGSNJYSNORJJPQ-UHFFFAOYSA-N 0 0 348.199 6.002 50 5 EKBARN O=[N+]([O-])c1cc2sc(-c3ccccc3)c(Cl)c2c([N+](=O)[O-])c1 ZINC000015084475 564053300 /nfs/dbraw/zinc/05/33/00/564053300.db2.gz GKOIFTCLTMTIGL-UHFFFAOYSA-N 0 0 334.740 5.038 50 5 EKBARN O=[N+]([O-])c1cc2sc(-c3ccc(Cl)cc3)cc2c([N+](=O)[O-])c1 ZINC000015085305 564053261 /nfs/dbraw/zinc/05/32/61/564053261.db2.gz RETYKPPDLJRIBS-UHFFFAOYSA-N 0 0 334.740 5.038 50 5 EKBARN O=[N+]([O-])c1ccccc1Oc1nc(-c2cccs2)nc2ccccc21 ZINC000015205226 211807625 /nfs/dbraw/zinc/80/76/25/211807625.db2.gz RNUUIHWNMDNNJQ-UHFFFAOYSA-N 0 0 349.371 5.059 50 5 EKBARN CCC(CC)[C@@H]1O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2CCCC[C@@H]21 ZINC000015219104 201952281 /nfs/dbraw/zinc/95/22/81/201952281.db2.gz JZAOGXMHBXOVBR-ZSYWTGECSA-N 0 0 333.428 5.004 50 5 EKBARN COc1ccc([N+](=O)[O-])cc1OCc1c(C)cc(C(C)(C)C)cc1C ZINC000015545166 564067899 /nfs/dbraw/zinc/06/78/99/564067899.db2.gz IMZPZZDZCHTAJM-UHFFFAOYSA-N 0 0 343.423 5.097 50 5 EKBARN COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O ZINC000015974341 563801249 /nfs/dbraw/zinc/80/12/49/563801249.db2.gz XXLIIZLXPLCTCD-UHFFFAOYSA-N 0 0 341.410 5.258 50 5 EKBARN O=[N+]([O-])c1ccc(-c2ccc(/C=C\c3nc4ccccc4o3)o2)cc1 ZINC000016677409 564092799 /nfs/dbraw/zinc/09/27/99/564092799.db2.gz OOPIBQNKYVJHIS-BENRWUELSA-N 0 0 332.315 5.166 50 5 EKBARN O=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccc(Cl)cc1)c1ccccc1-2 ZINC000017284560 564116880 /nfs/dbraw/zinc/11/68/80/564116880.db2.gz OCNWYTXNTVILNH-ODLFYWEKSA-N 0 0 333.774 5.818 50 5 EKBARN c1ccc(-c2cc(-c3ccncc3)nc3ccc4ccccc4c32)cc1 ZINC000017360642 211967696 /nfs/dbraw/zinc/96/76/96/211967696.db2.gz LSLDJBSKNUBBOE-UHFFFAOYSA-N 0 0 332.406 6.117 50 5 EKBARN Cc1ccc(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)c(C)c1 ZINC000019880547 212078735 /nfs/dbraw/zinc/07/87/35/212078735.db2.gz ZHFMRAOUQTUWNU-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN O=[N+]([O-])c1ccc(Cl)c(/C=C/c2nc3cc(Cl)ccc3o2)c1 ZINC000020916346 212187017 /nfs/dbraw/zinc/18/70/17/212187017.db2.gz WWNPTJIVQANZQT-LZCJLJQNSA-N 0 0 335.146 5.213 50 5 EKBARN O=[N+]([O-])c1ccc(COc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000021060966 564033018 /nfs/dbraw/zinc/03/30/18/564033018.db2.gz ZDTRJGXSXNOMGE-UHFFFAOYSA-N 0 0 332.570 5.134 50 5 EKBARN C[C@@H](SC1=Nc2ccccc2CS1)c1cccc([N+](=O)[O-])c1 ZINC000022022398 212271298 /nfs/dbraw/zinc/27/12/98/212271298.db2.gz YAYGGHRRKQXNNF-LLVKDONJSA-N 0 0 330.434 5.324 50 5 EKBARN C[C@H](SC1=Nc2ccccc2CS1)c1cccc([N+](=O)[O-])c1 ZINC000022022399 212271555 /nfs/dbraw/zinc/27/15/55/212271555.db2.gz YAYGGHRRKQXNNF-NSHDSACASA-N 0 0 330.434 5.324 50 5 EKBARN CC(=O)n1c2ccccc2c2c1c1ccccc1n2Cc1ccccc1 ZINC000022341839 563918592 /nfs/dbraw/zinc/91/85/92/563918592.db2.gz CWGHHHRLEXDKEO-UHFFFAOYSA-N 0 0 338.410 5.458 50 5 EKBARN CCCCCc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 ZINC000023504987 212380549 /nfs/dbraw/zinc/38/05/49/212380549.db2.gz ZWACSNWRHOUWRT-UHFFFAOYSA-N 0 0 337.379 5.045 50 5 EKBARN O=[N+]([O-])c1ccc(/C=C/c2cc(Cl)c3ccc(Cl)cc3n2)o1 ZINC000023549999 212382388 /nfs/dbraw/zinc/38/23/88/212382388.db2.gz SDZUAFJNLVAWIC-NSCUHMNNSA-N 0 0 335.146 5.213 50 5 EKBARN c1csc(-c2cc(-c3ccncc3)nc3ccc4ccccc4c32)c1 ZINC000023634358 202105697 /nfs/dbraw/zinc/10/56/97/202105697.db2.gz JZAAENPKDNIMOG-UHFFFAOYSA-N 0 0 338.435 6.179 50 5 EKBARN CC(C)c1ccc(NCc2cc(=O)oc3ccc4ccccc4c23)cc1 ZINC000023865411 212397324 /nfs/dbraw/zinc/39/73/24/212397324.db2.gz ZDIKSKHVEKMKSM-UHFFFAOYSA-N 0 0 343.426 5.682 50 5 EKBARN C[C@@H](Nc1ccc([N+](=O)[O-])c2cccnc12)c1cc2ccccc2o1 ZINC000024059380 563991631 /nfs/dbraw/zinc/99/16/31/563991631.db2.gz XHOMYEZZCQTSAY-GFCCVEGCSA-N 0 0 333.347 5.062 50 5 EKBARN C[C@H](Nc1ccc([N+](=O)[O-])c2cccnc12)c1cc2ccccc2o1 ZINC000024059382 212407977 /nfs/dbraw/zinc/40/79/77/212407977.db2.gz XHOMYEZZCQTSAY-LBPRGKRZSA-N 0 0 333.347 5.062 50 5 EKBARN COc1cccc(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)c1 ZINC000025043047 212456196 /nfs/dbraw/zinc/45/61/96/212456196.db2.gz YIPSUPZSWQOOGA-UHFFFAOYSA-N 0 0 346.795 5.047 50 5 EKBARN Cc1ccc(NCc2cc(=O)oc3ccc4ccccc4c23)cc1F ZINC000025425453 563884633 /nfs/dbraw/zinc/88/46/33/563884633.db2.gz PICZVWFPJMVDGF-UHFFFAOYSA-N 0 0 333.362 5.006 50 5 EKBARN COc1cccc(SCc2cc(=O)oc3ccc4ccccc4c23)c1 ZINC000027661348 212571817 /nfs/dbraw/zinc/57/18/17/212571817.db2.gz JLGDWZUFFHSFQT-UHFFFAOYSA-N 0 0 348.423 5.247 50 5 EKBARN c1ccc2[nH]c(SCc3nc4ccccc4c4ccccc34)nc2c1 ZINC000030834357 202199138 /nfs/dbraw/zinc/19/91/38/202199138.db2.gz BGKPVVISPIUPOX-UHFFFAOYSA-N 0 0 341.439 5.557 50 5 EKBARN O=[N+]([O-])c1cc(Nc2ccnc3ccc(Cl)cc32)ccc1Cl ZINC000032604920 202229118 /nfs/dbraw/zinc/22/91/18/202229118.db2.gz IFKJSVCVMRZTBT-UHFFFAOYSA-N 0 0 334.162 5.193 50 5 EKBARN O=[N+]([O-])c1cccc(CSCc2csc(-c3ccccc3)n2)c1 ZINC000032778654 202234400 /nfs/dbraw/zinc/23/44/00/202234400.db2.gz KZFGNKIWTMDRRY-UHFFFAOYSA-N 0 0 342.445 5.152 50 5 EKBARN O=C(Nc1ccc(/C=C\c2ccccc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000033284702 563972955 /nfs/dbraw/zinc/97/29/55/563972955.db2.gz XIBZMWRMSVNAAA-KHPPLWFESA-N 0 0 344.370 5.018 50 5 EKBARN O=[N+]([O-])c1cccc(-c2ccc(/C=C\c3nc4ccccc4o3)o2)c1 ZINC000033403146 563983922 /nfs/dbraw/zinc/98/39/22/563983922.db2.gz RMVVNGFGIMBBSY-LUAWRHEFSA-N 0 0 332.315 5.166 50 5 EKBARN C=CSc1sc(Cl)c(N(C)Cc2ccccc2)c1[N+](=O)[O-] ZINC000036056684 213059764 /nfs/dbraw/zinc/05/97/64/213059764.db2.gz DSWAECAWVRSCAU-UHFFFAOYSA-N 0 0 340.857 5.182 50 5 EKBARN c1ccc(-c2ccc3ccc4ccc(-c5ccccc5)nc4c3n2)cc1 ZINC000038342715 213207432 /nfs/dbraw/zinc/20/74/32/213207432.db2.gz HVCVRVKEIKXBIF-UHFFFAOYSA-N 0 0 332.406 6.117 50 5 EKBARN C[C@@H](c1ccc(Cl)cc1Cl)N(C)Cc1csc([N+](=O)[O-])c1 ZINC000040149685 564168388 /nfs/dbraw/zinc/16/83/88/564168388.db2.gz BEOCKGCZLWGNAE-VIFPVBQESA-N 0 0 345.251 5.156 50 5 EKBARN C[C@H](c1ccc(Cl)cc1Cl)N(C)Cc1csc([N+](=O)[O-])c1 ZINC000040149686 564168376 /nfs/dbraw/zinc/16/83/76/564168376.db2.gz BEOCKGCZLWGNAE-SECBINFHSA-N 0 0 345.251 5.156 50 5 EKBARN Cc1ccc2ccccc2c1C(=O)c1ccc2ccc3ccccc3c2c1 ZINC000045068511 564076270 /nfs/dbraw/zinc/07/62/70/564076270.db2.gz MRCMNORUHNUMAF-UHFFFAOYSA-N 0 0 346.429 6.686 50 5 EKBARN CC(=O)Oc1c2ccc3ccccc3c2cc2ccc3ccccc3c21 ZINC000045068526 213705582 /nfs/dbraw/zinc/70/55/82/213705582.db2.gz GVUNXRIZUZDGSG-UHFFFAOYSA-N 0 0 336.390 6.225 50 5 EKBARN CC(=O)Oc1c2ccc3ccccc3c2cc2c3ccccc3ccc21 ZINC000045068532 564076269 /nfs/dbraw/zinc/07/62/69/564076269.db2.gz QMADBPXBJOUUQG-UHFFFAOYSA-N 0 0 336.390 6.225 50 5 EKBARN O=[N+]([O-])c1cccc(-c2csc3nc4c(ccc5ccccc45)n23)c1 ZINC000048554516 564129410 /nfs/dbraw/zinc/12/94/10/564129410.db2.gz YTNIUVSMADMSBV-UHFFFAOYSA-N 0 0 345.383 5.277 50 5 EKBARN c1ccc([C@@H]2c3ccccc3-c3c2c2ccccc2c2ccccc32)cc1 ZINC000050075721 214044133 /nfs/dbraw/zinc/04/41/33/214044133.db2.gz FZXCWGXBQYVKFP-RUZDIDTESA-N 0 0 342.441 7.154 50 5 EKBARN c1ccc([C@H]2c3ccccc3-c3c2c2ccccc2c2ccccc32)cc1 ZINC000050075723 563988297 /nfs/dbraw/zinc/98/82/97/563988297.db2.gz FZXCWGXBQYVKFP-VWLOTQADSA-N 0 0 342.441 7.154 50 5 EKBARN Brc1ccc2c(ccc3cc(Br)ccc32)c1 ZINC000051951740 214109709 /nfs/dbraw/zinc/10/97/09/214109709.db2.gz NGDWMVTZPZDKPM-UHFFFAOYSA-N 0 0 336.026 5.518 50 5 EKBARN Brc1ccc2cc3cc(Br)ccc3cc2c1 ZINC000055168545 214283091 /nfs/dbraw/zinc/28/30/91/214283091.db2.gz BPRGLVVFWRNXEP-UHFFFAOYSA-N 0 0 336.026 5.518 50 5 EKBARN O=C(Nc1cnc2ccccc2c1)c1cc2ccccc2c2cccnc12 ZINC000058911744 202774187 /nfs/dbraw/zinc/77/41/87/202774187.db2.gz GOVNMXXDUZQYQG-UHFFFAOYSA-N 0 0 349.393 5.189 50 5 EKBARN c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1 ZINC000064622647 563956851 /nfs/dbraw/zinc/95/68/51/563956851.db2.gz QSQIGGCOCHABAP-UHFFFAOYSA-N 0 0 328.414 7.453 50 5 in-vitro EKBARN Cc1[nH]c2ccccc2c1-c1csc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000065542958 214956087 /nfs/dbraw/zinc/95/60/87/214956087.db2.gz XDSGWECOSVSDEC-UHFFFAOYSA-N 0 0 335.388 5.175 50 5 EKBARN Cc1ccc(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)c(C)c1 ZINC000067321682 215134144 /nfs/dbraw/zinc/13/41/44/215134144.db2.gz VEFCRONTIPUJLC-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN Cc1ccc(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)cc1C ZINC000067321703 215133578 /nfs/dbraw/zinc/13/35/78/215133578.db2.gz XIWDDQNBDOSUCE-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN Cc1cc(C)c(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)cc1C ZINC000067321719 215133986 /nfs/dbraw/zinc/13/39/86/215133986.db2.gz RJSVIHUMXFJMKK-UHFFFAOYSA-N 0 0 339.420 5.387 50 5 EKBARN Cc1cc(C)c(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000067321721 215134092 /nfs/dbraw/zinc/13/40/92/215134092.db2.gz FUCUATILOIQJSF-UHFFFAOYSA-N 0 0 339.420 5.387 50 5 EKBARN O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3Cl)cs2)c1 ZINC000067321824 215133554 /nfs/dbraw/zinc/13/35/54/215133554.db2.gz MMHWDDKCEHQRCJ-UHFFFAOYSA-N 0 0 331.784 5.115 50 5 EKBARN O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 ZINC000067321826 564165658 /nfs/dbraw/zinc/16/56/58/564165658.db2.gz GGBYJMDNJOQJQM-UHFFFAOYSA-N 0 0 331.784 5.115 50 5 EKBARN O=[N+]([O-])c1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)c1 ZINC000067321885 202911603 /nfs/dbraw/zinc/91/16/03/202911603.db2.gz JPHAHTJYPSMNOM-UHFFFAOYSA-N 0 0 331.784 5.115 50 5 EKBARN O=[N+]([O-])c1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1 ZINC000067321889 215133628 /nfs/dbraw/zinc/13/36/28/215133628.db2.gz ILWZJIXSBIMREM-UHFFFAOYSA-N 0 0 331.784 5.115 50 5 EKBARN Cc1sc(Nc2cccc([N+](=O)[O-])c2)nc1-c1ccc(C)cc1 ZINC000067321986 215133654 /nfs/dbraw/zinc/13/36/54/215133654.db2.gz MDYNBTCYVCCBCB-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN Cc1sc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1ccc(C)cc1 ZINC000067321987 215133953 /nfs/dbraw/zinc/13/39/53/215133953.db2.gz ZMALXIIIFGJALG-UHFFFAOYSA-N 0 0 325.393 5.079 50 5 EKBARN Cc1sc(Nc2cccc([N+](=O)[O-])c2)nc1-c1ccc(F)c(C)c1 ZINC000067322005 564165673 /nfs/dbraw/zinc/16/56/73/564165673.db2.gz ARTMPNVXARGBKP-UHFFFAOYSA-N 0 0 343.383 5.218 50 5 EKBARN Cc1sc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1ccc(F)c(C)c1 ZINC000067322007 215133744 /nfs/dbraw/zinc/13/37/44/215133744.db2.gz SADGTSLAKMTOCQ-UHFFFAOYSA-N 0 0 343.383 5.218 50 5 EKBARN Cc1sc(Nc2cccc([N+](=O)[O-])c2)nc1-c1ccc(Cl)cc1 ZINC000067322035 215133822 /nfs/dbraw/zinc/13/38/22/215133822.db2.gz VEZIXSDAGCBEMK-UHFFFAOYSA-N 0 0 345.811 5.424 50 5 EKBARN Cc1sc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Cl)cc1 ZINC000067322036 215133760 /nfs/dbraw/zinc/13/37/60/215133760.db2.gz NVBNBUZBIFHLTR-UHFFFAOYSA-N 0 0 345.811 5.424 50 5 EKBARN c1ccc(-c2cccc3cc4cccc(-c5ccccc5)c4cc32)cc1 ZINC000068568350 202966472 /nfs/dbraw/zinc/96/64/72/202966472.db2.gz YOIZYESWUGBDSN-UHFFFAOYSA-N 0 0 330.430 7.327 50 5 EKBARN Cc1c2cccc(-c3ccccc3)c2cc2c(-c3ccccc3)cccc12 ZINC000068568352 563963248 /nfs/dbraw/zinc/96/32/48/563963248.db2.gz DGDOSXZUMQDCFX-UHFFFAOYSA-N 0 0 344.457 7.635 50 5 EKBARN C(=C/c1cccc2ccc3ccc4ccccc4c3c12)\c1ccccc1 ZINC000068569290 215318386 /nfs/dbraw/zinc/31/83/86/215318386.db2.gz OWVQNZVTUIJVIB-BUHFOSPRSA-N 0 0 330.430 7.317 50 5 EKBARN C(=C\c1ccc2ccc3ccccc3c2c1)\c1ccc2ccccc2c1 ZINC000068569294 215318239 /nfs/dbraw/zinc/31/82/39/215318239.db2.gz IXFZYKXJNSHZOG-KTKRTIGZSA-N 0 0 330.430 7.317 50 5 EKBARN Cc1ccc(/C=C/c2ccc3ccc4ccc5ccccc5c4c3c2)cc1 ZINC000068569328 202966643 /nfs/dbraw/zinc/96/66/43/202966643.db2.gz LQDYTQMWCUPWNJ-ZHACJKMWSA-N 0 0 344.457 7.625 50 5 EKBARN C(=C\c1ccc2ccc3ccc4ccccc4c3c2c1)\c1ccccc1 ZINC000068569435 215318319 /nfs/dbraw/zinc/31/83/19/215318319.db2.gz QUSCSNXGRSOOHC-KHPPLWFESA-N 0 0 330.430 7.317 50 5 EKBARN C(=C\c1cccc2ccc3ccc4ccccc4c3c12)\c1ccccc1 ZINC000068569437 563963249 /nfs/dbraw/zinc/96/32/49/563963249.db2.gz OWVQNZVTUIJVIB-YPKPFQOOSA-N 0 0 330.430 7.317 50 5 EKBARN Cc1cc(C(C)(C)C)ccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000071767240 203111898 /nfs/dbraw/zinc/11/18/98/203111898.db2.gz MPZWTMKAWXKDGT-UHFFFAOYSA-N 0 0 346.408 5.260 50 5 EKBARN O=c1oc2ccc3ccccc3c2cc1Cc1c[nH]c2ccccc12 ZINC000071769153 203111916 /nfs/dbraw/zinc/11/19/16/203111916.db2.gz CIHQFVAJOQQIET-UHFFFAOYSA-N 0 0 325.367 5.018 50 5 EKBARN Brc1cccc2cc3c(Br)cccc3cc12 ZINC000071791195 563965846 /nfs/dbraw/zinc/96/58/46/563965846.db2.gz DIMYVOCPPKNNPF-UHFFFAOYSA-N 0 0 336.026 5.518 50 5 EKBARN Cc1ccc(/C=C/c2cc3ccccc3c3ccccc23)c2ccccc12 ZINC000075245287 564081133 /nfs/dbraw/zinc/08/11/33/564081133.db2.gz CETGRWGQZJRMTP-WUKNDPDISA-N 0 0 344.457 7.625 50 5 EKBARN O=[N+]([O-])c1ccc(/C=C2/CCCc3ccc(-c4ccccc4)nc32)cc1 ZINC000075260183 564081263 /nfs/dbraw/zinc/08/12/63/564081263.db2.gz ZOHVLDZYRFJVTK-CYVLTUHYSA-N 0 0 342.398 5.534 50 5 EKBARN Nc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ncccc43)n2)cc1 ZINC000075279181 564081429 /nfs/dbraw/zinc/08/14/29/564081429.db2.gz BKUKXAXSFZVLEV-UHFFFAOYSA-N 0 0 347.421 5.699 50 5 EKBARN CC(=O)c1cc2oc3ccccc3c2cc1Nc1ccccc1[N+](=O)[O-] ZINC000075279881 564081486 /nfs/dbraw/zinc/08/14/86/564081486.db2.gz HSVUUICRXRTSJF-UHFFFAOYSA-N 0 0 346.342 5.440 50 5 EKBARN Cc1ccc(/C=C/c2cc3c4ccccc4ccc3c3ccccc23)cc1 ZINC000075280132 564081490 /nfs/dbraw/zinc/08/14/90/564081490.db2.gz RGFCNQBUJNIYJU-CCEZHUSRSA-N 0 0 344.457 7.625 50 5 EKBARN O=C(Oc1ccccc1)c1c2ccccc2nc2ccc3ccccc3c21 ZINC000075286701 564081587 /nfs/dbraw/zinc/08/15/87/564081587.db2.gz VXVTZNQDBNWIRH-UHFFFAOYSA-N 0 0 349.389 5.760 50 5 EKBARN CCCNC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000075582554 203319596 /nfs/dbraw/zinc/31/95/96/203319596.db2.gz JUUCVZMKWFDTIF-UHFFFAOYSA-N 0 0 343.426 5.073 50 5 EKBARN CCOC(=O)c1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c21 ZINC000082046869 563971975 /nfs/dbraw/zinc/97/19/75/563971975.db2.gz BOPARTZFXUIWDL-UHFFFAOYSA-N 0 0 328.371 5.132 50 5 EKBARN Brc1ccc2c3cccc4cccc(c5cccc1c52)c43 ZINC000082048664 203493757 /nfs/dbraw/zinc/49/37/57/203493757.db2.gz GPBMCEWKAPSTOU-UHFFFAOYSA-N 0 0 331.212 6.500 50 5 EKBARN Cc1ccc(N(C)C(=O)c2cc3ccccc3c3cccnc23)c(C)c1 ZINC000084133237 564066857 /nfs/dbraw/zinc/06/68/57/564066857.db2.gz JSOKLBLSNPUEGJ-UHFFFAOYSA-N 0 0 340.426 5.281 50 5 EKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@H]1c1cccs1 ZINC000084437157 564068180 /nfs/dbraw/zinc/06/81/80/564068180.db2.gz QBTSZEFFKIJCRP-LBPRGKRZSA-N 0 0 342.342 5.017 50 5 EKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@@H]1c1cccs1 ZINC000084437162 564068160 /nfs/dbraw/zinc/06/81/60/564068160.db2.gz QBTSZEFFKIJCRP-GFCCVEGCSA-N 0 0 342.342 5.017 50 5 EKBARN c1csc(-c2cnc3c(ccc4cc(-c5cccs5)cnc43)c2)c1 ZINC000085223919 563973767 /nfs/dbraw/zinc/97/37/67/563973767.db2.gz KZXODWQOXSIVDW-UHFFFAOYSA-N 0 0 344.464 6.240 50 5 EKBARN c1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31 ZINC000086036934 563974043 /nfs/dbraw/zinc/97/40/43/563974043.db2.gz CZWHMRTTWFJMBC-UHFFFAOYSA-N 0 0 340.472 7.576 50 5 EKBARN Cc1cc([C@@H](C)NC(=O)c2cc3ccccc3c3cccnc23)c(C)o1 ZINC000089580448 564093016 /nfs/dbraw/zinc/09/30/16/564093016.db2.gz DSOUGRIGCMEDPZ-CQSZACIVSA-N 0 0 344.414 5.089 50 5 EKBARN Cc1cc([C@H](C)NC(=O)c2cc3ccccc3c3cccnc23)c(C)o1 ZINC000089580452 564092992 /nfs/dbraw/zinc/09/29/92/564092992.db2.gz DSOUGRIGCMEDPZ-AWEZNQCLSA-N 0 0 344.414 5.089 50 5 EKBARN CN(Cc1ccc(C(C)(C)C)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000089694876 203586302 /nfs/dbraw/zinc/58/63/02/203586302.db2.gz PSNAZULIMKLQFM-UHFFFAOYSA-N 0 0 332.831 5.182 50 5 EKBARN CC(C)c1ccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c(C(C)C)c1 ZINC000089893380 564114821 /nfs/dbraw/zinc/11/48/21/564114821.db2.gz SWUYIQMEOGRWNF-UHFFFAOYSA-N 0 0 341.407 5.199 50 5 EKBARN O=[N+]([O-])c1ccc(N[C@@H](c2cccs2)c2ccc(F)cc2)c(F)c1 ZINC000095350068 218283804 /nfs/dbraw/zinc/28/38/04/218283804.db2.gz LYZSBJCUTBGCGX-QGZVFWFLSA-N 0 0 346.358 5.136 50 5 EKBARN O=[N+]([O-])c1ccc(N[C@H](c2cccs2)c2ccc(F)cc2)c(F)c1 ZINC000095350069 218283640 /nfs/dbraw/zinc/28/36/40/218283640.db2.gz LYZSBJCUTBGCGX-KRWDZBQOSA-N 0 0 346.358 5.136 50 5 EKBARN CC(C)n1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccsc1 ZINC000095473137 564141302 /nfs/dbraw/zinc/14/13/02/564141302.db2.gz FANHJJYKQBAMKH-UHFFFAOYSA-N 0 0 349.415 5.346 50 5 EKBARN c1ccc(-n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)cc1 ZINC000095934672 218451373 /nfs/dbraw/zinc/45/13/73/218451373.db2.gz IENOQUQIVSMWGP-UHFFFAOYSA-N 0 0 332.406 6.418 50 5 EKBARN O=[N+]([O-])c1cc(-c2nc3cccc(Cl)c3s2)ccc1Cl ZINC000095941163 564142046 /nfs/dbraw/zinc/14/20/46/564142046.db2.gz HQIAOGUWEKGNIX-UHFFFAOYSA-N 0 0 325.176 5.178 50 5 EKBARN C[C@@H](c1ccccc1)n1c(-c2ccc([N+](=O)[O-])cc2)cc2c1CCCC2 ZINC000095951541 564142357 /nfs/dbraw/zinc/14/23/57/564142357.db2.gz ANPWYBKJYIYYBM-INIZCTEOSA-N 0 0 346.430 5.551 50 5 EKBARN CC(C)(C)c1cc2ccc3cc(Br)cc4ccc(c1)c2c34 ZINC000096023963 218515404 /nfs/dbraw/zinc/51/54/04/218515404.db2.gz RYLYZVOQPGVCQT-UHFFFAOYSA-N 0 0 337.260 6.644 50 5 EKBARN CC(C)n1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccccc1 ZINC000096113928 564145423 /nfs/dbraw/zinc/14/54/23/564145423.db2.gz PMYHRRBEKHAEPT-UHFFFAOYSA-N 0 0 343.386 5.284 50 5 EKBARN Cc1c2oc3c(nc4c(cnn4C(C)C)c3-c3ccco3)c2ccc1O ZINC000096114042 564145422 /nfs/dbraw/zinc/14/54/22/564145422.db2.gz JTCREGJLXFBBQZ-UHFFFAOYSA-N 0 0 347.374 5.186 50 5 EKBARN Cc1c2oc3c(nc4c(cnn4C(C)C)c3CC(C)C)c2ccc1O ZINC000096114445 564145417 /nfs/dbraw/zinc/14/54/17/564145417.db2.gz YXACPNFLQLXFJD-UHFFFAOYSA-N 0 0 337.423 5.124 50 5 EKBARN CC(C)c1ccc(-c2c3c[nH]nc3nc3c4ccc(O)cc4oc32)cc1 ZINC000096220840 564092423 /nfs/dbraw/zinc/09/24/23/564092423.db2.gz PMDGRNSPXXAPKX-UHFFFAOYSA-N 0 0 343.386 5.353 50 5 EKBARN CCc1ccc(-n2cc3[nH]c4c(ccc5ccccc54)cc-3c2=O)cc1 ZINC000096319273 563980753 /nfs/dbraw/zinc/98/07/53/563980753.db2.gz WGZJHNFECYRPEL-UHFFFAOYSA-N 0 0 338.410 5.111 50 5 EKBARN O=c1c2cc3ccc4ccccc4c3[nH]c-2cn1-c1ccc(Cl)cc1 ZINC000096319274 563980739 /nfs/dbraw/zinc/98/07/39/563980739.db2.gz IANOHEDUDNIUNI-UHFFFAOYSA-N 0 0 344.801 5.202 50 5 EKBARN O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(Cl)cc1)c1ccccc1-2 ZINC000100358270 563992238 /nfs/dbraw/zinc/99/22/38/563992238.db2.gz OCNWYTXNTVILNH-YBFXNURJSA-N 0 0 333.774 5.818 50 5 EKBARN CCC(CC)[C@@H]1O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@@H]21 ZINC000102994073 204057953 /nfs/dbraw/zinc/05/79/53/204057953.db2.gz JZAOGXMHBXOVBR-CADBVGFASA-N 0 0 333.428 5.004 50 5 EKBARN C(=C\c1cc2ccccc2c2ccccc12)\c1ccc2ccccc2c1 ZINC000110031690 563983181 /nfs/dbraw/zinc/98/31/81/563983181.db2.gz VZESMLAQJQWBKH-PEZBUJJGSA-N 0 0 330.430 7.317 50 5 EKBARN c1ccc2c3c(ccc2c1)[nH]c1cc(-c2cccc4ccccc42)ccc13 ZINC000149321060 564002072 /nfs/dbraw/zinc/00/20/72/564002072.db2.gz NVPAUWLOHDYCNB-UHFFFAOYSA-N 0 0 343.429 7.295 50 5 EKBARN C[Si](C)(C)c1cc2ccc(cc2)cc([Si](C)(C)C)c2ccc1cc2 ZINC000195752777 241035076 /nfs/dbraw/zinc/03/50/76/241035076.db2.gz WDTOGZLDUIHSKZ-UHFFFAOYSA-N 0 0 348.638 5.646 50 5 EKBARN O=[N+]([O-])c1ccc(/C=C2\CCCc3ccc(-c4ccccc4)nc32)cc1 ZINC000210979334 564053220 /nfs/dbraw/zinc/05/32/20/564053220.db2.gz ZOHVLDZYRFJVTK-XDJHFCHBSA-N 0 0 342.398 5.534 50 5 EKBARN CCC(CC)[C@@H]1O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2CCCC[C@H]21 ZINC000215972416 535129820 /nfs/dbraw/zinc/12/98/20/535129820.db2.gz JZAOGXMHBXOVBR-AKHDSKFASA-N 0 0 333.428 5.004 50 5 EKBARN Cc1cc2c(s1)[C@@H]1CCCC[C@H]1O[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000242495552 243022809 /nfs/dbraw/zinc/02/28/09/243022809.db2.gz GJORDXSPHQSITF-OIISXLGYSA-N 0 0 329.421 5.111 50 5 EKBARN Cc1cc2c(s1)[C@@H]1CCCC[C@@H]1O[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000242495554 243022348 /nfs/dbraw/zinc/02/23/48/243022348.db2.gz GJORDXSPHQSITF-PVAVHDDUSA-N 0 0 329.421 5.111 50 5 EKBARN CCC(CC)[C@@H]1O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@H]21 ZINC000242543375 535130042 /nfs/dbraw/zinc/13/00/42/535130042.db2.gz JZAOGXMHBXOVBR-YDZRNGNQSA-N 0 0 333.428 5.004 50 5 EKBARN O=[N+]([O-])c1ccc(Oc2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000247296476 563938963 /nfs/dbraw/zinc/93/89/63/563938963.db2.gz CNGMBJAYVQSHBT-UHFFFAOYSA-N 0 0 330.343 5.535 50 5 EKBARN O=[N+]([O-])c1ccc(On2c(-c3ccccc3)cc3ccccc32)cc1 ZINC000247357013 563970883 /nfs/dbraw/zinc/97/08/83/563970883.db2.gz YCVRYQGKFXPBHC-UHFFFAOYSA-N 0 0 330.343 5.059 50 5 EKBARN CCCC[C@@H](CC)c1c2cnn(C)c2nc2c3ccc(O)cc3oc21 ZINC000253411489 564130692 /nfs/dbraw/zinc/13/06/92/564130692.db2.gz OQYYSEXBWNLXQW-GFCCVEGCSA-N 0 0 337.423 5.257 50 5 EKBARN CCCC[C@H](CC)c1c2cnn(C)c2nc2c3ccc(O)cc3oc21 ZINC000253411490 564130707 /nfs/dbraw/zinc/13/07/07/564130707.db2.gz OQYYSEXBWNLXQW-LBPRGKRZSA-N 0 0 337.423 5.257 50 5 EKBARN CCCCCC[P@@](=O)(OCCCC)Oc1ccc([N+](=O)[O-])cc1 ZINC000257808850 564134989 /nfs/dbraw/zinc/13/49/89/564134989.db2.gz DNVDUMRDCABCRP-HSZRJFAPSA-N 0 0 343.360 5.564 50 5 in-vitro EKBARN CCCCCC[P@](=O)(OCCCC)Oc1ccc([N+](=O)[O-])cc1 ZINC000257808851 564135014 /nfs/dbraw/zinc/13/50/14/564135014.db2.gz DNVDUMRDCABCRP-QHCPKHFHSA-N 0 0 343.360 5.564 50 5 in-vitro EKBARN