smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc2oc(-c3ccc(Cl)c(Br)c3)nc2c1 ZINC000226248481 210178146 /nfs/dbraw/zinc/17/81/46/210178146.db2.gz BLLJRLUFXMSTFH-UHFFFAOYSA-N 0 0 353.559 4.819 10 5 FJBERN CCOC(=O)C(Cc1cc2cccc3ccc4cccc1c4c32)C(=O)OCC ZINC000005325092 204203285 /nfs/dbraw/zinc/20/32/85/204203285.db2.gz QWDKDBUJVAEACA-UHFFFAOYSA-N 0 0 374.436 4.869 10 5 FJBERN Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000006272361 204243485 /nfs/dbraw/zinc/24/34/85/204243485.db2.gz PJOQLDORQQMTAX-QPJJXVBHSA-N 0 0 351.189 4.862 10 5 FJBERN Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)cccc1-c1nc2ccccc2o1 ZINC000039766159 205048264 /nfs/dbraw/zinc/04/82/64/205048264.db2.gz ATSMLASFVUMPRR-UHFFFAOYSA-N 0 0 373.368 4.964 10 5 FJBERN CCN(c1ccccc1)c1ncnc(NC2CCCCCC2)c1[N+](=O)[O-] ZINC000040573585 205073142 /nfs/dbraw/zinc/07/31/42/205073142.db2.gz NZOGUULLLNELIG-UHFFFAOYSA-N 0 0 355.442 4.678 10 5 FJBERN CCN(c1ccccc1)c1ncnc(Nc2cc(C)cc(C)c2)c1[N+](=O)[O-] ZINC000040573151 205073451 /nfs/dbraw/zinc/07/34/51/205073451.db2.gz QHMBYOJLSNWMBA-UHFFFAOYSA-N 0 0 363.421 4.903 10 5 FJBERN Cc1ccc(Nc2ncnc(N(CC(C)C)CC(C)C)c2[N+](=O)[O-])cc1C ZINC000040589978 205073458 /nfs/dbraw/zinc/07/34/58/205073458.db2.gz SKVWIWJZXVLYTM-UHFFFAOYSA-N 0 0 371.485 4.864 10 5 FJBERN CCN(c1cccc(C)c1)c1ncnc(NC2CCCCC2)c1[N+](=O)[O-] ZINC000040572224 205073579 /nfs/dbraw/zinc/07/35/79/205073579.db2.gz KAMFMPHCIXBADN-UHFFFAOYSA-N 0 0 355.442 4.596 10 5 FJBERN CCN(c1ccccc1)c1ncnc(Nc2ccc(C)cc2C)c1[N+](=O)[O-] ZINC000040573319 205073732 /nfs/dbraw/zinc/07/37/32/205073732.db2.gz URJXNVCBMWPBCM-UHFFFAOYSA-N 0 0 363.421 4.903 10 5 FJBERN O=[N+]([O-])c1c(NC2CCCC2)ncnc1Sc1ccc(Cl)cc1 ZINC000040607823 205073894 /nfs/dbraw/zinc/07/38/94/205073894.db2.gz RPSYVNNBSVQQJV-UHFFFAOYSA-N 0 0 350.831 4.544 10 5 FJBERN O=[N+]([O-])c1c(Oc2ccccc2)ncnc1Sc1ccc(Cl)cc1 ZINC000040607764 205074578 /nfs/dbraw/zinc/07/45/78/205074578.db2.gz UOAYIKRJZJOEDT-UHFFFAOYSA-N 0 0 359.794 4.982 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccc(F)cc2)ncnc1Nc1cccc(Cl)c1 ZINC000040648595 205076266 /nfs/dbraw/zinc/07/62/66/205076266.db2.gz OIIDKUGAFDFWEX-UHFFFAOYSA-N 0 0 359.748 4.665 10 5 FJBERN Cc1ccc(Oc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])cc1 ZINC000040659799 205076353 /nfs/dbraw/zinc/07/63/53/205076353.db2.gz OMSZCYKFHNLEJV-UHFFFAOYSA-N 0 0 358.304 4.507 10 5 FJBERN Cc1ccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1 ZINC000040582706 211749427 /nfs/dbraw/zinc/74/94/27/211749427.db2.gz RMKARRFDYBTBHF-UHFFFAOYSA-N 0 0 350.378 4.846 10 5 FJBERN COc1ccc(C(=O)OCc2c3ccccc3cc3ccccc32)cc1N ZINC000226331708 206121799 /nfs/dbraw/zinc/12/17/99/206121799.db2.gz HVBBZDGWTOVYFX-UHFFFAOYSA-N 0 0 357.409 4.941 10 5 FJBERN O=[N+]([O-])c1cc(Br)ccc1Oc1ccc(Br)cc1 ZINC000019994745 211263626 /nfs/dbraw/zinc/26/36/26/211263626.db2.gz UBBDMLCHAXRUKP-UHFFFAOYSA-N 0 0 373.000 4.912 10 5 FJBERN CCCOc1ccccc1/C=C/C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001927460 210375437 /nfs/dbraw/zinc/37/54/37/210375437.db2.gz GIWIHXHBXLFRPN-JXMROGBWSA-N 0 0 360.797 4.689 10 5 FJBERN CN(Cc1ccc(Cl)s1)c1ccc(Br)cc1[N+](=O)[O-] ZINC000070136412 221331182 /nfs/dbraw/zinc/33/11/82/221331182.db2.gz FCRNWGMGEQLADX-UHFFFAOYSA-N 0 0 361.648 4.709 10 5 FJBERN C[C@@H]([NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(Br)c1 ZINC000096838431 222134150 /nfs/dbraw/zinc/13/41/50/222134150.db2.gz FHTGTWXRKXFEHW-SNVBAGLBSA-N 0 0 369.646 4.862 10 5 FJBERN O=[N+]([O-])c1c(Cl)c(Cl)[nH]c1Cc1cc(Cl)cc(Cl)c1O ZINC000006091200 210230481 /nfs/dbraw/zinc/23/04/81/210230481.db2.gz ZIOBWQJYKHDNKP-UHFFFAOYSA-N 0 0 355.992 4.833 10 5 in-vitro FJBERN COc1ccc(-c2ccc3c4c(c5cccnc5c3n2)OC(C)(C)O4)cc1 ZINC000261508667 210221759 /nfs/dbraw/zinc/22/17/59/210221759.db2.gz VSAAMBARHYSXPC-UHFFFAOYSA-N 0 0 358.397 4.966 10 5 FJBERN CCC(=O)NCCc1c2scnc2c2[nH]ccc3c4ccccc4nc1c32 ZINC000001863668 210179033 /nfs/dbraw/zinc/17/90/33/210179033.db2.gz OHRPKUDJMIHDKF-UHFFFAOYSA-N 0 0 374.469 4.548 10 5 FJBERN CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005522051 204213181 /nfs/dbraw/zinc/21/31/81/204213181.db2.gz XBVMEKOETGZNTO-UHFFFAOYSA-N 0 0 362.813 4.563 10 5 FJBERN Cc1nc(NC(=O)c2ccc(C)cc2)sc1Cc1cccc([N+](=O)[O-])c1 ZINC000036639964 205019561 /nfs/dbraw/zinc/01/95/61/205019561.db2.gz ZHGRKQVIVBYVPL-UHFFFAOYSA-N 0 0 367.430 4.511 10 5 FJBERN CCCCOc1ccc(/C=C/C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000040865580 205082488 /nfs/dbraw/zinc/08/24/88/205082488.db2.gz ATXGKYBQGOAGTB-XYOKQWHBSA-N 0 0 354.406 4.734 10 5 FJBERN O=C(Nc1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000040897691 205084293 /nfs/dbraw/zinc/08/42/93/205084293.db2.gz GILHLBSNYWLVAE-UHFFFAOYSA-N 0 0 370.590 4.655 10 5 FJBERN Cc1cc([N+](=O)[O-])ccc1Nc1ccnc2ccc(Br)cc21 ZINC000041055280 205087325 /nfs/dbraw/zinc/08/73/25/205087325.db2.gz HDFADNJTNZMDEE-UHFFFAOYSA-N 0 0 358.195 4.958 10 5 FJBERN CCCNc1ncnc(N(CC)c2cccc3ccccc32)c1[N+](=O)[O-] ZINC000040589024 205073210 /nfs/dbraw/zinc/07/32/10/205073210.db2.gz WIIAZJWOKGEKSR-UHFFFAOYSA-N 0 0 351.410 4.518 10 5 FJBERN CC(C)CCNc1ncnc(Oc2cccc3ccccc32)c1[N+](=O)[O-] ZINC000040583553 205073348 /nfs/dbraw/zinc/07/33/48/205073348.db2.gz YUZAXDPVEXQOLK-UHFFFAOYSA-N 0 0 352.394 4.788 10 5 FJBERN O=[N+]([O-])c1c(NC2CCCCC2)ncnc1Sc1ccc(Cl)cc1 ZINC000040597879 205074159 /nfs/dbraw/zinc/07/41/59/205074159.db2.gz IPSMIAPRHMCKDW-UHFFFAOYSA-N 0 0 364.858 4.934 10 5 FJBERN CN(c1ccccc1)c1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000040607589 205074742 /nfs/dbraw/zinc/07/47/42/205074742.db2.gz JGSUHQHJBXGNTF-UHFFFAOYSA-N 0 0 372.837 4.957 10 5 FJBERN Cc1ccc(Nc2ncnc(Nc3cccc4ccccc43)c2[N+](=O)[O-])nc1 ZINC000040627316 205074854 /nfs/dbraw/zinc/07/48/54/205074854.db2.gz VKYJZKPXVPNKAL-UHFFFAOYSA-N 0 0 372.388 4.729 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ncnc1Oc1ccccc1 ZINC000040659718 205075536 /nfs/dbraw/zinc/07/55/36/205075536.db2.gz QLFDLYJPHCDISW-UHFFFAOYSA-N 0 0 360.732 4.713 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccc(C(F)(F)F)cc2)ncnc1NC1CCCC1 ZINC000040660947 205075834 /nfs/dbraw/zinc/07/58/34/205075834.db2.gz LCFXRJNPAHEYNS-UHFFFAOYSA-N 0 0 367.331 4.502 10 5 FJBERN Cc1cccc(Nc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])c1 ZINC000040648474 205075869 /nfs/dbraw/zinc/07/58/69/205075869.db2.gz IZWSKWRRSBRHBR-UHFFFAOYSA-N 0 0 355.785 4.834 10 5 FJBERN Cc1cc(Oc2ncnc(NC3CCCC3)c2[N+](=O)[O-])cc(C)c1Cl ZINC000040660341 205076196 /nfs/dbraw/zinc/07/61/96/205076196.db2.gz VUHSDVJBMQJONM-UHFFFAOYSA-N 0 0 362.817 4.802 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ncnc1NC1CCCCCC1 ZINC000040649128 205076197 /nfs/dbraw/zinc/07/61/97/205076197.db2.gz PHEVFSZACWRXDR-UHFFFAOYSA-N 0 0 361.833 4.917 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccc(F)cc2)ncnc1Nc1ccccc1Cl ZINC000040648125 205076384 /nfs/dbraw/zinc/07/63/84/205076384.db2.gz FNVXRGOMORWTDH-UHFFFAOYSA-N 0 0 359.748 4.665 10 5 FJBERN Cc1cc(=O)oc2cc(OCc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])cc12 ZINC000040925122 211764598 /nfs/dbraw/zinc/76/45/98/211764598.db2.gz BISWMXGMEZNXBA-UHFFFAOYSA-N 0 0 367.401 4.886 10 5 FJBERN O=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)ccc1-c1ccc(CO)o1 ZINC000226302664 206120150 /nfs/dbraw/zinc/12/01/50/206120150.db2.gz FGPIINXSROPWJF-UHFFFAOYSA-N 0 0 353.418 4.815 10 5 FJBERN CCc1cc([N+](=O)[O-])cc2nc(Cc3ccc(Br)cc3)oc21 ZINC000073642641 211688367 /nfs/dbraw/zinc/68/83/67/211688367.db2.gz DHKYQZBXBINNRZ-UHFFFAOYSA-N 0 0 361.195 4.652 10 5 FJBERN CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000008108682 210770185 /nfs/dbraw/zinc/77/01/85/210770185.db2.gz XHWHGCQQIDSKAT-GFCCVEGCSA-N 0 0 362.813 4.778 10 5 FJBERN COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21 ZINC000066104857 221241826 /nfs/dbraw/zinc/24/18/26/221241826.db2.gz PXDVLHAAERULJJ-UHFFFAOYSA-N 0 0 363.804 4.967 10 5 FJBERN CC1CCN(c2ncnc(Oc3cccc4ccccc43)c2[N+](=O)[O-])CC1 ZINC000040583425 132946857 /nfs/dbraw/zinc/94/68/57/132946857.db2.gz DJZLRHUMPPZVGC-UHFFFAOYSA-N 0 0 364.405 4.567 10 5 FJBERN Cc1cc(C(=O)N(C)C2CCC(c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000105891699 222378504 /nfs/dbraw/zinc/37/85/04/222378504.db2.gz WUBUQHRAQFABKT-UHFFFAOYSA-N 0 0 352.434 4.702 10 5 FJBERN CC(C)c1ccc(Oc2ncnc(N3CCC(C)CC3)c2[N+](=O)[O-])cc1 ZINC000040610946 535373267 /nfs/dbraw/zinc/37/32/67/535373267.db2.gz JVSMDKOCYQEPBG-UHFFFAOYSA-N 0 0 356.426 4.537 10 5 FJBERN Cc1cc(C)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)c1 ZINC000005361801 570649656 /nfs/dbraw/zinc/64/96/56/570649656.db2.gz JCHYOLRGWKHEMR-UHFFFAOYSA-N 0 0 374.396 4.695 10 5 FJBERN O=[N+]([O-])c1cnc2c(Cl)c(Cl)c(Br)cc2c1Cl ZINC000236048331 570981683 /nfs/dbraw/zinc/98/16/83/570981683.db2.gz ZEWKKWZJFSVSEG-UHFFFAOYSA-N 0 0 356.390 4.866 10 5 FJBERN Cc1cc([N+](=O)[O-])cc2nc(/C=C/c3ccc(Br)cc3)oc21 ZINC000226249715 571276098 /nfs/dbraw/zinc/27/60/98/571276098.db2.gz NIMDNCIFTTVVRP-QPJJXVBHSA-N 0 0 359.179 4.977 10 5 FJBERN O=S(=O)(Nc1ccnc2c3ccccc3ccc12)c1ccc(Cl)cc1 ZINC000040384328 210045412 /nfs/dbraw/zinc/04/54/12/210045412.db2.gz AQNWJNUIDQFYGO-UHFFFAOYSA-N 0 0 368.845 4.842 10 5 FJBERN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001925980 204022658 /nfs/dbraw/zinc/02/26/58/204022658.db2.gz SKMSPZXEXJWQIP-SDNWHVSQSA-N 0 0 374.396 4.826 10 5 FJBERN O=[N+]([O-])c1cc(C(F)(F)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl ZINC000002566569 204045633 /nfs/dbraw/zinc/04/56/33/204045633.db2.gz HNHPMNUNYACESB-UHFFFAOYSA-N 0 0 363.103 4.950 10 5 FJBERN CCCCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000040967590 205086625 /nfs/dbraw/zinc/08/66/25/205086625.db2.gz VWMLRALTKKRAPH-UHFFFAOYSA-N 0 0 371.418 4.636 10 5 FJBERN CCOc1ccc(-c2nc3sc4cc([N+](=O)[O-])ccc4n3c2C)cc1 ZINC000040964401 205086791 /nfs/dbraw/zinc/08/67/91/205086791.db2.gz ZBYQJKLZXBAGPU-UHFFFAOYSA-N 0 0 353.403 4.831 10 5 FJBERN Cc1cc(C)cc(Oc2ncnc(Nc3ccc(F)c(F)c3)c2[N+](=O)[O-])c1 ZINC000040582855 205072640 /nfs/dbraw/zinc/07/26/40/205072640.db2.gz YOMAEHBCRYKROH-UHFFFAOYSA-N 0 0 372.331 4.816 10 5 FJBERN CCc1ccccc1Nc1ncnc(Nc2ccc(F)cc2)c1[N+](=O)[O-] ZINC000040587087 205073335 /nfs/dbraw/zinc/07/33/35/205073335.db2.gz PDUHLJGWWQFUIW-UHFFFAOYSA-N 0 0 353.357 4.574 10 5 FJBERN CCN(c1cccc(C)c1)c1ncnc(Oc2ccccc2)c1[N+](=O)[O-] ZINC000040572511 205073663 /nfs/dbraw/zinc/07/36/63/205073663.db2.gz NTVMFNBJEGQURA-UHFFFAOYSA-N 0 0 350.378 4.644 10 5 FJBERN Cc1ccc2cccc(Nc3ncnc(Oc4ccccc4)c3[N+](=O)[O-])c2n1 ZINC000040626830 205073956 /nfs/dbraw/zinc/07/39/56/205073956.db2.gz OSTCUOVCHZWCOD-UHFFFAOYSA-N 0 0 373.372 4.777 10 5 FJBERN Cc1ccc(Nc2ncnc(Oc3ccccc3)c2[N+](=O)[O-])cc1Cl ZINC000040591088 205074264 /nfs/dbraw/zinc/07/42/64/205074264.db2.gz CPWDZHQUAXKXNE-UHFFFAOYSA-N 0 0 356.769 4.883 10 5 FJBERN CC(C)c1ccc(Nc2[nH]cnc(=NNc3ccccc3)c2[N+](=O)[O-])cc1 ZINC000040594474 205074674 /nfs/dbraw/zinc/07/46/74/205074674.db2.gz NXZLYUGSEGQHMM-UHFFFAOYSA-N 0 0 364.409 4.691 10 5 FJBERN Cc1ccc(Cl)cc1Nc1ncnc(OC2CCCCC2)c1[N+](=O)[O-] ZINC000040593059 205074712 /nfs/dbraw/zinc/07/47/12/205074712.db2.gz JARRAVFJQLDJQU-UHFFFAOYSA-N 0 0 362.817 4.802 10 5 FJBERN Cc1ccc(Cl)cc1Nc1ncnc(Nc2ccccc2F)c1[N+](=O)[O-] ZINC000040592651 205074975 /nfs/dbraw/zinc/07/49/75/205074975.db2.gz QLHSEDAIGRHJFZ-UHFFFAOYSA-N 0 0 373.775 4.973 10 5 FJBERN CCc1ccc(Oc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])cc1 ZINC000040649439 211751527 /nfs/dbraw/zinc/75/15/27/211751527.db2.gz RXDZLSZQBMXXRC-UHFFFAOYSA-N 0 0 354.341 4.622 10 5 FJBERN Cc1ccc(Sc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])cc1 ZINC000040649355 211750681 /nfs/dbraw/zinc/75/06/81/211750681.db2.gz FVHJGTBZDQKJRI-UHFFFAOYSA-N 0 0 356.382 4.727 10 5 FJBERN O=C1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1Cc1ccccc1 ZINC000100898143 205948916 /nfs/dbraw/zinc/94/89/16/205948916.db2.gz OPZYDJKFLNECIK-UHFFFAOYSA-N 0 0 371.396 4.653 10 5 FJBERN O=[N+]([O-])c1ccc(NCc2ccc(Br)s2)c2cccnc21 ZINC000038018853 211354969 /nfs/dbraw/zinc/35/49/69/211354969.db2.gz SLYXEUHZIFBJPV-UHFFFAOYSA-N 0 0 364.224 4.579 10 5 FJBERN Cc1c(C(=O)N[C@@H](C)c2ccc(Cl)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000014424947 211092890 /nfs/dbraw/zinc/09/28/90/211092890.db2.gz XEPHUCVZAPLXGR-JTQLQIEISA-N 0 0 353.205 4.701 10 5 FJBERN C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008562783 210791873 /nfs/dbraw/zinc/79/18/73/210791873.db2.gz YOGJMNPSONOEDF-OAHLLOKOSA-N 0 0 362.385 4.668 10 5 FJBERN Cc1ccc(-c2ccc(COC(=O)c3ccccc3F)o2)cc1[N+](=O)[O-] ZINC000005177236 210605084 /nfs/dbraw/zinc/60/50/84/210605084.db2.gz JERIBRDLALQCMY-UHFFFAOYSA-N 0 0 355.321 4.659 10 5 FJBERN O=C(CCCn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1 ZINC000003904624 570571412 /nfs/dbraw/zinc/57/14/12/570571412.db2.gz AVZJXQSUEICTTP-UHFFFAOYSA-N 0 0 356.425 4.574 10 5 FJBERN Cc1cccc(C2=N/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)O2)c1 ZINC000041078053 571107042 /nfs/dbraw/zinc/10/70/42/571107042.db2.gz FBVKCGZNTKOOPW-LDADJPATSA-N 0 0 374.352 4.508 10 5 FJBERN O=C(OCc1ccccc1)c1cccc([N+](=O)[O-])c1OCc1ccccc1 ZINC000035243486 571137751 /nfs/dbraw/zinc/13/77/51/571137751.db2.gz PASQATSQCXYGQJ-UHFFFAOYSA-N 0 0 363.369 4.531 10 5 in-vitro FJBERN O=C(Nc1ccnc2c3ccccc3ccc12)c1ccc(Br)o1 ZINC000040384283 210045121 /nfs/dbraw/zinc/04/51/21/210045121.db2.gz PGARBEDIPZTUDF-UHFFFAOYSA-N 0 0 367.202 4.996 10 5 FJBERN O=[N+]([O-])/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 ZINC000001385823 204003818 /nfs/dbraw/zinc/00/38/18/204003818.db2.gz MIWZVTLHQHDWDI-AATRIKPKSA-N 0 0 367.714 4.945 10 5 FJBERN Cc1ccc(C)c(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000001510196 204011045 /nfs/dbraw/zinc/01/10/45/204011045.db2.gz AARLAXDEYXDGIV-UHFFFAOYSA-N 0 0 353.403 4.587 10 5 FJBERN Cc1ccc(N[C@@H](c2cccc([N+](=O)[O-])c2)n2nnc3ccccc32)c(C)c1 ZINC000005337158 204203032 /nfs/dbraw/zinc/20/30/32/204203032.db2.gz DLEPBMYSPBNKHZ-OAQYLSRUSA-N 0 0 373.416 4.615 10 5 FJBERN CCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc1 ZINC000006124692 204238273 /nfs/dbraw/zinc/23/82/73/204238273.db2.gz FMGMNMQUZREDBB-UHFFFAOYSA-N 0 0 367.430 4.841 10 5 FJBERN O=[N+]([O-])c1ccc(Cl)c(NC(=S)Nc2cccc3c(O)cccc23)c1 ZINC000016187755 204633103 /nfs/dbraw/zinc/63/31/03/204633103.db2.gz 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Cc1cc(C)cc(Oc2ncnc(Sc3ccccc3)c2[N+](=O)[O-])c1 ZINC000040582728 208255930 /nfs/dbraw/zinc/25/59/30/208255930.db2.gz XWSDWKVTVKTTOZ-UHFFFAOYSA-N 0 0 353.403 4.945 10 5 FJBERN Cc1ccc(Oc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1 ZINC000040582812 208257365 /nfs/dbraw/zinc/25/73/65/208257365.db2.gz UWQCSXOICHYKMB-UHFFFAOYSA-N 0 0 351.362 4.895 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ncnc1NC1CCCCC1 ZINC000040598330 208257927 /nfs/dbraw/zinc/25/79/27/208257927.db2.gz XLHKJFZFHKUIJT-UHFFFAOYSA-N 0 0 365.796 4.666 10 5 FJBERN Cc1ccc(Oc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1C ZINC000040625650 208259365 /nfs/dbraw/zinc/25/93/65/208259365.db2.gz NWZKULQRVPZBTO-UHFFFAOYSA-N 0 0 350.378 4.562 10 5 FJBERN COc1ccc(Oc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])cc1 ZINC000040648226 208260575 /nfs/dbraw/zinc/26/05/75/208260575.db2.gz BWBRDZWYVXYXLY-UHFFFAOYSA-N 0 0 372.768 4.583 10 5 FJBERN Cc1ccccc1Nc1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000040648019 208260705 /nfs/dbraw/zinc/26/07/05/208260705.db2.gz 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ZINC000065734753 571321215 /nfs/dbraw/zinc/32/12/15/571321215.db2.gz FYRIDDBMDNIGBS-UHFFFAOYSA-N 0 0 363.369 4.531 10 5 in-vitro FJBERN COCc1cc(C)nc2sc(-c3ccc([N+](=O)[O-])o3)c(-n3cccc3)c21 ZINC000001441038 219405778 /nfs/dbraw/zinc/40/57/78/219405778.db2.gz HPVNJFXSIFHRHR-UHFFFAOYSA-N 0 0 369.402 4.710 10 5 FJBERN CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000013776999 220094833 /nfs/dbraw/zinc/09/48/33/220094833.db2.gz HTKHAKKSAQLKRJ-UHFFFAOYSA-N 0 0 352.390 4.642 10 5 FJBERN Cc1ccc(-c2ccc(OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000005746750 207115296 /nfs/dbraw/zinc/11/52/96/207115296.db2.gz KKZOUPQZJJTFBA-UHFFFAOYSA-N 0 0 362.385 4.588 10 5 FJBERN COc1c2c(cc3oc(=O)c4c5ccc(O)cc5oc4c31)OC(C)(C)CC2 ZINC000005762351 207116213 /nfs/dbraw/zinc/11/62/13/207116213.db2.gz CFWLRXJPRRCJTI-UHFFFAOYSA-N 0 0 366.369 4.510 10 5 biogenic,in-vitro FJBERN CC(C)[C@@H](C)NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000014073155 207497853 /nfs/dbraw/zinc/49/78/53/207497853.db2.gz RKRIJZXDRWPNFC-GFCCVEGCSA-N 0 0 362.813 4.815 10 5 FJBERN Cc1cccc(C(=O)CN(c2ccc([N+](=O)[O-])cc2)C2=NCCCCC2)c1 ZINC000028527717 207967362 /nfs/dbraw/zinc/96/73/62/207967362.db2.gz CTHUHQWJIHUGPH-UHFFFAOYSA-N 0 0 365.433 4.565 10 5 FJBERN CCn1c(/C=C\c2ccccc2)nnc1SCc1cccc([N+](=O)[O-])c1 ZINC000034367015 208105794 /nfs/dbraw/zinc/10/57/94/208105794.db2.gz PJPDWIGEPHEHRC-QXMHVHEDSA-N 0 0 366.446 4.669 10 5 FJBERN Cc1cc(Br)cc(C)c1OC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000040884001 208273397 /nfs/dbraw/zinc/27/33/97/208273397.db2.gz BJPHYVSEFMDQCJ-UHFFFAOYSA-N 0 0 364.195 4.502 10 5 FJBERN COc1ccccc1Oc1ncnc(Oc2cc(C)cc(C)c2)c1[N+](=O)[O-] ZINC000040582878 208257007 /nfs/dbraw/zinc/25/70/07/208257007.db2.gz ZVUWUDRZFSDCEU-UHFFFAOYSA-N 0 0 367.361 4.595 10 5 FJBERN CCc1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])cc1 ZINC000040587315 208257457 /nfs/dbraw/zinc/25/74/57/208257457.db2.gz JPAIMMSRCNFIMB-UHFFFAOYSA-N 0 0 353.357 4.574 10 5 FJBERN COc1cccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])c1 ZINC000040586852 208257524 /nfs/dbraw/zinc/25/75/24/208257524.db2.gz LWOKSZRFPOCIOZ-UHFFFAOYSA-N 0 0 371.784 4.534 10 5 FJBERN Cc1c(Cl)cccc1Nc1ncnc(NCc2ccccc2)c1[N+](=O)[O-] ZINC000040588393 208258168 /nfs/dbraw/zinc/25/81/68/208258168.db2.gz GBIOEYFGADAQKF-UHFFFAOYSA-N 0 0 369.812 4.702 10 5 FJBERN COc1ccc(Oc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])cc1 ZINC000040621392 208258262 /nfs/dbraw/zinc/25/82/62/208258262.db2.gz IRCSAGMEWXCSLR-UHFFFAOYSA-N 0 0 366.377 4.546 10 5 FJBERN Cc1ccc(Nc2ncnc(Sc3ccccc3)c2[N+](=O)[O-])c(C)c1 ZINC000040621105 208259079 /nfs/dbraw/zinc/25/90/79/208259079.db2.gz WJYWEJLBBSSBBZ-UHFFFAOYSA-N 0 0 352.419 4.896 10 5 FJBERN Cc1cccc(Nc2ncnc(N(CC(C)C)CC(C)C)c2[N+](=O)[O-])c1C ZINC000040613862 208259192 /nfs/dbraw/zinc/25/91/92/208259192.db2.gz MTPPVRYROOXKHB-UHFFFAOYSA-N 0 0 371.485 4.864 10 5 FJBERN Cc1cccc(Nc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])c1 ZINC000040648117 208261210 /nfs/dbraw/zinc/26/12/10/208261210.db2.gz ZYBTZOLBTURURF-UHFFFAOYSA-N 0 0 355.785 4.834 10 5 FJBERN Cc1ccc(Nc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1 ZINC000040648931 208261216 /nfs/dbraw/zinc/26/12/16/208261216.db2.gz JELXXLKPNRKOSO-UHFFFAOYSA-N 0 0 355.785 4.834 10 5 FJBERN O=[N+]([O-])c1ccc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1 ZINC000066055059 208694274 /nfs/dbraw/zinc/69/42/74/208694274.db2.gz SYNAFSVNQDNYSY-UHFFFAOYSA-N 0 0 368.702 4.954 10 5 FJBERN Cc1ccc(Sc2ncnc(N(CC(C)C)CC(C)C)c2[N+](=O)[O-])cc1 ZINC000040613921 220911909 /nfs/dbraw/zinc/91/19/09/220911909.db2.gz WQKZXCPUHIDLCI-UHFFFAOYSA-N 0 0 374.510 4.963 10 5 FJBERN Cc1cc(Cl)ccc1Nc1ncnc(N(C)c2ccccc2)c1[N+](=O)[O-] ZINC000040590471 220913140 /nfs/dbraw/zinc/91/31/40/220913140.db2.gz MBFSZMNUQAHVRC-UHFFFAOYSA-N 0 0 369.812 4.858 10 5 FJBERN COc1ccc(-c2cc3nc(N4CCCCC4)c4ccccc4c3nn2)cc1 ZINC000028760247 132919108 /nfs/dbraw/zinc/91/91/08/132919108.db2.gz FODGRHOLEFBWMW-UHFFFAOYSA-N 0 0 370.456 4.844 10 5 FJBERN CC(C)N1c2ccc([N+](=O)[O-])cc2N=C(c2ccc(Cl)cc2)CC1=O ZINC000100898450 222256267 /nfs/dbraw/zinc/25/62/67/222256267.db2.gz HLSMJMNGVCMVQY-UHFFFAOYSA-N 0 0 357.797 4.514 10 5 FJBERN O=C(Nc1cc([N+](=O)[O-])ccc1F)/C(=C\c1ccccc1)c1ccccc1 ZINC000001134668 219377825 /nfs/dbraw/zinc/37/78/25/219377825.db2.gz UYGWMRZMLJYGMR-AQTBWJFISA-N 0 0 362.360 4.913 10 5 FJBERN CC(C)[C@H](C)NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000014073156 220104205 /nfs/dbraw/zinc/10/42/05/220104205.db2.gz RKRIJZXDRWPNFC-LBPRGKRZSA-N 0 0 362.813 4.815 10 5 FJBERN Cc1cc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc(C)c1Cl ZINC000005697751 207112181 /nfs/dbraw/zinc/11/21/81/207112181.db2.gz RMIJETBFJVZNIB-UHFFFAOYSA-N 0 0 369.204 4.536 10 5 FJBERN CC[C@H](C)c1ccccc1O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000009867697 207288634 /nfs/dbraw/zinc/28/86/34/207288634.db2.gz WOUWVSNZIILYBM-QWHCGFSZSA-N 0 0 360.385 4.653 10 5 FJBERN COc1ccc(N[C@H](C)c2ccc(Br)s2)c([N+](=O)[O-])c1 ZINC000038002830 207797710 /nfs/dbraw/zinc/79/77/10/207797710.db2.gz LVMFNADXOHAVOV-MRVPVSSYSA-N 0 0 357.229 4.601 10 5 FJBERN COc1ccc([N+](=O)[O-])cc1N[C@@H](C)c1ccc(Br)s1 ZINC000038002827 207798126 /nfs/dbraw/zinc/79/81/26/207798126.db2.gz JJGCPVHXAUFYGB-QMMMGPOBSA-N 0 0 357.229 4.601 10 5 FJBERN COc1ccc(C)cc1Nc1ncnc(Oc2ccc(C)cc2)c1[N+](=O)[O-] ZINC000040584019 208257106 /nfs/dbraw/zinc/25/71/06/208257106.db2.gz JCCMDFYZKNTFQF-UHFFFAOYSA-N 0 0 366.377 4.546 10 5 FJBERN CC(C)(C)Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-] ZINC000040581499 208257124 /nfs/dbraw/zinc/25/71/24/208257124.db2.gz WVNKNHGNGQEFBP-UHFFFAOYSA-N 0 0 356.213 4.646 10 5 FJBERN CCCCNc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-] ZINC000040595388 208258420 /nfs/dbraw/zinc/25/84/20/208258420.db2.gz BWRZUMNOYUGJLI-UHFFFAOYSA-N 0 0 350.806 4.659 10 5 FJBERN Cc1cccc(Nc2ncnc(N(CC(C)C)CC(C)C)c2[N+](=O)[O-])c1 ZINC000040613904 208259003 /nfs/dbraw/zinc/25/90/03/208259003.db2.gz GBJGPHCLTIXVMA-UHFFFAOYSA-N 0 0 357.458 4.555 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccccc2)ncnc1NC12CC3CC(CC(C3)C1)C2 ZINC000040621526 208259320 /nfs/dbraw/zinc/25/93/20/208259320.db2.gz UBNHVXQVRPTKQM-UHFFFAOYSA-N 0 0 365.437 4.509 10 5 FJBERN CCc1ccc(Oc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1 ZINC000040625641 208259435 /nfs/dbraw/zinc/25/94/35/208259435.db2.gz KFKMSYHWHCLTNK-UHFFFAOYSA-N 0 0 350.378 4.507 10 5 FJBERN Cc1c(Cl)cccc1Nc1ncnc(OC2CCCCC2)c1[N+](=O)[O-] ZINC000040588586 208259506 /nfs/dbraw/zinc/25/95/06/208259506.db2.gz UEMKSKNZHCFWHQ-UHFFFAOYSA-N 0 0 362.817 4.802 10 5 FJBERN Cc1ccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])cc1 ZINC000040648591 208260356 /nfs/dbraw/zinc/26/03/56/208260356.db2.gz BOYAASDXBMIOAY-UHFFFAOYSA-N 0 0 355.785 4.834 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ncnc1Nc1ccccc1F ZINC000040627550 208260906 /nfs/dbraw/zinc/26/09/06/208260906.db2.gz TVAHXVOPGPGTNI-UHFFFAOYSA-N 0 0 359.748 4.665 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccccc2)ncnc1Nc1ccc(F)c(Cl)c1 ZINC000040647937 208261106 /nfs/dbraw/zinc/26/11/06/208261106.db2.gz RFZOJTGFZYPTEB-UHFFFAOYSA-N 0 0 359.748 4.665 10 5 FJBERN Cc1cccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])c1 ZINC000040648470 208261917 /nfs/dbraw/zinc/26/19/17/208261917.db2.gz CMHNPAWIQQTPGY-UHFFFAOYSA-N 0 0 355.785 4.834 10 5 FJBERN Cc1cc(Cl)ccc1Nc1ncnc(NC2CCCCC2)c1[N+](=O)[O-] ZINC000040590358 220912290 /nfs/dbraw/zinc/91/22/90/220912290.db2.gz AYRSROOIOJUBDE-UHFFFAOYSA-N 0 0 361.833 4.835 10 5 FJBERN Cc1cc(Oc2ncnc(Oc3cccnc3)c2[N+](=O)[O-])cc(C)c1Cl ZINC000040660324 220913811 /nfs/dbraw/zinc/91/38/11/220913811.db2.gz HCBHZZDAZUVDHH-UHFFFAOYSA-N 0 0 372.768 4.635 10 5 FJBERN Cc1ccc(Oc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1 ZINC000040657109 220914138 /nfs/dbraw/zinc/91/41/38/220914138.db2.gz ZRPVWSJOHBGSRX-UHFFFAOYSA-N 0 0 370.796 4.751 10 5 FJBERN Cc1ccc2sc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])nc2c1C ZINC000040965298 220926610 /nfs/dbraw/zinc/92/66/10/220926610.db2.gz JOWCLNMHNUXRSZ-UHFFFAOYSA-N 0 0 361.810 4.727 10 5 FJBERN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(Cl)c1 ZINC000055743404 221073441 /nfs/dbraw/zinc/07/34/41/221073441.db2.gz GWAAHFIFDAABJO-MRVPVSSYSA-N 0 0 357.168 4.532 10 5 FJBERN CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000254286805 571319002 /nfs/dbraw/zinc/31/90/02/571319002.db2.gz LITXVDAFEYLWQE-UHFFFAOYSA-N 0 0 362.311 4.508 10 5 in-vitro FJBERN COc1ccc2c(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000005880397 219704080 /nfs/dbraw/zinc/70/40/80/219704080.db2.gz NUSHBOFAJMANHH-UHFFFAOYSA-N 0 0 362.794 4.724 10 5 FJBERN Cc1c(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000014424946 220124982 /nfs/dbraw/zinc/12/49/82/220124982.db2.gz XEPHUCVZAPLXGR-SNVBAGLBSA-N 0 0 353.205 4.701 10 5 FJBERN O=C(Nc1ccc(-c2cnco2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002570436 206921810 /nfs/dbraw/zinc/92/18/10/206921810.db2.gz VSOXXAAXJFLIHC-UHFFFAOYSA-N 0 0 358.741 4.547 10 5 FJBERN Cc1ccc(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)c([N+](=O)[O-])c1 ZINC000005034742 207074578 /nfs/dbraw/zinc/07/45/78/207074578.db2.gz OKTSTYAOBUFGIS-UHFFFAOYSA-N 0 0 373.368 4.964 10 5 FJBERN COc1ccc(N[C@@H](C)c2ccc(Br)s2)c([N+](=O)[O-])c1 ZINC000038002829 207797964 /nfs/dbraw/zinc/79/79/64/207797964.db2.gz LVMFNADXOHAVOV-QMMMGPOBSA-N 0 0 357.229 4.601 10 5 FJBERN O=C(Oc1ccc(Cl)c2cccnc12)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000040165891 208241807 /nfs/dbraw/zinc/24/18/07/208241807.db2.gz XSDIEIZXPNJHDU-UHFFFAOYSA-N 0 0 363.156 4.669 10 5 FJBERN Cc1cc(C)c(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1 ZINC000040866771 208272242 /nfs/dbraw/zinc/27/22/42/208272242.db2.gz UCFHSKXXKSQFNO-UHFFFAOYSA-N 0 0 367.430 4.896 10 5 FJBERN Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000040945150 208275854 /nfs/dbraw/zinc/27/58/54/208275854.db2.gz FXYDVOKJYLYMPK-CQSZACIVSA-N 0 0 356.422 4.607 10 5 FJBERN COc1ccc(-c2ccc(C(=O)Nc3cccc(C)c3C)o2)c([N+](=O)[O-])c1 ZINC000040374413 208248740 /nfs/dbraw/zinc/24/87/40/208248740.db2.gz CWHJBJOWYGEDFM-UHFFFAOYSA-N 0 0 366.373 4.733 10 5 FJBERN COc1ccc(Oc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1 ZINC000040582879 208256546 /nfs/dbraw/zinc/25/65/46/208256546.db2.gz OPXZFKKMNSBHJU-UHFFFAOYSA-N 0 0 367.361 4.595 10 5 FJBERN CCN(c1cccc(C)c1)c1ncnc(N(C)c2ccccc2)c1[N+](=O)[O-] ZINC000040572334 208257617 /nfs/dbraw/zinc/25/76/17/208257617.db2.gz XLORCWJMXBPARR-UHFFFAOYSA-N 0 0 363.421 4.619 10 5 FJBERN CC(C)CN(CC(C)C)c1ncnc(NC2CCCCCC2)c1[N+](=O)[O-] ZINC000040613995 208258210 /nfs/dbraw/zinc/25/82/10/208258210.db2.gz QVPLUUWKXLAHHC-UHFFFAOYSA-N 0 0 363.506 4.638 10 5 FJBERN Cc1c(Cl)cccc1Nc1ncnc(NC2CCCCC2)c1[N+](=O)[O-] ZINC000040588391 208259650 /nfs/dbraw/zinc/25/96/50/208259650.db2.gz FRUPPCMTYCXSHW-UHFFFAOYSA-N 0 0 361.833 4.835 10 5 FJBERN COc1ccccc1Oc1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-] ZINC000040648225 208260366 /nfs/dbraw/zinc/26/03/66/208260366.db2.gz YVVYNCBRZWUCML-UHFFFAOYSA-N 0 0 372.768 4.583 10 5 FJBERN CCc1ccc(Nc2ncnc(Nc3ccccc3CC)c2[N+](=O)[O-])cc1 ZINC000040586970 220912866 /nfs/dbraw/zinc/91/28/66/220912866.db2.gz LGWCMQBMFSAURJ-UHFFFAOYSA-N 0 0 363.421 4.997 10 5 FJBERN Cc1ccc(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1Cl ZINC000040590910 220912956 /nfs/dbraw/zinc/91/29/56/220912956.db2.gz CWVVJEREVRZWEK-UHFFFAOYSA-N 0 0 369.812 4.858 10 5 FJBERN COc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000033638191 132933652 /nfs/dbraw/zinc/93/36/52/132933652.db2.gz DSZPHTQRMCGHOZ-JOCHJYFZSA-N 0 0 360.413 4.756 10 5 FJBERN CC1=CC(C)(C)N(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccc(O)cc21 ZINC000072441678 136147601 /nfs/dbraw/zinc/14/76/01/136147601.db2.gz IYLOKDVMEIBINS-JXMROGBWSA-N 0 0 364.401 4.542 10 5 FJBERN Cc1ccc(S(=O)(=O)Nc2cc(C)nc3c4ccccc4ccc23)cc1 ZINC000040384461 571095675 /nfs/dbraw/zinc/09/56/75/571095675.db2.gz DZGJEUBSPIZACP-UHFFFAOYSA-N 0 0 362.454 4.806 10 5 FJBERN Cc1cccc(C2=N/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)O2)c1 ZINC000041108851 571107483 /nfs/dbraw/zinc/10/74/83/571107483.db2.gz YUCBBDOFDATRNH-LDADJPATSA-N 0 0 374.352 4.508 10 5 FJBERN Cc1ccc(N[C@H](c2ccc([N+](=O)[O-])cc2)n2nnc3ccccc32)c(C)c1 ZINC000003024782 571343629 /nfs/dbraw/zinc/34/36/29/571343629.db2.gz RMFWSDNOUPWYCY-NRFANRHFSA-N 0 0 373.416 4.615 10 5 FJBERN Cc1c(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] ZINC000006993704 219786402 /nfs/dbraw/zinc/78/64/02/219786402.db2.gz CSGBYWJYLIDQNW-SNVBAGLBSA-N 0 0 353.205 4.701 10 5 FJBERN O=[N+]([O-])c1ccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)cc1 ZINC000003696480 206989566 /nfs/dbraw/zinc/98/95/66/206989566.db2.gz RNDRDPHCVYVFDG-UHFFFAOYSA-N 0 0 374.400 4.942 10 5 FJBERN CCc1ccc(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)cc1 ZINC000005034551 207075006 /nfs/dbraw/zinc/07/50/06/207075006.db2.gz ZBIIVDPZKFXESJ-UHFFFAOYSA-N 0 0 366.373 4.678 10 5 FJBERN CC[C@H](C)c1ccccc1O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000009867441 207287601 /nfs/dbraw/zinc/28/76/01/207287601.db2.gz DUBNFZCYLHOLJH-DZGCQCFKSA-N 0 0 356.422 4.823 10 5 FJBERN Cc1ccc(CCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000040994605 208278569 /nfs/dbraw/zinc/27/85/69/208278569.db2.gz YUIQWYCRYIAPMR-UHFFFAOYSA-N 0 0 367.430 4.598 10 5 FJBERN CCN(c1ccccc1)c1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-] ZINC000040573397 208256119 /nfs/dbraw/zinc/25/61/19/208256119.db2.gz YFKLJPFMTCMMKO-UHFFFAOYSA-N 0 0 369.812 4.940 10 5 FJBERN CCN(c1ccccc1)c1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000040573413 208256411 /nfs/dbraw/zinc/25/64/11/208256411.db2.gz GGFKVIPCGPEUEJ-UHFFFAOYSA-N 0 0 369.812 4.940 10 5 FJBERN CCc1ccccc1Nc1ncnc(Nc2ccccc2CC)c1[N+](=O)[O-] ZINC000040586969 208257236 /nfs/dbraw/zinc/25/72/36/208257236.db2.gz LXSJHCUPPUFZQF-UHFFFAOYSA-N 0 0 363.421 4.997 10 5 FJBERN CCc1ccc(Nc2ncnc(Nc3ccc(F)c(F)c3)c2[N+](=O)[O-])cc1 ZINC000040587392 208257355 /nfs/dbraw/zinc/25/73/55/208257355.db2.gz PNQICWWRXUQQKL-UHFFFAOYSA-N 0 0 371.347 4.713 10 5 FJBERN Cc1cc(C)cc(Oc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])c1 ZINC000040582714 208257379 /nfs/dbraw/zinc/25/73/79/208257379.db2.gz NROQQTKGWXLHDP-UHFFFAOYSA-N 0 0 354.341 4.677 10 5 FJBERN CCCCN(C)c1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-] ZINC000040591276 208258622 /nfs/dbraw/zinc/25/86/22/208258622.db2.gz IIPNFWWFQZEJSV-UHFFFAOYSA-N 0 0 370.240 4.672 10 5 FJBERN O=[N+]([O-])c1c(Nc2ccccc2F)ncnc1Nc1ccccc1Cl ZINC000040627526 208259087 /nfs/dbraw/zinc/25/90/87/208259087.db2.gz JGTUQYWQDMNGQY-UHFFFAOYSA-N 0 0 359.748 4.665 10 5 FJBERN Cc1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])c(C)c1 ZINC000040621084 208259373 /nfs/dbraw/zinc/25/93/73/208259373.db2.gz OMBMTRZXNYBFRS-UHFFFAOYSA-N 0 0 353.357 4.628 10 5 FJBERN COc1ccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])cc1 ZINC000040648596 208260156 /nfs/dbraw/zinc/26/01/56/208260156.db2.gz ZNPDFSOBSRJGOR-UHFFFAOYSA-N 0 0 371.784 4.534 10 5 FJBERN COc1ccccc1Oc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000040649145 208261249 /nfs/dbraw/zinc/26/12/49/208261249.db2.gz PLCNSTMMAATSNY-UHFFFAOYSA-N 0 0 372.768 4.583 10 5 FJBERN CCOc1cc(Cl)ccc1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000021125539 220351890 /nfs/dbraw/zinc/35/18/90/220351890.db2.gz PDKPOBZKJSEMJD-UHFFFAOYSA-N 0 0 355.177 4.553 10 5 FJBERN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000040865321 220922970 /nfs/dbraw/zinc/92/29/70/220922970.db2.gz IHHULPQNLPYDSB-OVCLIPMQSA-N 0 0 374.396 4.826 10 5 FJBERN