smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccsc1[C@@H]1C[C@@H]1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166070204 432059078 /nfs/dbraw/zinc/05/90/78/432059078.db2.gz VZRCKXJLELQDGR-MNOVXSKESA-N 0 2 318.354 3.413 10 5 DGBELN CS[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000186013087 165025124 /nfs/dbraw/zinc/02/51/24/165025124.db2.gz XNZBODLDCOXHLU-AWEZNQCLSA-N 0 2 318.354 3.343 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cc2cc(F)ccc2o1 ZINC000155987051 432583514 /nfs/dbraw/zinc/58/35/14/432583514.db2.gz BHGUBJFZABOCIL-UHFFFAOYSA-N 0 2 316.244 3.438 10 5 DGBELN Cc1ccccc1CCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166168347 312692596 /nfs/dbraw/zinc/69/25/96/312692596.db2.gz HHTLFWOFJVBKFI-UHFFFAOYSA-N 0 2 300.314 3.180 10 5 DGBELN O=C(CCc1ccc(F)cc1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183910945 323350355 /nfs/dbraw/zinc/35/03/55/323350355.db2.gz KVANNCAZPSFBFY-UHFFFAOYSA-N 0 2 304.277 3.011 10 5 DGBELN CCSc1ccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cn1 ZINC000183915961 323350411 /nfs/dbraw/zinc/35/04/11/323350411.db2.gz VWLBKDBSNINUCB-UHFFFAOYSA-N 0 2 319.342 3.060 10 5 DGBELN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc([N+](=O)[O-])[nH]1 ZINC000213364167 1176393582 /nfs/dbraw/zinc/39/35/82/1176393582.db2.gz PUIRBASRJXASNW-UHFFFAOYSA-N 0 2 316.100 3.188 10 5 DGBELN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1cccc(Cl)c1 ZINC000017908741 182087517 /nfs/dbraw/zinc/08/75/17/182087517.db2.gz GNOQIKWKSWDVAF-SECBINFHSA-N 0 2 320.732 3.445 10 5 DGBELN O=C(N[C@H]1CCCc2ccccc21)c1ccc([N+](=O)[O-])c(O)c1 ZINC000028644152 431707043 /nfs/dbraw/zinc/70/70/43/431707043.db2.gz PYTWSOIJFLRICO-AWEZNQCLSA-N 0 2 312.325 3.108 10 5 DGBELN CC(C)Cc1nc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cs1 ZINC000166171724 432058856 /nfs/dbraw/zinc/05/88/56/432058856.db2.gz VNXDYICDEQIKDD-UHFFFAOYSA-N 0 2 321.358 3.208 10 5 DGBELN CCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000021027656 182262077 /nfs/dbraw/zinc/26/20/77/182262077.db2.gz AVEMDEFAHDNYNQ-UHFFFAOYSA-N 0 2 316.313 3.342 10 5 DGBELN O=C(c1cccc(O)c1[N+](=O)[O-])N(CC1CCCCC1)C1CC1 ZINC000619581753 400869170 /nfs/dbraw/zinc/86/91/70/400869170.db2.gz OXTZQBRNUMJVKH-UHFFFAOYSA-N 0 2 318.373 3.485 10 5 DGBELN O=[N+]([O-])c1ccc(O)c(NC(=S)Nc2ccc(F)cc2)c1 ZINC000035022551 431822343 /nfs/dbraw/zinc/82/23/43/431822343.db2.gz QAEVBHWAAUDSGB-UHFFFAOYSA-N 0 2 307.306 3.248 10 5 DGBELN C[C@H](Cc1ccccc1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000155965208 432584249 /nfs/dbraw/zinc/58/42/49/432584249.db2.gz MNYJXIRFRLMUMM-LLVKDONJSA-N 0 2 300.314 3.118 10 5 DGBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@]2(CC=CCC2)C1 ZINC000114557730 304530272 /nfs/dbraw/zinc/53/02/72/304530272.db2.gz PXGGNLDLFHDUEB-QGZVFWFLSA-N 0 2 316.357 3.263 10 5 DGBELN CCc1ccc(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000183904188 323349703 /nfs/dbraw/zinc/34/97/03/323349703.db2.gz NGRUUQRABHBQSF-UHFFFAOYSA-N 0 2 300.314 3.044 10 5 DGBELN CCC(CC)n1nccc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166154361 528917061 /nfs/dbraw/zinc/91/70/61/528917061.db2.gz UESBNFDGZAIZML-UHFFFAOYSA-N 0 2 318.333 3.110 10 5 DGBELN Cc1ccc(C[C@@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000166162111 432059125 /nfs/dbraw/zinc/05/91/25/432059125.db2.gz IBLWJTXSAKIDDO-GFCCVEGCSA-N 0 2 314.341 3.426 10 5 DGBELN O=[N+]([O-])c1ccc(O)c(-c2n[nH]c(C(F)(F)F)c2Cl)c1 ZINC000043464913 304803526 /nfs/dbraw/zinc/80/35/26/304803526.db2.gz SVBNKOAFZZUFHZ-UHFFFAOYSA-N 0 2 307.615 3.363 10 5 DGBELN O=C(Nc1cc(Cl)cc(Cl)c1O)c1ccc([N+](=O)[O-])[nH]1 ZINC000232382101 1202601216 /nfs/dbraw/zinc/60/12/16/1202601216.db2.gz VRFNNIUUSHAEAB-UHFFFAOYSA-N 0 2 316.100 3.188 10 5 DGBELN COC(=O)c1cc(-c2ccc(O)c([N+](=O)[O-])c2)ccc1Cl ZINC000095494992 185373857 /nfs/dbraw/zinc/37/38/57/185373857.db2.gz QZJCFUCBHLWVKT-UHFFFAOYSA-N 0 2 307.689 3.407 10 5 DGBELN O=C(Cc1cnc2ccccc2c1)Nc1cc([N+](=O)[O-])ccc1O ZINC000131784683 432037312 /nfs/dbraw/zinc/03/73/12/432037312.db2.gz WPEDLADFOBANSU-UHFFFAOYSA-N 0 2 323.308 3.030 10 5 DGBELN C[C@@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1c(F)cccc1F ZINC000166129710 432058872 /nfs/dbraw/zinc/05/88/72/432058872.db2.gz KHRXDXMQSQWKMB-MRVPVSSYSA-N 0 2 322.267 3.321 10 5 DGBELN O=C(C/C=C/c1cccc(F)c1)Nc1cc([N+](=O)[O-])ccc1O ZINC000092550046 284007350 /nfs/dbraw/zinc/00/73/50/284007350.db2.gz KPDYKHLKVRGFLP-DUXPYHPUSA-N 0 2 316.288 3.482 10 5 DGBELN CC(C)(C)Nc1ncnc(NNc2ccccc2)c1[N+](=O)[O-] ZINC000040581647 183105326 /nfs/dbraw/zinc/10/53/26/183105326.db2.gz KUQGDRMSMYSYAL-UHFFFAOYSA-N 0 2 302.338 3.034 10 5 DGBELN CC(C)c1ccc(Oc2ncnc(NN(C)C)c2[N+](=O)[O-])cc1 ZINC000040610983 183108571 /nfs/dbraw/zinc/10/85/71/183108571.db2.gz YVTBZMZGSRYGHL-UHFFFAOYSA-N 0 2 317.349 3.189 10 5 DGBELN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCC2(CCCC2)CC1 ZINC000318635280 400157482 /nfs/dbraw/zinc/15/74/82/400157482.db2.gz CWRXBZWCPNWJCT-UHFFFAOYSA-N 0 2 304.346 3.097 10 5 DGBELN O=C(C/C=C/c1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1O ZINC000089531485 431869672 /nfs/dbraw/zinc/86/96/72/431869672.db2.gz DBOSEEDUTDIJQO-OWOJBTEDSA-N 0 2 316.288 3.482 10 5 DGBELN CC[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000183914725 323350044 /nfs/dbraw/zinc/35/00/44/323350044.db2.gz LAPOXSBZRIYVFC-ZDUSSCGKSA-N 0 2 300.314 3.433 10 5 DGBELN C[C@@H](OC1CCCCCC1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183920093 323350209 /nfs/dbraw/zinc/35/02/09/323350209.db2.gz DFIVRKNRAJHYIS-LLVKDONJSA-N 0 2 322.361 3.367 10 5 DGBELN CC(C)c1csc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)n1 ZINC000160101515 528240897 /nfs/dbraw/zinc/24/08/97/528240897.db2.gz HFTCDHLLQUXVPV-UHFFFAOYSA-N 0 2 307.331 3.133 10 5 DGBELN COc1cc(O)c2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1 ZINC000090527699 185300684 /nfs/dbraw/zinc/30/06/84/185300684.db2.gz PEEOIEYZYGKGAG-UHFFFAOYSA-N 0 2 313.265 3.082 10 5 DGBELN C[C@@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1F ZINC000166118447 432058902 /nfs/dbraw/zinc/05/89/02/432058902.db2.gz KPAIXTFGDKTTQL-SECBINFHSA-N 0 2 304.277 3.182 10 5 DGBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CC=C(c2ccccc2)CC1 ZINC000181776694 432144218 /nfs/dbraw/zinc/14/42/18/432144218.db2.gz XSEJNEBPWZLICO-UHFFFAOYSA-N 0 2 324.336 3.230 10 5 DGBELN C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000247477236 284964923 /nfs/dbraw/zinc/96/49/23/284964923.db2.gz TYBUYTZVUNCRKY-NTZNESFSSA-N 0 2 304.346 3.094 10 5 DGBELN CCO[C@@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000186019229 165025532 /nfs/dbraw/zinc/02/55/32/165025532.db2.gz CHZNLQDINUEURD-OAHLLOKOSA-N 0 2 316.313 3.017 10 5 DGBELN CC(C)(C)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000172131106 278303164 /nfs/dbraw/zinc/30/31/64/278303164.db2.gz BCIWUTMBBIOMOS-UHFFFAOYSA-N 0 2 306.362 3.199 10 5 DGBELN Cc1ccc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000183905067 323350029 /nfs/dbraw/zinc/35/00/29/323350029.db2.gz CFFWLNLIHFSQCH-UHFFFAOYSA-N 0 2 318.354 3.340 10 5 DGBELN CCOc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)ccc1C ZINC000092546074 185325322 /nfs/dbraw/zinc/32/53/22/185325322.db2.gz CTOAYDKKQVZKEL-UHFFFAOYSA-N 0 2 316.313 3.260 10 5 DGBELN CC(=O)[C@@H](C)CCCCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166083902 432058789 /nfs/dbraw/zinc/05/87/89/432058789.db2.gz WPZQFTWRPKSARX-JTQLQIEISA-N 0 2 308.334 3.024 10 5 DGBELN CN(C(=O)c1cc([N+](=O)[O-])ccc1O)C(C)(C)c1ccccc1 ZINC000586834581 400167567 /nfs/dbraw/zinc/16/75/67/400167567.db2.gz CLGZGQJKZHUCQR-UHFFFAOYSA-N 0 2 314.341 3.308 10 5 DGBELN O=c1/c(=N/O)c2ccccc2c2ccccc2n1CC(F)(F)F ZINC000166718270 400755898 /nfs/dbraw/zinc/75/58/98/400755898.db2.gz CJNROFONRQNZOS-XSFVSMFZSA-N 0 2 320.270 3.007 10 5 DGBELN O=C(NCc1ccccc1[N+](=O)[O-])c1cc(F)c(O)c(Cl)c1 ZINC000184276850 228381000 /nfs/dbraw/zinc/38/10/00/228381000.db2.gz CNFZKGJXMHPCSZ-UHFFFAOYSA-N 0 2 324.695 3.023 10 5 DGBELN CCC(C)(C)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000185464488 282037048 /nfs/dbraw/zinc/03/70/48/282037048.db2.gz VJSSVLCPUUJLDB-CQSZACIVSA-N 0 2 306.362 3.341 10 5 DGBELN C[C@@H](CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000183899160 323350171 /nfs/dbraw/zinc/35/01/71/323350171.db2.gz GDTKNNBLDGLCQP-NSHDSACASA-N 0 2 300.314 3.433 10 5 DGBELN C[C@H](Cc1ccccc1F)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183913010 323350248 /nfs/dbraw/zinc/35/02/48/323350248.db2.gz CYIKVGPGMJAYKL-SNVBAGLBSA-N 0 2 318.304 3.257 10 5 DGBELN Cc1cccc(O[C@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000183899307 323350387 /nfs/dbraw/zinc/35/03/87/323350387.db2.gz WYDPCQXHYDOQJZ-LLVKDONJSA-N 0 2 316.313 3.015 10 5 DGBELN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)s1 ZINC000063911180 184290292 /nfs/dbraw/zinc/29/02/92/184290292.db2.gz FLCCZKUMVOUKHK-UHFFFAOYSA-N 0 2 318.763 3.111 10 5 DGBELN CN(C(=O)c1ccc([N+](=O)[O-])c(O)c1)C(C)(C)c1ccccc1 ZINC000586834399 400166329 /nfs/dbraw/zinc/16/63/29/400166329.db2.gz JDYGPKBTZPWDIS-UHFFFAOYSA-N 0 2 314.341 3.308 10 5 DGBELN C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000155965079 432583696 /nfs/dbraw/zinc/58/36/96/432583696.db2.gz MNYJXIRFRLMUMM-NSHDSACASA-N 0 2 300.314 3.118 10 5 DGBELN CC(C)(C)c1ncc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)s1 ZINC000183901360 323349738 /nfs/dbraw/zinc/34/97/38/323349738.db2.gz XCCASGPBEJGFRA-UHFFFAOYSA-N 0 2 321.358 3.307 10 5 DGBELN O=C(NCc1ccc(C(F)F)cc1)c1cc([N+](=O)[O-])ccc1O ZINC000185407797 546187548 /nfs/dbraw/zinc/18/75/48/546187548.db2.gz CNUADJCHFYJPEY-UHFFFAOYSA-N 0 2 322.267 3.168 10 5 DGBELN COC(=O)c1ccc(Cl)c(-c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000095494990 185373984 /nfs/dbraw/zinc/37/39/84/185373984.db2.gz FTYATIPTKNHQTJ-UHFFFAOYSA-N 0 2 307.689 3.407 10 5 DGBELN CC(=O)[C@H](C)CCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000092547060 185325041 /nfs/dbraw/zinc/32/50/41/185325041.db2.gz WHPIOAHMEJASQY-SNVBAGLBSA-N 0 2 308.334 3.024 10 5 DGBELN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1ccc(Cl)cc1 ZINC000017959833 182088304 /nfs/dbraw/zinc/08/83/04/182088304.db2.gz QVEFJWCVGFVQFF-SECBINFHSA-N 0 2 320.732 3.445 10 5 DGBELN Cc1ccccc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000120879574 195255027 /nfs/dbraw/zinc/25/50/27/195255027.db2.gz XOHCALKYLYESMV-UHFFFAOYSA-N 0 2 318.354 3.340 10 5 DGBELN CO[C@@H](C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)c1 ZINC000171131056 400785683 /nfs/dbraw/zinc/78/56/83/400785683.db2.gz URRYCYGFULGGQT-JTQLQIEISA-N 0 2 316.313 3.260 10 5 DGBELN O=C(NCc1ccc(C(F)F)cc1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000185407485 432497139 /nfs/dbraw/zinc/49/71/39/432497139.db2.gz MDWBIBAMDMKVNY-UHFFFAOYSA-N 0 2 322.267 3.168 10 5 DGBELN C[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000155966918 432583449 /nfs/dbraw/zinc/58/34/49/432583449.db2.gz COHSMPGWYUNJLZ-VIFPVBQESA-N 0 2 304.277 3.182 10 5 DGBELN C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000280997091 297481721 /nfs/dbraw/zinc/48/17/21/297481721.db2.gz QXEXHEZEVGEXGS-WZRBSPASSA-N 0 2 304.346 3.094 10 5 DGBELN O=C(CCCc1cccs1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183899385 323350341 /nfs/dbraw/zinc/35/03/41/323350341.db2.gz WYFAJZYTMDBCFF-UHFFFAOYSA-N 0 2 306.343 3.323 10 5 DGBELN CCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)oc1CC ZINC000092549070 185325460 /nfs/dbraw/zinc/32/54/60/185325460.db2.gz HYMTWNWYGFJEMM-UHFFFAOYSA-N 0 2 304.302 3.271 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)C1CC1 ZINC000166086903 432059134 /nfs/dbraw/zinc/05/91/34/432059134.db2.gz HITNGWWQRMTYBM-INIZCTEOSA-N 0 2 312.325 3.433 10 5 DGBELN Cc1nc(CC(C)C)oc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000188167346 165114225 /nfs/dbraw/zinc/11/42/25/165114225.db2.gz NDPGUZOMEOBURI-UHFFFAOYSA-N 0 2 319.317 3.048 10 5 DGBELN O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc(F)c(O)c(Cl)c1 ZINC000184292015 228382708 /nfs/dbraw/zinc/38/27/08/228382708.db2.gz NNLZKUGGLAJZFN-UHFFFAOYSA-N 0 2 324.695 3.023 10 5 DGBELN C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000280997078 433248325 /nfs/dbraw/zinc/24/83/25/433248325.db2.gz QXEXHEZEVGEXGS-NQBHXWOUSA-N 0 2 304.346 3.094 10 5 DGBELN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCCC2(CCCCC2)C1 ZINC000408274247 434556919 /nfs/dbraw/zinc/55/69/19/434556919.db2.gz XHKJCNGJUJJANV-UHFFFAOYSA-N 0 2 318.373 3.487 10 5 DGBELN Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000183917259 323350016 /nfs/dbraw/zinc/35/00/16/323350016.db2.gz VXXIMHIROUBYFV-NSHDSACASA-N 0 2 316.313 3.015 10 5 DGBELN C[C@H](OC1CCCCCC1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183920076 323350244 /nfs/dbraw/zinc/35/02/44/323350244.db2.gz DFIVRKNRAJHYIS-NSHDSACASA-N 0 2 322.361 3.367 10 5 DGBELN O=C(Nc1cc(Cl)cc(Cl)c1O)c1cc([N+](=O)[O-])c[nH]1 ZINC000232381912 1095972905 /nfs/dbraw/zinc/97/29/05/1095972905.db2.gz SRBUMEGZMPADNO-UHFFFAOYSA-N 0 2 316.100 3.188 10 5 DGBELN Cc1ccsc1[C@@H]1C[C@H]1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166070439 432058584 /nfs/dbraw/zinc/05/85/84/432058584.db2.gz VZRCKXJLELQDGR-GHMZBOCLSA-N 0 2 318.354 3.413 10 5 DGBELN Cc1ccccc1C1(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CC1 ZINC000166184263 432058785 /nfs/dbraw/zinc/05/87/85/432058785.db2.gz VGYXCNSJZFVIGM-UHFFFAOYSA-N 0 2 312.325 3.279 10 5 DGBELN O=C(Cc1ccc(Cl)cc1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183904737 323349861 /nfs/dbraw/zinc/34/98/61/323349861.db2.gz GBBYEGYBHGSDRA-UHFFFAOYSA-N 0 2 306.705 3.135 10 5 DGBELN CCc1sc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1C ZINC000183914280 323350024 /nfs/dbraw/zinc/35/00/24/323350024.db2.gz LRQCXTWBAKAVCA-UHFFFAOYSA-N 0 2 306.343 3.485 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cc2c(s1)CCCC2 ZINC000183902144 323350065 /nfs/dbraw/zinc/35/00/65/323350065.db2.gz QHGFUMCAFHFDJX-UHFFFAOYSA-N 0 2 318.354 3.493 10 5 DGBELN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(F)c(O)c(Cl)c1 ZINC000194360995 432544272 /nfs/dbraw/zinc/54/42/72/432544272.db2.gz IEMAMTRIYQJPOU-UHFFFAOYSA-N 0 2 310.668 3.345 10 5 DGBELN CCCc1nc(C)c(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)s1 ZINC000186027323 186232882 /nfs/dbraw/zinc/23/28/82/186232882.db2.gz YHYAYNKCMXCOQF-UHFFFAOYSA-N 0 2 321.358 3.270 10 5 DGBELN O=c1ccc2c3ccc(=O)c4c(O)ccc(c5ccc(O)c1c52)c34 ZINC000105575439 400322904 /nfs/dbraw/zinc/32/29/04/400322904.db2.gz LLWVFANUCOSMDH-UHFFFAOYSA-N 0 2 314.296 3.307 10 5 DGBELN O=c1ccc2c3ccc(O)c4c(=O)ccc(c5ccc(O)c1c52)c34 ZINC000105575439 400322912 /nfs/dbraw/zinc/32/29/12/400322912.db2.gz LLWVFANUCOSMDH-UHFFFAOYSA-N 0 2 314.296 3.307 10 5 DGBELN CC[C@H]1CCCC[C@@H]1OCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000186027437 165025537 /nfs/dbraw/zinc/02/55/37/165025537.db2.gz LZXOAKZXBUCPKI-NHYWBVRUSA-N 0 2 322.361 3.224 10 5 DGBELN CC(C)C[C@@H](C)OCCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183916460 432332789 /nfs/dbraw/zinc/33/27/89/432332789.db2.gz ZPRDEKXOXYETAI-LLVKDONJSA-N 0 2 310.350 3.080 10 5 DGBELN C[C@H](CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000183899179 323350380 /nfs/dbraw/zinc/35/03/80/323350380.db2.gz GDTKNNBLDGLCQP-LLVKDONJSA-N 0 2 300.314 3.433 10 5 DGBELN Cc1noc(C)c1[C@@H](C)CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000155975936 186124790 /nfs/dbraw/zinc/12/47/90/186124790.db2.gz QPSKNJMFBCSPAO-QMMMGPOBSA-N 0 2 319.317 3.038 10 5 DGBELN COc1cccc([C@@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000166131999 432059118 /nfs/dbraw/zinc/05/91/18/432059118.db2.gz QHBUZTHSWWDBFX-SNVBAGLBSA-N 0 2 316.313 3.051 10 5 DGBELN CC(C)(C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1F ZINC000089531516 283951111 /nfs/dbraw/zinc/95/11/11/283951111.db2.gz GGERBHDLNFFCJE-UHFFFAOYSA-N 0 2 318.304 3.356 10 5 DGBELN C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000248509502 285002814 /nfs/dbraw/zinc/00/28/14/285002814.db2.gz ZAPOXSGXSYFBAY-JTNHKYCSSA-N 0 2 304.346 3.094 10 5 DGBELN CO[C@H](C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)c1 ZINC000171131060 400785633 /nfs/dbraw/zinc/78/56/33/400785633.db2.gz URRYCYGFULGGQT-SNVBAGLBSA-N 0 2 316.313 3.260 10 5 DGBELN O=C(N[C@@H]1CCCc2ccccc21)c1ccc([N+](=O)[O-])c(O)c1 ZINC000028644149 431707700 /nfs/dbraw/zinc/70/77/00/431707700.db2.gz PYTWSOIJFLRICO-CQSZACIVSA-N 0 2 312.325 3.108 10 5 DGBELN COc1cc(C)cc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1C ZINC000436821816 434123845 /nfs/dbraw/zinc/12/38/45/434123845.db2.gz MITJGXPIPXBLNR-UHFFFAOYSA-N 0 2 316.313 3.178 10 5 DGBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@@]2(CC=CCC2)C1 ZINC000114557728 304529579 /nfs/dbraw/zinc/52/95/79/304529579.db2.gz PXGGNLDLFHDUEB-KRWDZBQOSA-N 0 2 316.357 3.263 10 5 DGBELN CC[C@H](OC1CCCCC1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000182089453 323283286 /nfs/dbraw/zinc/28/32/86/323283286.db2.gz RLCWXLPBQQNVHX-HNNXBMFYSA-N 0 2 322.361 3.367 10 5 DGBELN O=C(CCCOc1ccccc1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183917030 323349826 /nfs/dbraw/zinc/34/98/26/323349826.db2.gz VDOBOAOKWKKRLO-UHFFFAOYSA-N 0 2 316.313 3.098 10 5 DGBELN CSc1ccsc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183919343 323350050 /nfs/dbraw/zinc/35/00/50/323350050.db2.gz LVRGVBIORSIBEN-UHFFFAOYSA-N 0 2 310.356 3.336 10 5 DGBELN Cc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000135340781 1176568341 /nfs/dbraw/zinc/56/83/41/1176568341.db2.gz QVYHAINZOGFNCZ-UONOGXRCSA-N 0 2 312.325 3.351 10 5 DGBELN C[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1c(F)cccc1F ZINC000166129585 432058701 /nfs/dbraw/zinc/05/87/01/432058701.db2.gz KHRXDXMQSQWKMB-QMMMGPOBSA-N 0 2 322.267 3.321 10 5 DGBELN COc1cccc([C@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000166131874 432058764 /nfs/dbraw/zinc/05/87/64/432058764.db2.gz QHBUZTHSWWDBFX-JTQLQIEISA-N 0 2 316.313 3.051 10 5 DGBELN O=C(C/C=C\c1cccc(F)c1)Nc1cc([N+](=O)[O-])ccc1O ZINC000254942361 285113864 /nfs/dbraw/zinc/11/38/64/285113864.db2.gz KPDYKHLKVRGFLP-RQOWECAXSA-N 0 2 316.288 3.482 10 5 DGBELN O=C(c1cccc(O)c1[N+](=O)[O-])N(CC1CC1)C1CCCCC1 ZINC000619581931 400869093 /nfs/dbraw/zinc/86/90/93/400869093.db2.gz BWWYSIHHTOJZKI-UHFFFAOYSA-N 0 2 318.373 3.485 10 5 DGBELN Cc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3O)ccc2o1 ZINC000184610534 432413826 /nfs/dbraw/zinc/41/38/26/432413826.db2.gz IENOVTHVURDLQB-UHFFFAOYSA-N 0 2 313.269 3.002 10 5 DGBELN O=C(Cc1ccccc1Cl)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183900145 323350036 /nfs/dbraw/zinc/35/00/36/323350036.db2.gz USATWBZUYKXMBS-UHFFFAOYSA-N 0 2 306.705 3.135 10 5 DGBELN Cc1noc(C)c1[C@H](C)CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000155976046 186124944 /nfs/dbraw/zinc/12/49/44/186124944.db2.gz QPSKNJMFBCSPAO-MRVPVSSYSA-N 0 2 319.317 3.038 10 5 DGBELN Cc1ccc(Oc2ncnc(NNC(C)(C)C)c2[N+](=O)[O-])cc1 ZINC000040659774 183114833 /nfs/dbraw/zinc/11/48/33/183114833.db2.gz XMNUNDUNVVMCHK-UHFFFAOYSA-N 0 2 317.349 3.201 10 5 DGBELN Cc1cccnc1Nc1ncnc(Oc2cccnc2)c1[N+](=O)[O-] ZINC000040625990 183111183 /nfs/dbraw/zinc/11/11/83/183111183.db2.gz DBIHKVFRKRRDBS-UHFFFAOYSA-N 0 2 324.300 3.019 10 5 DGBELN C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000247477229 432233774 /nfs/dbraw/zinc/23/37/74/432233774.db2.gz TYBUYTZVUNCRKY-NQBHXWOUSA-N 0 2 304.346 3.094 10 5 DGBELN O=C(NCc1cccc([N+](=O)[O-])c1)c1cc(F)c(O)c(Cl)c1 ZINC000194494816 432555123 /nfs/dbraw/zinc/55/51/23/432555123.db2.gz OEDWOIPCIQVQME-UHFFFAOYSA-N 0 2 324.695 3.023 10 5 DGBELN CC(C)(C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1cccs1 ZINC000135340909 284472089 /nfs/dbraw/zinc/47/20/89/284472089.db2.gz AFBBNOZAFSDYNC-UHFFFAOYSA-N 0 2 306.343 3.278 10 5 DGBELN C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000248509504 285002879 /nfs/dbraw/zinc/00/28/79/285002879.db2.gz ZAPOXSGXSYFBAY-UHIISALHSA-N 0 2 304.346 3.094 10 5 DGBELN CC(C)(C)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2O)CC1 ZINC000182022895 278303274 /nfs/dbraw/zinc/30/32/74/278303274.db2.gz NCIKKLPCWHJDNW-UHFFFAOYSA-N 0 2 306.362 3.199 10 5 DGBELN CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000184594022 432410359 /nfs/dbraw/zinc/41/03/59/432410359.db2.gz KFFVUDZQEBOFSC-UHFFFAOYSA-N 0 2 320.732 3.226 10 5 DGBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@@]2(CC=CCC2)C1 ZINC000157924560 432633115 /nfs/dbraw/zinc/63/31/15/432633115.db2.gz LQQJCCMVTDZGPN-KRWDZBQOSA-N 0 2 316.357 3.263 10 5 DGBELN O=C(c1cccc(O)c1[N+](=O)[O-])N1CCCC2(CCCCC2)C1 ZINC000408111221 304549852 /nfs/dbraw/zinc/54/98/52/304549852.db2.gz BYDOSEYUICLTCC-UHFFFAOYSA-N 0 2 318.373 3.487 10 5 DGBELN C[C@H](Cc1cccc(F)c1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183918987 323349891 /nfs/dbraw/zinc/34/98/91/323349891.db2.gz FTLPVAUDDYPWHU-SNVBAGLBSA-N 0 2 318.304 3.257 10 5 DGBELN Cc1ccc(O[C@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000183917277 323350396 /nfs/dbraw/zinc/35/03/96/323350396.db2.gz VXXIMHIROUBYFV-LLVKDONJSA-N 0 2 316.313 3.015 10 5 DGBELN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1cc([N+](=O)[O-])c[nH]1 ZINC000213429667 1176402583 /nfs/dbraw/zinc/40/25/83/1176402583.db2.gz ZKCOYTQYYVGKSL-UHFFFAOYSA-N 0 2 316.100 3.188 10 5 DGBELN O=C(Nc1cc(Cl)cc(Cl)c1O)c1ccc([N+](=O)[O-])o1 ZINC000232381878 1202601223 /nfs/dbraw/zinc/60/12/23/1202601223.db2.gz YIYMBXLBLZPQQP-UHFFFAOYSA-N 0 2 317.084 3.453 10 5 DGBELN CCc1ccc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1F ZINC000119346240 284141014 /nfs/dbraw/zinc/14/10/14/284141014.db2.gz QJCRGQPQOKPGFU-UHFFFAOYSA-N 0 2 304.277 3.254 10 5 DGBELN CCc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cc1F ZINC000123735412 284244960 /nfs/dbraw/zinc/24/49/60/284244960.db2.gz YDGFKWDKNPMSIF-UHFFFAOYSA-N 0 2 304.277 3.254 10 5 DGBELN Cc1nc2cc(NC(=O)c3ccc(O)c([N+](=O)[O-])c3)ccc2o1 ZINC000164048394 228263356 /nfs/dbraw/zinc/26/33/56/228263356.db2.gz VFAPZCSPVZOCPI-UHFFFAOYSA-N 0 2 313.269 3.002 10 5 DGBELN CCc1ccccc1CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000191232242 432236526 /nfs/dbraw/zinc/23/65/26/432236526.db2.gz HRNXVDMCHUBNBM-UHFFFAOYSA-N 0 2 300.314 3.044 10 5 DGBELN CC(C)(C)c1ncsc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000155975546 432584175 /nfs/dbraw/zinc/58/41/75/432584175.db2.gz YXNPAOOVGBSJIK-UHFFFAOYSA-N 0 2 321.358 3.307 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1(Cc2ccccc2)CC1 ZINC000182089426 323282660 /nfs/dbraw/zinc/28/26/60/323282660.db2.gz SMGIGPFBTFNUFJ-UHFFFAOYSA-N 0 2 312.325 3.262 10 5 DGBELN Cc1nc(CCCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cs1 ZINC000183904430 186229605 /nfs/dbraw/zinc/22/96/05/186229605.db2.gz JTWXKJGQMJCSMJ-UHFFFAOYSA-N 0 2 321.358 3.027 10 5 DGBELN CCOC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 ZINC000008227973 181537139 /nfs/dbraw/zinc/53/71/39/181537139.db2.gz RZAUNLKHUYRBNH-UHFFFAOYSA-N 0 2 314.297 3.394 10 5 DGBELN CO[C@@H](C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC000157752742 533357614 /nfs/dbraw/zinc/35/76/14/533357614.db2.gz VMARCGUKKFIHCK-JTQLQIEISA-N 0 2 316.313 3.260 10 5 DGBELN Cc1nc(CC(C)C)oc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000190893230 165218848 /nfs/dbraw/zinc/21/88/48/165218848.db2.gz OQFWIEMCVFZPJK-UHFFFAOYSA-N 0 2 319.317 3.048 10 5 DGBELN C[C@@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000155967049 292720564 /nfs/dbraw/zinc/72/05/64/292720564.db2.gz COHSMPGWYUNJLZ-SECBINFHSA-N 0 2 304.277 3.182 10 5 DGBELN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc([N+](=O)[O-])o1 ZINC000213369668 1201186087 /nfs/dbraw/zinc/18/60/87/1201186087.db2.gz YYTVCABKTWDORD-UHFFFAOYSA-N 0 2 317.084 3.453 10 5 DGBELN Cc1ccsc1[C@H]1C[C@H]1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166070551 432058860 /nfs/dbraw/zinc/05/88/60/432058860.db2.gz VZRCKXJLELQDGR-WDEREUQCSA-N 0 2 318.354 3.413 10 5 DGBELN CC(=O)[C@H](C)CCCCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166084022 432058531 /nfs/dbraw/zinc/05/85/31/432058531.db2.gz WPZQFTWRPKSARX-SNVBAGLBSA-N 0 2 308.334 3.024 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H]1CSc2ccccc21 ZINC000155973997 400707407 /nfs/dbraw/zinc/70/74/07/400707407.db2.gz ABMZOQPSTJQGPI-NSHDSACASA-N 0 2 316.338 3.128 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1CSc2ccccc21 ZINC000155973878 400707504 /nfs/dbraw/zinc/70/75/04/400707504.db2.gz ABMZOQPSTJQGPI-LLVKDONJSA-N 0 2 316.338 3.128 10 5 DGBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCC[C@]2(CC=CCC2)C1 ZINC000179499592 164860813 /nfs/dbraw/zinc/86/08/13/164860813.db2.gz DIGLNKCQOJLNJB-QGZVFWFLSA-N 0 2 316.357 3.263 10 5 DGBELN O=C(NCc1ccc(C2CC2)cc1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000191312998 165242009 /nfs/dbraw/zinc/24/20/09/165242009.db2.gz MWTGBPIKRGQBFS-UHFFFAOYSA-N 0 2 312.325 3.108 10 5 DGBELN Cc1ccc(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000059354313 431999275 /nfs/dbraw/zinc/99/92/75/431999275.db2.gz MTCTYPXRCBXKDL-UHFFFAOYSA-N 0 2 300.314 3.180 10 5 DGBELN CC(C)(C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000155963656 432583338 /nfs/dbraw/zinc/58/33/38/432583338.db2.gz LEOBRGNUIQKLTH-UHFFFAOYSA-N 0 2 318.304 3.356 10 5 DGBELN CC(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])cc2C)c1 ZINC000436861290 434143611 /nfs/dbraw/zinc/14/36/11/434143611.db2.gz KIQFQBMOWSAQDU-UHFFFAOYSA-N 0 2 314.297 3.064 10 5 DGBELN CC(=O)[C@@H](C)CCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000092547059 185325282 /nfs/dbraw/zinc/32/52/82/185325282.db2.gz WHPIOAHMEJASQY-JTQLQIEISA-N 0 2 308.334 3.024 10 5 DGBELN CS[C@@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000186013105 165025567 /nfs/dbraw/zinc/02/55/67/165025567.db2.gz XNZBODLDCOXHLU-CQSZACIVSA-N 0 2 318.354 3.343 10 5 DGBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CC=C(c2ccccc2)CC1 ZINC000119190679 431660764 /nfs/dbraw/zinc/66/07/64/431660764.db2.gz OXSKDTUKVNHCKX-UHFFFAOYSA-N 0 2 324.336 3.230 10 5 DGBELN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005476753 181248127 /nfs/dbraw/zinc/24/81/27/181248127.db2.gz PMWDBVFXFCYNNO-OAHLLOKOSA-N 0 2 300.314 3.391 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ccnc2ccccc21 ZINC000166151377 432059004 /nfs/dbraw/zinc/05/90/04/432059004.db2.gz LZBXCXCGGZKRKH-UHFFFAOYSA-N 0 2 309.281 3.101 10 5 DGBELN O=[N+]([O-])c1c(Nc2ccccn2)ncnc1Oc1ccccc1 ZINC000040646859 183113595 /nfs/dbraw/zinc/11/35/95/183113595.db2.gz PUEWZKRTJHYJGC-UHFFFAOYSA-N 0 2 309.285 3.316 10 5 DGBELN CN(C(=O)c1ccc([N+](=O)[O-])cc1O)C(C)(C)c1ccccc1 ZINC000586834479 400165987 /nfs/dbraw/zinc/16/59/87/400165987.db2.gz NKBVBNVCZRCCCC-UHFFFAOYSA-N 0 2 314.341 3.308 10 5 DGBELN CCO[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000186019210 165025418 /nfs/dbraw/zinc/02/54/18/165025418.db2.gz CHZNLQDINUEURD-HNNXBMFYSA-N 0 2 316.313 3.017 10 5 DGBELN CC(C)(C)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000186559626 278303299 /nfs/dbraw/zinc/30/32/99/278303299.db2.gz JCUXRTFHMJINFN-UHFFFAOYSA-N 0 2 306.362 3.199 10 5 DGBELN Cc1ccc([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cc1F ZINC000088467393 431858165 /nfs/dbraw/zinc/85/81/65/431858165.db2.gz GYKMKKLGTUCFOP-SNVBAGLBSA-N 0 2 318.304 3.239 10 5 DGBELN O=C(CCc1cccc(F)c1F)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183901744 323350199 /nfs/dbraw/zinc/35/01/99/323350199.db2.gz RRYGAWRUWONNHF-UHFFFAOYSA-N 0 2 322.267 3.150 10 5 DGBELN O=C(CSc1ccccc1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183899235 323350278 /nfs/dbraw/zinc/35/02/78/323350278.db2.gz AHXKKFOOHJWUQZ-UHFFFAOYSA-N 0 2 304.327 3.031 10 5 DGBELN CCOC(=O)c1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1F ZINC000095494989 185373899 /nfs/dbraw/zinc/37/38/99/185373899.db2.gz FXCZLGZTYPAHFQ-UHFFFAOYSA-N 0 2 305.261 3.283 10 5 DGBELN CCc1cccc(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)c1 ZINC000092547076 185325294 /nfs/dbraw/zinc/32/52/94/185325294.db2.gz QYRZTHVAMLFWMZ-UHFFFAOYSA-N 0 2 300.314 3.044 10 5 DGBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@]2(CC=CCC2)C1 ZINC000157924711 304533371 /nfs/dbraw/zinc/53/33/71/304533371.db2.gz LQQJCCMVTDZGPN-QGZVFWFLSA-N 0 2 316.357 3.263 10 5 DGBELN CC[C@@H](OC1CCCCC1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000182089473 323283423 /nfs/dbraw/zinc/28/34/23/323283423.db2.gz RLCWXLPBQQNVHX-OAHLLOKOSA-N 0 2 322.361 3.367 10 5 DGBELN Cc1ccc(C)c(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000183900373 323349991 /nfs/dbraw/zinc/34/99/91/323349991.db2.gz WZQOWLKMJFLMTR-UHFFFAOYSA-N 0 2 300.314 3.098 10 5 DGBELN Cc1cccc(CCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000166122371 432058443 /nfs/dbraw/zinc/05/84/43/432058443.db2.gz GVIHSQPFJYOPRD-UHFFFAOYSA-N 0 2 300.314 3.180 10 5 DGBELN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc2ncccc21 ZINC000092546277 431910142 /nfs/dbraw/zinc/91/01/42/431910142.db2.gz BXVCILUXLDOGID-UHFFFAOYSA-N 0 2 309.281 3.101 10 5 DGBELN CC[C@H](Oc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005476220 181247828 /nfs/dbraw/zinc/24/78/28/181247828.db2.gz PMWDBVFXFCYNNO-HNNXBMFYSA-N 0 2 300.314 3.391 10 5 DGBELN CCc1cc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)oc1CC ZINC000166109944 432058891 /nfs/dbraw/zinc/05/88/91/432058891.db2.gz CORWEFXQLYKPJO-UHFFFAOYSA-N 0 2 304.302 3.271 10 5 DGBELN CO[C@H](C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC000157752887 533115744 /nfs/dbraw/zinc/11/57/44/533115744.db2.gz VMARCGUKKFIHCK-SNVBAGLBSA-N 0 2 316.313 3.260 10 5 DGBELN CC(C)c1csc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)n1 ZINC000070904815 431263873 /nfs/dbraw/zinc/26/38/73/431263873.db2.gz WKIAHUMUYMNDHM-UHFFFAOYSA-N 0 2 307.331 3.133 10 5 DGBELN CC(C)C[C@H](C)OCCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183916480 432333491 /nfs/dbraw/zinc/33/34/91/432333491.db2.gz ZPRDEKXOXYETAI-NSHDSACASA-N 0 2 310.350 3.080 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1(c2ccc(F)cc2)CC1 ZINC000183918041 323350179 /nfs/dbraw/zinc/35/01/79/323350179.db2.gz HGBFGJKTLLWZFU-UHFFFAOYSA-N 0 2 316.288 3.110 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cc2c(cccc2F)[nH]1 ZINC000183914823 323350404 /nfs/dbraw/zinc/35/04/04/323350404.db2.gz CGGCIBYVQIUCFT-UHFFFAOYSA-N 0 2 315.260 3.173 10 5 DGBELN CCc1cccc(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000166189096 432060135 /nfs/dbraw/zinc/06/01/35/432060135.db2.gz NDJQLUZAJHWDEE-UHFFFAOYSA-N 0 2 300.314 3.044 10 5 DGBELN C[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1ccc(Cl)cc1 ZINC000017959834 182088486 /nfs/dbraw/zinc/08/84/86/182088486.db2.gz QVEFJWCVGFVQFF-VIFPVBQESA-N 0 2 320.732 3.445 10 5 DGBELN Cc1cc(Oc2ncnc(NN(C)C)c2[N+](=O)[O-])ccc1Cl ZINC000040628920 183110545 /nfs/dbraw/zinc/11/05/45/183110545.db2.gz ZCLSIAHIZUTDIZ-UHFFFAOYSA-N 0 2 323.740 3.027 10 5 DGBELN Cc1nc2ccccc2cc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166077091 164599653 /nfs/dbraw/zinc/59/96/53/164599653.db2.gz AXUZJXCFQCJFMU-UHFFFAOYSA-N 0 2 323.308 3.409 10 5 DGBELN O=C(CCCc1ccccc1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183918619 323349846 /nfs/dbraw/zinc/34/98/46/323349846.db2.gz WYWLNJMRYMFAKD-UHFFFAOYSA-N 0 2 300.314 3.262 10 5 DGBELN C[C@@H](Cc1ccccc1F)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183912992 323350056 /nfs/dbraw/zinc/35/00/56/323350056.db2.gz CYIKVGPGMJAYKL-JTQLQIEISA-N 0 2 318.304 3.257 10 5 DGBELN Cc1ccc2cc(C(=O)Nc3ccc(O)c([N+](=O)[O-])c3)[nH]c2c1 ZINC000166156152 432058438 /nfs/dbraw/zinc/05/84/38/432058438.db2.gz IMBBZMFOEGWLMX-UHFFFAOYSA-N 0 2 311.297 3.342 10 5 DGBELN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1(c2ccc(F)cc2)CC1 ZINC000089531680 192811831 /nfs/dbraw/zinc/81/18/31/192811831.db2.gz MUQFFHNHALGRRO-UHFFFAOYSA-N 0 2 316.288 3.110 10 5 DGBELN CN(Cc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000030685253 270936690 /nfs/dbraw/zinc/93/66/90/270936690.db2.gz XBSZHTXJQHQXJF-UHFFFAOYSA-N 0 2 320.732 3.226 10 5 DGBELN O=C(NCc1ccc(C(F)F)cc1)c1ccc([N+](=O)[O-])cc1O ZINC000187511203 432667103 /nfs/dbraw/zinc/66/71/03/432667103.db2.gz DJFIHQBCWCZHGC-UHFFFAOYSA-N 0 2 322.267 3.168 10 5 DGBELN C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000280997072 433248921 /nfs/dbraw/zinc/24/89/21/433248921.db2.gz QXEXHEZEVGEXGS-MDZLAQPJSA-N 0 2 304.346 3.094 10 5 DGBELN Cc1ccc(CCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000166111499 312692635 /nfs/dbraw/zinc/69/26/35/312692635.db2.gz YFSCIWMTKFNLQU-UHFFFAOYSA-N 0 2 300.314 3.180 10 5 DGBELN Cc1ccccc1SCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183913844 323349751 /nfs/dbraw/zinc/34/97/51/323349751.db2.gz AHSPGNBFIPHHMY-UHFFFAOYSA-N 0 2 318.354 3.340 10 5 DGBELN COC(=O)c1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1Cl ZINC000095494991 185373792 /nfs/dbraw/zinc/37/37/92/185373792.db2.gz KRNQEELCNXZXAF-UHFFFAOYSA-N 0 2 307.689 3.407 10 5 DGBELN Cc1ccsc1[C@H]1C[C@@H]1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166070318 432058942 /nfs/dbraw/zinc/05/89/42/432058942.db2.gz VZRCKXJLELQDGR-QWRGUYRKSA-N 0 2 318.354 3.413 10 5 DGBELN Cc1cc(C)c(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(C)c1 ZINC000166150578 432058990 /nfs/dbraw/zinc/05/89/90/432058990.db2.gz BLLVXCPFMACEBE-UHFFFAOYSA-N 0 2 314.341 3.407 10 5 DGBELN C[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1F ZINC000166118327 432058409 /nfs/dbraw/zinc/05/84/09/432058409.db2.gz KPAIXTFGDKTTQL-VIFPVBQESA-N 0 2 304.277 3.182 10 5 DGBELN CC[C@H]1CCCC[C@H]1OCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000186027476 165025367 /nfs/dbraw/zinc/02/53/67/165025367.db2.gz LZXOAKZXBUCPKI-XHDPSFHLSA-N 0 2 322.361 3.224 10 5 DGBELN CC[C@@H]1CCCC[C@@H]1OCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000186027423 165025594 /nfs/dbraw/zinc/02/55/94/165025594.db2.gz LZXOAKZXBUCPKI-ABAIWWIYSA-N 0 2 322.361 3.224 10 5 DGBELN O=C(Cc1cccc(Cl)c1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183906722 323349873 /nfs/dbraw/zinc/34/98/73/323349873.db2.gz RAZPZJIYPCMKHX-UHFFFAOYSA-N 0 2 306.705 3.135 10 5 DGBELN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000183899290 323350109 /nfs/dbraw/zinc/35/01/09/323350109.db2.gz WYDPCQXHYDOQJZ-NSHDSACASA-N 0 2 316.313 3.015 10 5 DGBELN O=C(Cc1c(F)cccc1Cl)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183913447 323350123 /nfs/dbraw/zinc/35/01/23/323350123.db2.gz GJJGDDBAWZIFHS-UHFFFAOYSA-N 0 2 324.695 3.274 10 5 DGBELN C[C@@H](Cc1cccc(F)c1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183918970 323350148 /nfs/dbraw/zinc/35/01/48/323350148.db2.gz FTLPVAUDDYPWHU-JTQLQIEISA-N 0 2 318.304 3.257 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H](c1ccccc1)C1CC1 ZINC000166087018 432058812 /nfs/dbraw/zinc/05/88/12/432058812.db2.gz HITNGWWQRMTYBM-MRXNPFEDSA-N 0 2 312.325 3.433 10 5 DGBELN CC[C@H](Oc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000021027869 182262057 /nfs/dbraw/zinc/26/20/57/182262057.db2.gz FAFOTFCPPBYWSB-HNNXBMFYSA-N 0 2 316.313 3.097 10 5 DGBELN CC(C)c1ncc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)s1 ZINC000155982745 432583813 /nfs/dbraw/zinc/58/38/13/432583813.db2.gz DCMXBTXFTQLHLF-UHFFFAOYSA-N 0 2 307.331 3.133 10 5 DGBELN C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000280997084 297313282 /nfs/dbraw/zinc/31/32/82/297313282.db2.gz QXEXHEZEVGEXGS-NTZNESFSSA-N 0 2 304.346 3.094 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ccc2ccccc2n1 ZINC000183898807 323349923 /nfs/dbraw/zinc/34/99/23/323349923.db2.gz VFCLDWYKWPHRAB-UHFFFAOYSA-N 0 2 309.281 3.101 10 5 DGBELN CC[C@@H](Oc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000021027861 182261933 /nfs/dbraw/zinc/26/19/33/182261933.db2.gz FAFOTFCPPBYWSB-OAHLLOKOSA-N 0 2 316.313 3.097 10 5 DGBELN COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1Cl ZINC000021027773 182262450 /nfs/dbraw/zinc/26/24/50/182262450.db2.gz DSUIXFWEDIDRDO-UHFFFAOYSA-N 0 2 322.704 3.215 10 5 DGBELN O=C(C/C=C\c1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1O ZINC000255159966 285134846 /nfs/dbraw/zinc/13/48/46/285134846.db2.gz DBOSEEDUTDIJQO-UPHRSURJSA-N 0 2 316.288 3.482 10 5 DGBELN CC[C@@H]1CCCC[C@H]1OCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000186027456 165025563 /nfs/dbraw/zinc/02/55/63/165025563.db2.gz LZXOAKZXBUCPKI-IAQYHMDHSA-N 0 2 322.361 3.224 10 5 DGBELN Cc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cc1F ZINC000088467395 431857561 /nfs/dbraw/zinc/85/75/61/431857561.db2.gz GYKMKKLGTUCFOP-JTQLQIEISA-N 0 2 318.304 3.239 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1(c2cccc(F)c2)CC1 ZINC000183907154 432333771 /nfs/dbraw/zinc/33/37/71/432333771.db2.gz GQSLFPOAPOHIRY-UHFFFAOYSA-N 0 2 316.288 3.110 10 5 DGBELN CC(C)(C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000155966170 432584500 /nfs/dbraw/zinc/58/45/00/432584500.db2.gz LOAKAFTVKYROJL-UHFFFAOYSA-N 0 2 318.304 3.356 10 5 DGBELN O=C(CCc1cc(F)ccc1F)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183909723 323349953 /nfs/dbraw/zinc/34/99/53/323349953.db2.gz SBQLDBLMNPBSLC-UHFFFAOYSA-N 0 2 322.267 3.150 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1(c2ccccc2)CCC1 ZINC000183914772 323350260 /nfs/dbraw/zinc/35/02/60/323350260.db2.gz UBNPJFKJILYXEV-UHFFFAOYSA-N 0 2 312.325 3.361 10 5 DGBELN CC(C)c1nc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cs1 ZINC000183897291 323350334 /nfs/dbraw/zinc/35/03/34/323350334.db2.gz MWGHUHQRHUMRIY-UHFFFAOYSA-N 0 2 307.331 3.133 10 5 DGBELN O=C(Cc1ccc(F)cc1Cl)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166069819 164598840 /nfs/dbraw/zinc/59/88/40/164598840.db2.gz FGWKKFUSXSMPQV-UHFFFAOYSA-N 0 2 324.695 3.274 10 5 DGBELN O=C(CCc1ccc(F)cc1F)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166165279 164600948 /nfs/dbraw/zinc/60/09/48/164600948.db2.gz ZWLDDSFFLXZNKZ-UHFFFAOYSA-N 0 2 322.267 3.150 10 5 DGBELN CC(=O)c1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1C ZINC000355559196 266115711 /nfs/dbraw/zinc/11/57/11/266115711.db2.gz SRDREOLNETWDMO-UHFFFAOYSA-N 0 2 314.297 3.064 10 5 DGBELN CCC(C)(C)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000185464471 282034349 /nfs/dbraw/zinc/03/43/49/282034349.db2.gz VJSSVLCPUUJLDB-AWEZNQCLSA-N 0 2 306.362 3.341 10 5 DGBELN COc1cc(O)c2c(=O)c3c(C)cc(O)c(Cl)c3oc2c1 ZINC000006484337 560205898 /nfs/dbraw/zinc/20/58/98/560205898.db2.gz CCCPQTCGPQONAG-UHFFFAOYSA-N 0 2 306.701 3.328 10 5 biogenic,in-vitro DGBELN CN(Cc1ccc(Cl)cc1)C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000179388897 529985537 /nfs/dbraw/zinc/98/55/37/529985537.db2.gz JSMSTDJPBNLFQQ-UHFFFAOYSA-N 0 2 320.732 3.226 10 5 DGBELN Cc1ccc(C[C@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000166162234 432058930 /nfs/dbraw/zinc/05/89/30/432058930.db2.gz IBLWJTXSAKIDDO-LBPRGKRZSA-N 0 2 314.341 3.426 10 5 DGBELN CCOc1c(F)cccc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000089531338 283951417 /nfs/dbraw/zinc/95/14/17/283951417.db2.gz OSYRNCBIUYYRCI-UHFFFAOYSA-N 0 2 320.276 3.091 10 5 DGBELN C[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1cccc(Cl)c1 ZINC000017908742 182087612 /nfs/dbraw/zinc/08/76/12/182087612.db2.gz GNOQIKWKSWDVAF-VIFPVBQESA-N 0 2 320.732 3.445 10 5 DGBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCC[C@@]2(CC=CCC2)C1 ZINC000179499587 304504195 /nfs/dbraw/zinc/50/41/95/304504195.db2.gz DIGLNKCQOJLNJB-KRWDZBQOSA-N 0 2 316.357 3.263 10 5 DGBELN COc1cc(C)cc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c1C ZINC000436822595 434123980 /nfs/dbraw/zinc/12/39/80/434123980.db2.gz PTZBQOOQGDCTOT-UHFFFAOYSA-N 0 2 316.313 3.178 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1nccc2ccccc21 ZINC000183909826 323349725 /nfs/dbraw/zinc/34/97/25/323349725.db2.gz HMLOYAGPTFGDIE-UHFFFAOYSA-N 0 2 309.281 3.101 10 5 DGBELN Cc1cc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c2ccccc2n1 ZINC000183899939 323350130 /nfs/dbraw/zinc/35/01/30/323350130.db2.gz WLOHNZFEVNHHPZ-UHFFFAOYSA-N 0 2 323.308 3.409 10 5 DGBELN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000183905455 323350153 /nfs/dbraw/zinc/35/01/53/323350153.db2.gz DHJJDOJQXTURIG-UHFFFAOYSA-N 0 2 316.357 3.455 10 5 DGBELN CC[C@@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000183914747 323350192 /nfs/dbraw/zinc/35/01/92/323350192.db2.gz LAPOXSBZRIYVFC-CYBMUJFWSA-N 0 2 300.314 3.433 10 5 DGBELN CCSc1cc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)ccn1 ZINC000183897043 529236070 /nfs/dbraw/zinc/23/60/70/529236070.db2.gz AZPSVMKBWDXUAF-UHFFFAOYSA-N 0 2 319.342 3.060 10 5 DGBELN