smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(-n2nc([N+](=O)[O-])c([N-]c3ccc(C)c(C)c3)[n+]2[O-])c1 ZINC000004821931 452819534 /nfs/dbraw/zinc/81/95/34/452819534.db2.gz BYVRSEXWZQQFSC-UHFFFAOYSA-N -1 0 339.355 3.083 40 5 EGBBRM CCOc1ccc(-c2cn3c(C)c(C(=O)[O-])sc3n2)cc1[N+](=O)[O-] ZINC000095095774 1424786785 /nfs/dbraw/zinc/78/67/85/1424786785.db2.gz MWDROJCUWMKBLZ-UHFFFAOYSA-N -1 0 347.352 3.376 40 5 EGBBRM Cc1ccc([N+](=O)[O-])cc1N1N=C(C(=O)[O-])C[C@@H]1c1ccccc1 ZINC000071979056 1424786902 /nfs/dbraw/zinc/78/69/02/1424786902.db2.gz MAOPZQZKQRIBEP-MRXNPFEDSA-N -1 0 325.324 3.295 40 5 EGBBRM Cc1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cccc1C(=O)[O-] ZINC000020145193 1424787021 /nfs/dbraw/zinc/78/70/21/1424787021.db2.gz CXASYHLPMGVPDJ-CMDGGOBGSA-N -1 0 326.308 3.253 40 5 EGBBRM COc1cc(-c2nc(=O)c3c(C)c(C)sc3[nH]2)cc([N+](=O)[O-])c1[O-] ZINC000408735436 1424786892 /nfs/dbraw/zinc/78/68/92/1424786892.db2.gz RVIPFDOBSDZQOU-UHFFFAOYSA-N -1 0 347.352 3.303 40 5 EGBBRM CC1(C)O[P@@](=O)([O-])C=C1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001642299 1424786708 /nfs/dbraw/zinc/78/67/08/1424786708.db2.gz HNXFEYLFPPBENV-UHFFFAOYSA-N -1 0 346.257 3.431 40 5 EGBBRM CCCc1nc(SC(=Cc2ccc(C)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1 ZINC000213387872 1424786762 /nfs/dbraw/zinc/78/67/62/1424786762.db2.gz PRLFJIFUUZUXBG-XYOKQWHBSA-N -1 0 348.384 3.192 40 5 EGBBRM CCOc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2C)cc1[N+](=O)[O-] ZINC000013391342 1424786824 /nfs/dbraw/zinc/78/68/24/1424786824.db2.gz IHUURRMQAOLVBZ-UHFFFAOYSA-N -1 0 344.323 3.252 40 5 EGBBRM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cn2)c1 ZINC000035101564 1424787085 /nfs/dbraw/zinc/78/70/85/1424787085.db2.gz ISMKPPVXZCXCOL-UHFFFAOYSA-N -1 0 348.167 3.097 40 5 EGBBRM CC[C@@H](C)Oc1ccccc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000409311332 1424786832 /nfs/dbraw/zinc/78/68/32/1424786832.db2.gz FXRVKRXQAZQENL-HSTULFTRSA-N -1 0 331.328 3.144 40 5 EGBBRM O=C([O-])c1ccccc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005771100 452901612 /nfs/dbraw/zinc/90/16/12/452901612.db2.gz POSPNYFWYQMNRH-UHFFFAOYSA-N -1 0 332.337 3.024 40 5 EGBBRM C[C@@H](Sc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])C(=O)[O-] ZINC000006416208 1424786659 /nfs/dbraw/zinc/78/66/59/1424786659.db2.gz WTECGLBVNXMIRT-SNVBAGLBSA-N -1 0 331.349 3.391 40 5 EGBBRM Cc1ccc([N+](=O)[O-])cc1N1N=C(C(=O)[O-])C[C@H]1c1ccccc1 ZINC000071979055 1424786769 /nfs/dbraw/zinc/78/67/69/1424786769.db2.gz MAOPZQZKQRIBEP-INIZCTEOSA-N -1 0 325.324 3.295 40 5 EGBBRM O=C([O-])Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000013439629 1424786975 /nfs/dbraw/zinc/78/69/75/1424786975.db2.gz XBAMMLCBSCMHMZ-UHFFFAOYSA-N -1 0 334.715 3.128 40 5 EGBBRM CC(C)Oc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003184342 452748427 /nfs/dbraw/zinc/74/84/27/452748427.db2.gz XAVCKVJHIBMXLK-UHFFFAOYSA-N -1 0 336.369 3.183 40 5 EGBBRM Cc1ccc(-n2c3ccccc3cc3c(=O)[n-]c(=O)nc2-3)cc1Cl ZINC000005387280 1424786723 /nfs/dbraw/zinc/78/67/23/1424786723.db2.gz IXHCLEPCHDCVDJ-UHFFFAOYSA-N -1 0 337.766 3.141 40 5 EGBBRM C[C@H](c1ccccc1)[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000004952665 210338308 /nfs/dbraw/zinc/33/83/08/210338308.db2.gz DKVFHLODKHAMFQ-MLGOLLRUSA-N -1 0 342.351 3.428 40 5 EGBBRM O=C(Oc1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000001704548 1424787582 /nfs/dbraw/zinc/78/75/82/1424787582.db2.gz FTNNAMHFVHLJNY-UHFFFAOYSA-N -1 0 338.113 3.282 40 5 EGBBRM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(-c2cnco2)cc1 ZINC000119774535 221397452 /nfs/dbraw/zinc/39/74/52/221397452.db2.gz UUPBAKUYLJZBLA-UHFFFAOYSA-N -1 0 345.336 3.051 40 5 EGBBRM Cc1ccc(S(=O)(=O)[N-]c2ccc3ncccc3c2[N+](=O)[O-])cc1 ZINC000004809117 1424787565 /nfs/dbraw/zinc/78/75/65/1424787565.db2.gz FGDLLGSQXQMHQB-UHFFFAOYSA-N -1 0 343.364 3.252 40 5 EGBBRM C[C@H](c1ccccc1)[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000004952672 210338004 /nfs/dbraw/zinc/33/80/04/210338004.db2.gz DKVFHLODKHAMFQ-WBMJQRKESA-N -1 0 342.351 3.428 40 5 EGBBRM CC[C@@](C)(NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)c1nc(C)cs1 ZINC000097237029 323215769 /nfs/dbraw/zinc/21/57/69/323215769.db2.gz BQSGPDOYYKQVAK-OAHLLOKOSA-N -1 0 335.385 3.121 40 5 EGBBRM C[C@@H](Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000006416206 1424787594 /nfs/dbraw/zinc/78/75/94/1424787594.db2.gz UWTHKPXJZVQKOG-SCSAIBSYSA-N -1 0 340.235 3.087 40 5 EGBBRM CCc1nc(C)c([C@@H](C)N(C)C(=O)c2cccc([N+](=O)[O-])c2[O-])s1 ZINC000096481517 454364705 /nfs/dbraw/zinc/36/47/05/454364705.db2.gz CLYDTSSSLFUOFZ-SNVBAGLBSA-N -1 0 349.412 3.461 40 5 EGBBRM Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1cccc2cccnc21 ZINC000005925077 1424787643 /nfs/dbraw/zinc/78/76/43/1424787643.db2.gz AXZXVGQUEGJYJG-UHFFFAOYSA-N -1 0 343.364 3.252 40 5 EGBBRM Cc1cccc(-n2c3cc(Cl)ccc3cc3c(=O)[n-]c(=O)nc2-3)c1 ZINC000041077926 1424787677 /nfs/dbraw/zinc/78/76/77/1424787677.db2.gz ZUKWNUZAYJDPNJ-UHFFFAOYSA-N -1 0 337.766 3.141 40 5 EGBBRM O=C([O-])c1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000409200873 1424787821 /nfs/dbraw/zinc/78/78/21/1424787821.db2.gz SPEUBKTWXJRGNT-UHFFFAOYSA-N -1 0 335.699 3.303 40 5 EGBBRM Cc1ccc(C)c(-c2n[n-]c(=NC(=O)c3ccc([N+](=O)[O-])o3)o2)c1 ZINC000004479490 1424788006 /nfs/dbraw/zinc/78/80/06/1424788006.db2.gz MSINRMULWAMKRF-UHFFFAOYSA-N -1 0 328.284 3.107 40 5 EGBBRM O=c1cc(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000104055408 1424787652 /nfs/dbraw/zinc/78/76/52/1424787652.db2.gz SPJYLHCBVRTOAZ-UHFFFAOYSA-N -1 0 326.268 3.061 40 5 EGBBRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C)ccc1C ZINC000007052316 1424788098 /nfs/dbraw/zinc/78/80/98/1424788098.db2.gz QZYKTHHDCJRJOD-UHFFFAOYSA-N -1 0 336.369 3.021 40 5 EGBBRM CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005631495 1424788113 /nfs/dbraw/zinc/78/81/13/1424788113.db2.gz LOWWJFPSSIHYMJ-XNISGKROSA-N -1 0 344.367 3.227 40 5 EGBBRM Cc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])c(C)c1 ZINC000037613829 1424787601 /nfs/dbraw/zinc/78/76/01/1424787601.db2.gz OTKNAJUWUYLGEC-UHFFFAOYSA-N -1 0 345.380 3.044 40 5 EGBBRM Cc1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c(Cl)c1 ZINC000007813860 453118865 /nfs/dbraw/zinc/11/88/65/453118865.db2.gz WZGRTCITCRLFPF-UHFFFAOYSA-N -1 0 342.760 3.063 40 5 EGBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(-c3ncco3)cc2)c1 ZINC000194654512 455868820 /nfs/dbraw/zinc/86/88/20/455868820.db2.gz GWVHSUXIUWOGFK-UHFFFAOYSA-N -1 0 345.336 3.051 40 5 EGBBRM O=C([O-])CCSc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000006927287 1424787637 /nfs/dbraw/zinc/78/76/37/1424787637.db2.gz WYCLJAMOKQSFBD-UHFFFAOYSA-N -1 0 331.349 3.393 40 5 EGBBRM CCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)c2ccccc21 ZINC000409109860 1424787662 /nfs/dbraw/zinc/78/76/62/1424787662.db2.gz MWMHDAWAOZAHTF-JYRVWZFOSA-N -1 0 340.335 3.216 40 5 EGBBRM O=C1c2ccccc2N[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N1C1CC1 ZINC000024034885 453722596 /nfs/dbraw/zinc/72/25/96/453722596.db2.gz MAICDEWBNFGIRB-INIZCTEOSA-N -1 0 325.324 3.029 40 5 EGBBRM O=C([O-])c1cn(-c2ccc([N+](=O)[O-])cc2Cl)nc1C(F)(F)F ZINC000575441660 1298000112 /nfs/dbraw/zinc/00/01/12/1298000112.db2.gz ZVLAUZLYNWDCFH-UHFFFAOYSA-N -1 0 335.625 3.151 40 5 EGBBRM O=C(Nc1cc(Cl)c([N+](=O)[O-])cc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000016401058 1424787810 /nfs/dbraw/zinc/78/78/10/1424787810.db2.gz SRTMAPYBLGFGIL-UHFFFAOYSA-N -1 0 337.675 3.114 40 5 EGBBRM O=C([O-])c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1 ZINC000004277445 304217716 /nfs/dbraw/zinc/21/77/16/304217716.db2.gz SKTHCPBVBGSUEW-UHFFFAOYSA-N -1 0 333.388 3.274 40 5 EGBBRM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000004297019 301647353 /nfs/dbraw/zinc/64/73/53/301647353.db2.gz MXXPWINGAQUGIS-UHFFFAOYSA-N -1 0 326.761 3.357 40 5 EGBBRM O=C1C=CC(=[N+]([O-])[O-])C=C1CO[S@@](=O)c1ccc(Cl)cc1 ZINC000255189412 1424787772 /nfs/dbraw/zinc/78/77/72/1424787772.db2.gz PROFPJZDRIMAKK-OAQYLSRUSA-N -1 0 327.745 3.193 40 5 EGBBRM Cc1cc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)[O-])cc1C ZINC000001740187 1424787793 /nfs/dbraw/zinc/78/77/93/1424787793.db2.gz AWDKSENUSLCVTO-UHFFFAOYSA-N -1 0 328.324 3.471 40 5 EGBBRM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc([N+](=O)[O-])c1O ZINC000033909200 1424787731 /nfs/dbraw/zinc/78/77/31/1424787731.db2.gz NFZYLQTVDPDFAD-UITAMQMPSA-N -1 0 326.355 3.028 40 5 EGBBRM O=C([O-])c1ccccc1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000004713591 304267373 /nfs/dbraw/zinc/26/73/73/304267373.db2.gz NYQXEQMZAAOQLU-UHFFFAOYSA-N -1 0 343.320 3.155 40 5 EGBBRM O=C([O-])c1cc(OCc2c(F)cccc2Cl)cc([N+](=O)[O-])c1O ZINC000216932626 1424788039 /nfs/dbraw/zinc/78/80/39/1424788039.db2.gz KAKDOQJOOHXJSS-UHFFFAOYSA-N -1 0 341.678 3.370 40 5 EGBBRM Cc1cccc(-n2nc([N+](=O)[O-])c([N-]c3cc(C)cc(C)c3)[n+]2[O-])c1 ZINC000004821933 210287857 /nfs/dbraw/zinc/28/78/57/210287857.db2.gz MXPCOPZERMZZCG-UHFFFAOYSA-N -1 0 339.355 3.083 40 5 EGBBRM CCc1nc(C)c([C@H](C)N(C)C(=O)c2cccc([N+](=O)[O-])c2[O-])s1 ZINC000096481520 454365249 /nfs/dbraw/zinc/36/52/49/454365249.db2.gz CLYDTSSSLFUOFZ-JTQLQIEISA-N -1 0 349.412 3.461 40 5 EGBBRM CC(C)Oc1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000074928178 1424787983 /nfs/dbraw/zinc/78/79/83/1424787983.db2.gz IREGUPOSKKXRMZ-UHFFFAOYSA-N -1 0 336.369 3.183 40 5 EGBBRM C[C@H](Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000006408752 1424788017 /nfs/dbraw/zinc/78/80/17/1424788017.db2.gz UWTHKPXJZVQKOG-BYPYZUCNSA-N -1 0 340.235 3.087 40 5 EGBBRM O=C(NCCCc1c[nH]c2ccccc12)c1cccc([O-])c1[N+](=O)[O-] ZINC000390834273 324284374 /nfs/dbraw/zinc/28/43/74/324284374.db2.gz VNXNMGRAYKEBNR-UHFFFAOYSA-N -1 0 339.351 3.144 40 5 EGBBRM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)nc2)ccc1Cl ZINC000006328252 452935520 /nfs/dbraw/zinc/93/55/20/452935520.db2.gz IHWSHMFCJBGMIW-UHFFFAOYSA-N -1 0 348.167 3.097 40 5 EGBBRM O=C1c2ccccc2N[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)N1C1CC1 ZINC000024034883 453722593 /nfs/dbraw/zinc/72/25/93/453722593.db2.gz MAICDEWBNFGIRB-MRXNPFEDSA-N -1 0 325.324 3.029 40 5 EGBBRM COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc(OC)c1OC ZINC000196420384 1424787757 /nfs/dbraw/zinc/78/77/57/1424787757.db2.gz LAYCSUCRZBVWPJ-UHFFFAOYSA-N -1 0 348.311 3.062 40 5 EGBBRM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CC[C@H](c2ccc(F)cc2)C1 ZINC000095427154 304553728 /nfs/dbraw/zinc/55/37/28/304553728.db2.gz ODUSLRJOPHODOQ-LBPRGKRZSA-N -1 0 330.315 3.069 40 5 EGBBRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000005670897 1424787743 /nfs/dbraw/zinc/78/77/43/1424787743.db2.gz YKGGWAAQCKQSAD-NXEZZACHSA-N -1 0 326.736 3.078 40 5 EGBBRM Cc1cc([N+](=O)[O-])ccc1N1N=C(C(=O)[O-])C[C@@H]1c1ccccc1 ZINC000071979162 1424787840 /nfs/dbraw/zinc/78/78/40/1424787840.db2.gz NLJQRSGZTSSBDE-MRXNPFEDSA-N -1 0 325.324 3.295 40 5 EGBBRM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cn2)cc([N+](=O)[O-])c1C ZINC000041095731 453956256 /nfs/dbraw/zinc/95/62/56/453956256.db2.gz ZORCLTRQPYRLKI-UHFFFAOYSA-N -1 0 341.776 3.061 40 5 EGBBRM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C ZINC000223254286 1424787782 /nfs/dbraw/zinc/78/77/82/1424787782.db2.gz XEPFVLXNADUTGT-UHFFFAOYSA-N -1 0 336.369 3.021 40 5 EGBBRM O=C([O-])c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000020137238 1424787869 /nfs/dbraw/zinc/78/78/69/1424787869.db2.gz ZWJGFYIXXBYHTK-UHFFFAOYSA-N -1 0 334.715 3.128 40 5 EGBBRM O=C([O-])c1ccc(Cl)c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000013167730 1424787908 /nfs/dbraw/zinc/78/79/08/1424787908.db2.gz GFGPLQDLROHDMI-UHFFFAOYSA-N -1 0 334.715 3.128 40 5 EGBBRM CC[C@](C)(NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)c1nc(C)cs1 ZINC000097237028 323215123 /nfs/dbraw/zinc/21/51/23/323215123.db2.gz BQSGPDOYYKQVAK-HNNXBMFYSA-N -1 0 335.385 3.121 40 5 EGBBRM COc1ccc(/C=C/C(=O)[O-])cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000011861188 1424787704 /nfs/dbraw/zinc/78/77/04/1424787704.db2.gz BDUPBHZASLWQDL-WEVVVXLNSA-N -1 0 329.308 3.280 40 5 EGBBRM Cc1c(Cl)c([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000004742615 1424788062 /nfs/dbraw/zinc/78/80/62/1424788062.db2.gz GPZVOIQOWJGZNX-UHFFFAOYSA-N -1 0 326.761 3.357 40 5 EGBBRM O=C(Nc1ccc(F)cc1OCC1CC1)c1cccc([O-])c1[N+](=O)[O-] ZINC000252479788 455806963 /nfs/dbraw/zinc/80/69/63/455806963.db2.gz BMVQFSQZFKZMOA-UHFFFAOYSA-N -1 0 346.314 3.481 40 5 EGBBRM CCOc1cc(CNc2cccc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1[O-] ZINC000408557879 1424787535 /nfs/dbraw/zinc/78/75/35/1424787535.db2.gz QJIKENOADVCXHS-UHFFFAOYSA-N -1 0 333.300 3.219 40 5 EGBBRM CCCN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O ZINC000409221118 1424787725 /nfs/dbraw/zinc/78/77/25/1424787725.db2.gz LCXYUGVAMKQBBS-BJMVGYQFSA-N -1 0 342.760 3.400 40 5 EGBBRM CC[C@H](C)Oc1ccccc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000409311334 1424787863 /nfs/dbraw/zinc/78/78/63/1424787863.db2.gz FXRVKRXQAZQENL-QROTZFDESA-N -1 0 331.328 3.144 40 5 EGBBRM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000005670895 1424787887 /nfs/dbraw/zinc/78/78/87/1424787887.db2.gz YKGGWAAQCKQSAD-ZJUUUORDSA-N -1 0 326.736 3.078 40 5 EGBBRM Cc1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])c(Cl)c1 ZINC000004971277 210343461 /nfs/dbraw/zinc/34/34/61/210343461.db2.gz ILCJOOHNDDIRMO-UHFFFAOYSA-N -1 0 345.746 3.119 40 5 EGBBRM Cc1c(C(=O)[O-])sc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)nn12 ZINC000224971813 1424787691 /nfs/dbraw/zinc/78/76/91/1424787691.db2.gz UYXKIGMMJIHZGS-UHFFFAOYSA-N -1 0 338.732 3.026 40 5 EGBBRM O=C(Nc1ccccc1Br)c1cccc([N+](=O)[O-])c1[O-] ZINC000001574108 1424788024 /nfs/dbraw/zinc/78/80/24/1424788024.db2.gz JXBWRDYVZDBUIU-UHFFFAOYSA-N -1 0 337.129 3.315 40 5 EGBBRM Cc1cc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)[O-])c(C)c1 ZINC000005003095 1424787558 /nfs/dbraw/zinc/78/75/58/1424787558.db2.gz LMXMSVIKVMNCND-UHFFFAOYSA-N -1 0 328.324 3.471 40 5 EGBBRM O=C([O-])c1ccccc1SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016449389 1424787576 /nfs/dbraw/zinc/78/75/76/1424787576.db2.gz DVCILXCHLMLVFD-UHFFFAOYSA-N -1 0 334.309 3.494 40 5 EGBBRM CSc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000007363465 1424787764 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EGBBRM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000004297020 295163840 /nfs/dbraw/zinc/16/38/40/295163840.db2.gz KHFUSDZQRIJATO-UHFFFAOYSA-N -1 0 342.760 3.058 40 5 EGBBRM Cc1ccc([N-]S(=O)(=O)c2cccc3cccnc32)c([N+](=O)[O-])c1 ZINC000005925289 1424788445 /nfs/dbraw/zinc/78/84/45/1424788445.db2.gz GZECGNLRSVSBLV-UHFFFAOYSA-N -1 0 343.364 3.252 40 5 EGBBRM C[C@@H]1CCc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000004958329 1424788511 /nfs/dbraw/zinc/78/85/11/1424788511.db2.gz SDONTPSJWBVCHK-LLVKDONJSA-N -1 0 340.335 3.275 40 5 EGBBRM Cc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])cc1C ZINC000014257532 1424788638 /nfs/dbraw/zinc/78/86/38/1424788638.db2.gz UKIIDYNUBSLDGL-UHFFFAOYSA-N -1 0 345.380 3.044 40 5 EGBBRM Cc1c(C(=O)[O-])c2ccccc2n1C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000216951752 1424788830 /nfs/dbraw/zinc/78/88/30/1424788830.db2.gz WSALKXCPDPKZJE-UHFFFAOYSA-N -1 0 338.319 3.439 40 5 EGBBRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1[N+](=O)[O-] ZINC000022259019 1424788871 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YKGGWAAQCKQSAD-UWVGGRQHSA-N -1 0 326.736 3.078 40 5 EGBBRM Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000101983945 1424788452 /nfs/dbraw/zinc/78/84/52/1424788452.db2.gz OHXWYYZGSRKRHA-UHFFFAOYSA-N -1 0 349.350 3.262 40 5 EGBBRM O=C([O-])c1ccc(N2C(=O)CS[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005570065 1424788599 /nfs/dbraw/zinc/78/85/99/1424788599.db2.gz LXWNSHRBDHBERJ-OAHLLOKOSA-N -1 0 344.348 3.072 40 5 EGBBRM CC(C)=C1[C@@H]2C=C[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004534896 1424788727 /nfs/dbraw/zinc/78/87/27/1424788727.db2.gz TULKNTHVXVUXLU-XNISGKROSA-N -1 0 342.351 3.003 40 5 EGBBRM CCN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O ZINC000409067577 1424788569 /nfs/dbraw/zinc/78/85/69/1424788569.db2.gz FMUUWIWJEJONRB-RUDMXATFSA-N -1 0 328.733 3.010 40 5 EGBBRM CC(C)COc1ccccc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000408600033 1424788840 /nfs/dbraw/zinc/78/88/40/1424788840.db2.gz ROTOMFKCQOTLTO-BQYQJAHWSA-N -1 0 331.328 3.001 40 5 EGBBRM Cc1c(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])cnn1C(C)C ZINC000097375871 323215374 /nfs/dbraw/zinc/21/53/74/323215374.db2.gz GNDUUZDDDTVJFH-UHFFFAOYSA-N -1 0 338.751 3.292 40 5 EGBBRM CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)[O-])cc1 ZINC000001739168 1424788466 /nfs/dbraw/zinc/78/84/66/1424788466.db2.gz DPAXLLRHRFBFGE-UHFFFAOYSA-N -1 0 332.337 3.267 40 5 EGBBRM O=C([O-])CCSc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000006925585 1424788527 /nfs/dbraw/zinc/78/85/27/1424788527.db2.gz GMWPFWBZLMSTKT-UHFFFAOYSA-N -1 0 340.235 3.089 40 5 EGBBRM O=C([O-])c1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nc1C(F)(F)F ZINC000575441588 1297999999 /nfs/dbraw/zinc/99/99/99/1297999999.db2.gz FPOALDKOCLUVPM-UHFFFAOYSA-N -1 0 335.625 3.151 40 5 EGBBRM O=C([O-])c1ccc(N2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005570105 1424788472 /nfs/dbraw/zinc/78/84/72/1424788472.db2.gz LXWNSHRBDHBERJ-HNNXBMFYSA-N -1 0 344.348 3.072 40 5 EGBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000005681319 1424788558 /nfs/dbraw/zinc/78/85/58/1424788558.db2.gz GOBYSKOBQXCPLQ-UHFFFAOYSA-N -1 0 336.369 3.021 40 5 EGBBRM Cc1ccc(S(=O)(=O)[N-]c2ccc3ncsc3c2[N+](=O)[O-])cc1 ZINC000005007917 1424788715 /nfs/dbraw/zinc/78/87/15/1424788715.db2.gz HVMGIRGLHQOERE-UHFFFAOYSA-N -1 0 349.393 3.314 40 5 EGBBRM Cc1cccc(-n2nc([N+](=O)[O-])c([N-]c3cccc(Cl)c3)[n+]2[O-])c1 ZINC000004922563 210324015 /nfs/dbraw/zinc/32/40/15/210324015.db2.gz IAQRWCDNKQROSH-UHFFFAOYSA-N -1 0 345.746 3.119 40 5 EGBBRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[C@H]2C(=O)[O-] ZINC000005631504 1424788505 /nfs/dbraw/zinc/78/85/05/1424788505.db2.gz LOWWJFPSSIHYMJ-CLWVCHIJSA-N -1 0 344.367 3.227 40 5 EGBBRM Cc1cc([N+](=O)[O-])ccc1N1N=C(C(=O)[O-])C[C@H]1c1ccccc1 ZINC000071979161 1424788740 /nfs/dbraw/zinc/78/87/40/1424788740.db2.gz NLJQRSGZTSSBDE-INIZCTEOSA-N -1 0 325.324 3.295 40 5 EGBBRM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cn2)ccc1Cl ZINC000037326224 1424789547 /nfs/dbraw/zinc/78/95/47/1424789547.db2.gz IDRZVHUDSXEBLE-UHFFFAOYSA-N -1 0 348.167 3.097 40 5 EGBBRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000005670900 1424789389 /nfs/dbraw/zinc/78/93/89/1424789389.db2.gz YKGGWAAQCKQSAD-VHSXEESVSA-N -1 0 326.736 3.078 40 5 EGBBRM CC(C)Oc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000078544090 1424789669 /nfs/dbraw/zinc/78/96/69/1424789669.db2.gz JVLCFUXPODUCDC-UHFFFAOYSA-N -1 0 336.369 3.183 40 5 EGBBRM CC(C)c1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1 ZINC000004902241 280609916 /nfs/dbraw/zinc/60/99/16/280609916.db2.gz LARHYJSPGMMGPJ-UHFFFAOYSA-N -1 0 339.355 3.281 40 5 EGBBRM CC(C)Oc1cccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000352712736 1424789242 /nfs/dbraw/zinc/78/92/42/1424789242.db2.gz FKEOZCSAQARZII-UHFFFAOYSA-N -1 0 336.369 3.183 40 5 EGBBRM O=C([O-])CCCC(=O)Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008433947 1424789579 /nfs/dbraw/zinc/78/95/79/1424789579.db2.gz NNPSWJVHSAPPKH-UHFFFAOYSA-N -1 0 328.324 3.455 40 5 EGBBRM CC(C)Oc1ccc(NC(=O)c2cccc([O-])c2[N+](=O)[O-])c(F)c1 ZINC000242389277 535014443 /nfs/dbraw/zinc/01/44/43/535014443.db2.gz ZVUVKKASSICEJK-UHFFFAOYSA-N -1 0 334.303 3.479 40 5 EGBBRM C[C@H](Sc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])C(=O)[O-] ZINC000006408753 1424789194 /nfs/dbraw/zinc/78/91/94/1424789194.db2.gz WTECGLBVNXMIRT-JTQLQIEISA-N -1 0 331.349 3.391 40 5 EGBBRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000017071817 1424789395 /nfs/dbraw/zinc/78/93/95/1424789395.db2.gz LOWWJFPSSIHYMJ-SJXGUFTOSA-N -1 0 344.367 3.227 40 5 EGBBRM CC(C)Oc1cccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000357226216 1424789174 /nfs/dbraw/zinc/78/91/74/1424789174.db2.gz DKSGYXSHNDMRGR-UHFFFAOYSA-N -1 0 336.369 3.183 40 5 EGBBRM CN1C(=O)S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3[O-])o2)C1=O ZINC000408821624 1424789187 /nfs/dbraw/zinc/78/91/87/1424789187.db2.gz JMGQMPIXZGGNRL-QPEQYQDCSA-N -1 0 346.320 3.227 40 5 EGBBRM CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000408540983 1424789368 /nfs/dbraw/zinc/78/93/68/1424789368.db2.gz ALDZIEMBTRGNLC-SNAWJCMRSA-N -1 0 335.272 3.074 40 5 EGBBRM C[C@H]1CCc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000001621787 1424789473 /nfs/dbraw/zinc/78/94/73/1424789473.db2.gz SDONTPSJWBVCHK-NSHDSACASA-N -1 0 340.335 3.275 40 5 EGBBRM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001751230 1424789704 /nfs/dbraw/zinc/78/97/04/1424789704.db2.gz ASRAZQCEGBYVMR-UHFFFAOYSA-N -1 0 326.761 3.357 40 5 EGBBRM Cc1ccc([N-]S(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c(C)c1O ZINC000055616284 214334056 /nfs/dbraw/zinc/33/40/56/214334056.db2.gz FCNVZBFAKAQIIT-UHFFFAOYSA-N -1 0 336.369 3.026 40 5 EGBBRM Cc1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1Cl ZINC000004971275 210343258 /nfs/dbraw/zinc/34/32/58/210343258.db2.gz GOLNWQJAUMVADN-UHFFFAOYSA-N -1 0 345.746 3.119 40 5 EGBBRM O=C(NCC1(Sc2ccccc2)CC1)c1cccc([O-])c1[N+](=O)[O-] ZINC000390834289 324284163 /nfs/dbraw/zinc/28/41/63/324284163.db2.gz VUQYBXDMWCZPAL-UHFFFAOYSA-N -1 0 344.392 3.355 40 5 EGBBRM O=C([O-])c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000001745655 1424789484 /nfs/dbraw/zinc/78/94/84/1424789484.db2.gz NGUZFQKPYOIDPR-UHFFFAOYSA-N -1 0 337.715 3.404 40 5 EGBBRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1 ZINC000022259023 1424789279 /nfs/dbraw/zinc/78/92/79/1424789279.db2.gz HMOMULICUFQTQU-UHFFFAOYSA-N -1 0 342.760 3.058 40 5 EGBBRM