smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005327874 552497100 /nfs/dbraw/zinc/49/71/00/552497100.db2.gz BEUSXTJFSNEHDV-CITFOPHVSA-N -1 0 541.391 3.067 40 5 KGBBRM C[C@@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005327875 552497182 /nfs/dbraw/zinc/49/71/82/552497182.db2.gz BEUSXTJFSNEHDV-MJQACMKBSA-N -1 0 541.391 3.067 40 5 KGBBRM C[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005327877 552497083 /nfs/dbraw/zinc/49/70/83/552497083.db2.gz BEUSXTJFSNEHDV-QXNHNSEWSA-N -1 0 541.391 3.067 40 5 KGBBRM C[C@@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005327879 552497224 /nfs/dbraw/zinc/49/72/24/552497224.db2.gz BEUSXTJFSNEHDV-HQKIHSOMSA-N -1 0 541.391 3.067 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000006601895 552606322 /nfs/dbraw/zinc/60/63/22/552606322.db2.gz IKMWZLMJERWZBA-RWTNITNYSA-N -1 0 583.619 3.218 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000006601905 552606297 /nfs/dbraw/zinc/60/62/97/552606297.db2.gz IKMWZLMJERWZBA-MFUBYVTQSA-N -1 0 583.619 3.218 40 5 KGBBRM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000009360596 553248674 /nfs/dbraw/zinc/24/86/74/553248674.db2.gz WDNXYEDIYPHMHU-VABKMULXSA-N -1 0 519.466 3.361 40 5 KGBBRM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000013751886 553488064 /nfs/dbraw/zinc/48/80/64/553488064.db2.gz KYEKUJPSDLTDEW-FUDKSRODSA-N -1 0 519.466 3.361 40 5 KGBBRM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000013806396 553491779 /nfs/dbraw/zinc/49/17/79/553491779.db2.gz WDNXYEDIYPHMHU-VJBWXMMDSA-N -1 0 519.466 3.361 40 5 KGBBRM COc1ccc(N(CC(=O)Nc2ccccc2C(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000016215541 553556874 /nfs/dbraw/zinc/55/68/74/553556874.db2.gz YNLMVFBUGWFCSP-UHFFFAOYSA-N -1 0 515.500 3.144 40 5 KGBBRM COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000016227704 553557478 /nfs/dbraw/zinc/55/74/78/553557478.db2.gz ZETLDKUHVZTZHC-UHFFFAOYSA-N -1 0 501.258 3.033 40 5 KGBBRM Cc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2N(CCO)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000016310453 553559772 /nfs/dbraw/zinc/55/97/72/553559772.db2.gz VLSFOHOZJYNURT-UHFFFAOYSA-N -1 0 505.574 3.200 40 5 KGBBRM CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)[C@@H]2C1 ZINC000016956838 553585165 /nfs/dbraw/zinc/58/51/65/553585165.db2.gz HCHDLSARMLLYRF-MLUNNPJHSA-N -1 0 522.514 3.417 40 5 KGBBRM COC(=O)C(=C([O-])C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1nc2cc(C)c(C)cc2[nH]c1=O ZINC000016957894 553585436 /nfs/dbraw/zinc/58/54/36/553585436.db2.gz HDRHMMVVMTWOGA-OAHLLOKOSA-N -1 0 507.286 3.219 40 5 KGBBRM COC(=O)C(=C([O-])C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1nc2cc(C)c(C)cc2[nH]c1=O ZINC000017213201 553590686 /nfs/dbraw/zinc/59/06/86/553590686.db2.gz HDRHMMVVMTWOGA-HNNXBMFYSA-N -1 0 507.286 3.219 40 5 KGBBRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000030848785 553857644 /nfs/dbraw/zinc/85/76/44/553857644.db2.gz RTNBGQBUFJJATE-UHFFFAOYSA-N -1 0 507.546 3.355 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000043769658 554299994 /nfs/dbraw/zinc/29/99/94/554299994.db2.gz RPYGRNORFIQTQK-FGGAIWKESA-N -1 0 523.567 3.201 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000043769659 554300009 /nfs/dbraw/zinc/30/00/09/554300009.db2.gz RPYGRNORFIQTQK-VOSMRYOYSA-N -1 0 523.567 3.201 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000059418514 554394596 /nfs/dbraw/zinc/39/45/96/554394596.db2.gz NKKSGHZQWXGYIH-JAORQVBISA-N -1 0 511.581 3.134 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000059418515 554394649 /nfs/dbraw/zinc/39/46/49/554394649.db2.gz NKKSGHZQWXGYIH-JCAJYURWSA-N -1 0 511.581 3.134 40 5 KGBBRM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000096787034 553757221 /nfs/dbraw/zinc/75/72/21/553757221.db2.gz KYEKUJPSDLTDEW-GIWBLDEGSA-N -1 0 519.466 3.361 40 5 KGBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000098045960 554134645 /nfs/dbraw/zinc/13/46/45/554134645.db2.gz WZMALAQTTWYBPH-HVCNVCAESA-N -1 0 523.509 3.266 40 5 KGBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000098045961 554134652 /nfs/dbraw/zinc/13/46/52/554134652.db2.gz WZMALAQTTWYBPH-VJTSUQJLSA-N -1 0 523.509 3.266 40 5 KGBBRM CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000100008754 554180317 /nfs/dbraw/zinc/18/03/17/554180317.db2.gz AKGBCDHBVHVNFH-UHFFFAOYSA-N -1 0 515.285 3.423 40 5 KGBBRM COc1cc([N-]S(=O)(=O)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])c5c([N+](=O)[O-])ccc(c45)C3=O)cc2)nc(OC)n1 ZINC000101140263 554652918 /nfs/dbraw/zinc/65/29/18/554652918.db2.gz SLXKICCAPBDZTO-UHFFFAOYSA-N -1 0 580.491 3.065 40 5 KGBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000101995484 554865094 /nfs/dbraw/zinc/86/50/94/554865094.db2.gz WZMALAQTTWYBPH-ZKMPZPQNSA-N -1 0 523.509 3.266 40 5 KGBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000101995487 554865106 /nfs/dbraw/zinc/86/51/06/554865106.db2.gz WZMALAQTTWYBPH-PZUNEJSGSA-N -1 0 523.509 3.266 40 5 KGBBRM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102725733 555021509 /nfs/dbraw/zinc/02/15/09/555021509.db2.gz KYEKUJPSDLTDEW-QNWVGRARSA-N -1 0 519.466 3.361 40 5 KGBBRM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102725739 555021515 /nfs/dbraw/zinc/02/15/15/555021515.db2.gz KYEKUJPSDLTDEW-FUPPJEDESA-N -1 0 519.466 3.361 40 5 KGBBRM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102762986 193921423 /nfs/dbraw/zinc/92/14/23/193921423.db2.gz WDNXYEDIYPHMHU-XPWALMASSA-N -1 0 519.466 3.361 40 5 KGBBRM CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000102773809 555062455 /nfs/dbraw/zinc/06/24/55/555062455.db2.gz ITSVQLVGGODNFB-OQZVDQBGSA-N -1 0 526.933 3.222 40 5 KGBBRM C[C@H]1O[C@@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)[C@H]12 ZINC000102779191 555065142 /nfs/dbraw/zinc/06/51/42/555065142.db2.gz UKAOQJRIRRTVIA-UCSKIROJSA-N -1 0 529.347 3.165 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000103629244 555458863 /nfs/dbraw/zinc/45/88/63/555458863.db2.gz VFSFZUMFCVGAAB-JZRHZWBPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000103629252 555458848 /nfs/dbraw/zinc/45/88/48/555458848.db2.gz VFSFZUMFCVGAAB-LIHBCPLWSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000103784676 1060059640 /nfs/dbraw/zinc/05/96/40/1060059640.db2.gz LFOXEPJHZSXABK-RPXHZFJKSA-N -1 0 609.373 3.156 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000103784680 1060059782 /nfs/dbraw/zinc/05/97/82/1060059782.db2.gz LFOXEPJHZSXABK-DMVFFGLYSA-N -1 0 609.373 3.156 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000103826988 555483047 /nfs/dbraw/zinc/48/30/47/555483047.db2.gz GCJIRZGRABJFOV-YOURIZNBSA-N -1 0 598.590 3.118 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000103826996 555483089 /nfs/dbraw/zinc/48/30/89/555483089.db2.gz GCJIRZGRABJFOV-GSOQPGDSSA-N -1 0 598.590 3.118 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])ccc3[O-])sc2=N1 ZINC000103827031 555482997 /nfs/dbraw/zinc/48/29/97/555482997.db2.gz CIHVURZKUPYFQD-MFUBYVTQSA-N -1 0 553.593 3.210 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])ccc3[O-])sc2=N1 ZINC000103827036 555483019 /nfs/dbraw/zinc/48/30/19/555483019.db2.gz CIHVURZKUPYFQD-RWTNITNYSA-N -1 0 553.593 3.210 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000103827391 571361988 /nfs/dbraw/zinc/36/19/88/571361988.db2.gz UADJGAVZKIICRA-MFUBYVTQSA-N -1 0 583.619 3.218 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000103827397 571361994 /nfs/dbraw/zinc/36/19/94/571361994.db2.gz UADJGAVZKIICRA-RWTNITNYSA-N -1 0 583.619 3.218 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3ccc([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000103827572 571362102 /nfs/dbraw/zinc/36/21/02/571362102.db2.gz DLGHCAUXYJGDFV-MFUBYVTQSA-N -1 0 553.593 3.210 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3ccc([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000103827575 571362049 /nfs/dbraw/zinc/36/20/49/571362049.db2.gz DLGHCAUXYJGDFV-RWTNITNYSA-N -1 0 553.593 3.210 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000103827803 571362077 /nfs/dbraw/zinc/36/20/77/571362077.db2.gz KDKFMZSTCALONR-JUTHHCEFSA-N -1 0 598.590 3.118 40 5 KGBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000103827805 571362053 /nfs/dbraw/zinc/36/20/53/571362053.db2.gz KDKFMZSTCALONR-VVOOWDFBSA-N -1 0 598.590 3.118 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000103862459 571367538 /nfs/dbraw/zinc/36/75/38/571367538.db2.gz QNYIXWHCQWUVMT-OBVMJLIASA-N -1 0 572.555 3.458 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000103862463 571367537 /nfs/dbraw/zinc/36/75/37/571367537.db2.gz QNYIXWHCQWUVMT-WNOSOOIWSA-N -1 0 572.555 3.458 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000103863093 571367747 /nfs/dbraw/zinc/36/77/47/571367747.db2.gz XCYYMENVLLKSAR-HVUZKSCUSA-N -1 0 572.555 3.458 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 ZINC000103863096 571367788 /nfs/dbraw/zinc/36/77/88/571367788.db2.gz XCYYMENVLLKSAR-VNSJDZJPSA-N -1 0 572.555 3.458 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000103863219 571367746 /nfs/dbraw/zinc/36/77/46/571367746.db2.gz IWUDWOOXNJGPHP-WDONWYDGSA-N -1 0 602.581 3.466 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000103863226 571367771 /nfs/dbraw/zinc/36/77/71/571367771.db2.gz IWUDWOOXNJGPHP-GLSAMTQTSA-N -1 0 602.581 3.466 40 5 KGBBRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000105306714 571394197 /nfs/dbraw/zinc/39/41/97/571394197.db2.gz WDGJWRLBXAIRQF-UHFFFAOYSA-N -1 0 527.632 3.136 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000105496887 571405173 /nfs/dbraw/zinc/40/51/73/571405173.db2.gz NFTNWGHDKHNHKU-WQLLJXGDSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000105496889 571405237 /nfs/dbraw/zinc/40/52/37/571405237.db2.gz NFTNWGHDKHNHKU-YOGOOIESSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000105496898 571405177 /nfs/dbraw/zinc/40/51/77/571405177.db2.gz BHOODZVWHSFZML-WQLLJXGDSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000105496901 571405183 /nfs/dbraw/zinc/40/51/83/571405183.db2.gz BHOODZVWHSFZML-YOGOOIESSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000105497430 571405552 /nfs/dbraw/zinc/40/55/52/571405552.db2.gz KYGIPKPEGRAXKP-WQLLJXGDSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000105497433 571405564 /nfs/dbraw/zinc/40/55/64/571405564.db2.gz KYGIPKPEGRAXKP-YOGOOIESSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000105497444 571405521 /nfs/dbraw/zinc/40/55/21/571405521.db2.gz APPLRHWSNOWONM-WQLLJXGDSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000105497447 571405508 /nfs/dbraw/zinc/40/55/08/571405508.db2.gz APPLRHWSNOWONM-YOGOOIESSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000105497879 571405659 /nfs/dbraw/zinc/40/56/59/571405659.db2.gz GJKIPVMFYLQYPD-BYHQVZLYSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000105497882 571405601 /nfs/dbraw/zinc/40/56/01/571405601.db2.gz GJKIPVMFYLQYPD-LYFUXTGPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000105497894 571405649 /nfs/dbraw/zinc/40/56/49/571405649.db2.gz LKMJRXVNZJUFAY-BYHQVZLYSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000105497897 571405636 /nfs/dbraw/zinc/40/56/36/571405636.db2.gz LKMJRXVNZJUFAY-LYFUXTGPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000105498425 571405884 /nfs/dbraw/zinc/40/58/84/571405884.db2.gz RAMUWRJUNQELSE-ZMUHTPIZSA-N -1 0 529.958 3.074 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000105498429 571405872 /nfs/dbraw/zinc/40/58/72/571405872.db2.gz RAMUWRJUNQELSE-OLROSQPISA-N -1 0 529.958 3.074 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000105498658 571405909 /nfs/dbraw/zinc/40/59/09/571405909.db2.gz XTGKDYUZAAUVLV-JZVSFUAJSA-N -1 0 574.409 3.183 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000105498662 571405863 /nfs/dbraw/zinc/40/58/63/571405863.db2.gz XTGKDYUZAAUVLV-JYWRCUDFSA-N -1 0 574.409 3.183 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000105499043 571405948 /nfs/dbraw/zinc/40/59/48/571405948.db2.gz MZMGNTCFRISXNQ-JZVSFUAJSA-N -1 0 556.578 3.042 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000105499048 571406015 /nfs/dbraw/zinc/40/60/15/571406015.db2.gz MZMGNTCFRISXNQ-JYWRCUDFSA-N -1 0 556.578 3.042 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000105499305 571406041 /nfs/dbraw/zinc/40/60/41/571406041.db2.gz BNSWTYRAJYYDSL-JAORQVBISA-N -1 0 541.607 3.143 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000105499308 571406076 /nfs/dbraw/zinc/40/60/76/571406076.db2.gz BNSWTYRAJYYDSL-JCAJYURWSA-N -1 0 541.607 3.143 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000105500559 571406516 /nfs/dbraw/zinc/40/65/16/571406516.db2.gz UQXDXNJRZTUOSA-WSDUQJHMSA-N -1 0 544.383 3.175 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000105500563 571406471 /nfs/dbraw/zinc/40/64/71/571406471.db2.gz UQXDXNJRZTUOSA-DDYRAIOVSA-N -1 0 544.383 3.175 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000106036399 571411020 /nfs/dbraw/zinc/41/10/20/571411020.db2.gz DPJPIWLQOJNYAN-WYWXSHKMSA-N -1 0 568.564 3.027 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000106036407 571411092 /nfs/dbraw/zinc/41/10/92/571411092.db2.gz DPJPIWLQOJNYAN-JGZDWKDESA-N -1 0 568.564 3.027 40 5 KGBBRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000106420487 571412534 /nfs/dbraw/zinc/41/25/34/571412534.db2.gz LXSVUFILIAPIPO-UHFFFAOYSA-N -1 0 527.632 3.136 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000109679552 571429802 /nfs/dbraw/zinc/42/98/02/571429802.db2.gz DYGLOCXSBJRYHL-DKOMQPSQSA-N -1 0 553.593 3.208 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000109679560 571429871 /nfs/dbraw/zinc/42/98/71/571429871.db2.gz DYGLOCXSBJRYHL-IZBTWGKQSA-N -1 0 553.593 3.208 40 5 KGBBRM O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000140133663 571455291 /nfs/dbraw/zinc/45/52/91/571455291.db2.gz PWWNLHJIJKGGJO-UHFFFAOYSA-N -1 0 568.593 3.020 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000145804276 571456647 /nfs/dbraw/zinc/45/66/47/571456647.db2.gz LFOXEPJHZSXABK-WSDUQJHMSA-N -1 0 609.373 3.156 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000145804464 571456620 /nfs/dbraw/zinc/45/66/20/571456620.db2.gz LFOXEPJHZSXABK-DDYRAIOVSA-N -1 0 609.373 3.156 40 5 KGBBRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000150340933 571457970 /nfs/dbraw/zinc/45/79/70/571457970.db2.gz ZDFAXGKOHVNQOY-AWCRTANDSA-N -1 0 645.713 3.384 40 5 KGBBRM CC(C)C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000150341033 571458066 /nfs/dbraw/zinc/45/80/66/571458066.db2.gz GCHCORVRTOOZOG-HHIOAARCSA-N -1 0 726.828 3.034 40 5 KGBBRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000150341571 571458235 /nfs/dbraw/zinc/45/82/35/571458235.db2.gz HIZWHWOUKKDRRR-UHFFFAOYSA-N -1 0 627.154 3.394 40 5 KGBBRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000150342384 571458611 /nfs/dbraw/zinc/45/86/11/571458611.db2.gz OHDCXIMWRSPLGI-UHFFFAOYSA-N -1 0 627.154 3.394 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000163638204 571538593 /nfs/dbraw/zinc/53/85/93/571538593.db2.gz YRASDFKDDHAVGE-BYHQVZLYSA-N -1 0 651.435 3.034 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000163638322 571538600 /nfs/dbraw/zinc/53/86/00/571538600.db2.gz YRASDFKDDHAVGE-LYFUXTGPSA-N -1 0 651.435 3.034 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000163656605 571539333 /nfs/dbraw/zinc/53/93/33/571539333.db2.gz WVSVMOWDQSECLM-BYHQVZLYSA-N -1 0 651.435 3.034 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000163656697 571539331 /nfs/dbraw/zinc/53/93/31/571539331.db2.gz WVSVMOWDQSECLM-LYFUXTGPSA-N -1 0 651.435 3.034 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000163671805 571539899 /nfs/dbraw/zinc/53/98/99/571539899.db2.gz HWRPSQYFXQYKKB-BYHQVZLYSA-N -1 0 651.435 3.034 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000163671937 571539914 /nfs/dbraw/zinc/53/99/14/571539914.db2.gz HWRPSQYFXQYKKB-LYFUXTGPSA-N -1 0 651.435 3.034 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000163695653 571540668 /nfs/dbraw/zinc/54/06/68/571540668.db2.gz QCYUBLSJXOCAFQ-ZMUHTPIZSA-N -1 0 621.409 3.025 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000163695760 571540657 /nfs/dbraw/zinc/54/06/57/571540657.db2.gz QCYUBLSJXOCAFQ-OLROSQPISA-N -1 0 621.409 3.025 40 5 KGBBRM O=C([O-])/C=C/C(=O)Nc1ccccc1CNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000211462410 571576478 /nfs/dbraw/zinc/57/64/78/571576478.db2.gz PHCSSODTPWOAOE-UBXUXYOSSA-N -1 0 514.494 3.261 40 5 KGBBRM O=C([O-])/C=C/C(=O)Nc1ccccc1CNC(=O)/C(=C\c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1 ZINC000211463909 571576497 /nfs/dbraw/zinc/57/64/97/571576497.db2.gz VWAQMLYAJHVEAF-SWFHOVNTSA-N -1 0 514.494 3.261 40 5 KGBBRM O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000215908400 571587159 /nfs/dbraw/zinc/58/71/59/571587159.db2.gz RIOJIPAMNRWRKG-UHFFFAOYSA-N -1 0 568.593 3.020 40 5 KGBBRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000216320107 571594801 /nfs/dbraw/zinc/59/48/01/571594801.db2.gz VRTSDRYTSIGNDT-UHFFFAOYSA-N -1 0 612.646 3.337 40 5 KGBBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000216367770 571595382 /nfs/dbraw/zinc/59/53/82/571595382.db2.gz GGIKSLQWBXYGDO-UHFFFAOYSA-N -1 0 582.620 3.328 40 5 KGBBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000216412524 571596018 /nfs/dbraw/zinc/59/60/18/571596018.db2.gz WXTXZGUERIOGPQ-UHFFFAOYSA-N -1 0 582.620 3.328 40 5 KGBBRM O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000408544283 572215412 /nfs/dbraw/zinc/21/54/12/572215412.db2.gz FABBXNWVBGHMFS-UHFFFAOYSA-N -1 0 504.956 3.098 40 5 KGBBRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408589012 572267087 /nfs/dbraw/zinc/26/70/87/572267087.db2.gz CQEBONDDEYXZFG-LZYBPNLTSA-N -1 0 567.292 3.154 40 5 KGBBRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408589289 572267157 /nfs/dbraw/zinc/26/71/57/572267157.db2.gz DPCGJGMJZNVWTF-FRKPEAEDSA-N -1 0 520.292 3.312 40 5 KGBBRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408589585 572267315 /nfs/dbraw/zinc/26/73/15/572267315.db2.gz DWJGPJGMPYTINW-LZYBPNLTSA-N -1 0 520.292 3.312 40 5 KGBBRM O=C([O-])CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O ZINC000408591858 572268374 /nfs/dbraw/zinc/26/83/74/572268374.db2.gz KVQOZMXYJRRWHL-VIZOYTHASA-N -1 0 649.135 3.360 40 5 KGBBRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 ZINC000408592628 572268669 /nfs/dbraw/zinc/26/86/69/572268669.db2.gz NAMNHYULVSHKNT-FRKPEAEDSA-N -1 0 520.292 3.312 40 5 KGBBRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408592655 572268699 /nfs/dbraw/zinc/26/86/99/572268699.db2.gz NGUHVGZCDBERRF-LZYBPNLTSA-N -1 0 520.292 3.312 40 5 KGBBRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408595439 572270303 /nfs/dbraw/zinc/27/03/03/572270303.db2.gz WVZUNOZUNJKVSG-LZYBPNLTSA-N -1 0 567.292 3.154 40 5 KGBBRM O=C([O-])CN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O ZINC000408596457 572270979 /nfs/dbraw/zinc/27/09/79/572270979.db2.gz ZLDYMXSLMMMJGF-VIZOYTHASA-N -1 0 649.135 3.360 40 5 KGBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)C(=O)[O-])n[nH]2)c1 ZINC000408631287 572287295 /nfs/dbraw/zinc/28/72/95/572287295.db2.gz DBWUPNJCKZOZMM-NDENLUEZSA-N -1 0 513.532 3.452 40 5 KGBBRM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000408637967 572294715 /nfs/dbraw/zinc/29/47/15/572294715.db2.gz OLXSNFIZZNPZFS-GOSISDBHSA-N -1 0 610.373 3.496 40 5 KGBBRM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000408637968 572294710 /nfs/dbraw/zinc/29/47/10/572294710.db2.gz OLXSNFIZZNPZFS-SFHVURJKSA-N -1 0 610.373 3.496 40 5 KGBBRM Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N([N-]C(=O)c4ccccc4[N+](=O)[O-])C3)cc2)cc1 ZINC000408638904 572295444 /nfs/dbraw/zinc/29/54/44/572295444.db2.gz UYOCZGFQLNQZOL-FQEVSTJZSA-N -1 0 545.504 3.042 40 5 KGBBRM Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N([N-]C(=O)c4ccccc4[N+](=O)[O-])C3)cc2)cc1 ZINC000408638905 572295457 /nfs/dbraw/zinc/29/54/57/572295457.db2.gz UYOCZGFQLNQZOL-HXUWFJFHSA-N -1 0 545.504 3.042 40 5 KGBBRM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408639506 572295866 /nfs/dbraw/zinc/29/58/66/572295866.db2.gz XZOLETRTFVPISW-KRWDZBQOSA-N -1 0 548.464 3.215 40 5 KGBBRM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408639507 572295871 /nfs/dbraw/zinc/29/58/71/572295871.db2.gz XZOLETRTFVPISW-QGZVFWFLSA-N -1 0 548.464 3.215 40 5 KGBBRM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Oc2ccccc2)cc1 ZINC000408660595 572308485 /nfs/dbraw/zinc/30/84/85/572308485.db2.gz USYANDOGZRLOOD-KRWDZBQOSA-N -1 0 518.482 3.062 40 5 KGBBRM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Oc2ccccc2)cc1 ZINC000408660597 572308437 /nfs/dbraw/zinc/30/84/37/572308437.db2.gz USYANDOGZRLOOD-QGZVFWFLSA-N -1 0 518.482 3.062 40 5 KGBBRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c1 ZINC000408711551 1059708522 /nfs/dbraw/zinc/70/85/22/1059708522.db2.gz WXPSAEQICWHPLR-UHFFFAOYSA-N -1 0 578.625 3.126 40 5 KGBBRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000408730089 1059715166 /nfs/dbraw/zinc/71/51/66/1059715166.db2.gz FHILJXAZVDBBKX-ROOCWEIGSA-N -1 0 524.338 3.421 40 5 KGBBRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000408730092 1059715743 /nfs/dbraw/zinc/71/57/43/1059715743.db2.gz FHILJXAZVDBBKX-UBWHZCOUSA-N -1 0 524.338 3.421 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000408733875 1059713350 /nfs/dbraw/zinc/71/33/50/1059713350.db2.gz BSNQDSPBWVVQHV-MFUBYVTQSA-N -1 0 553.593 3.210 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000408733876 1059713505 /nfs/dbraw/zinc/71/35/05/1059713505.db2.gz BSNQDSPBWVVQHV-RWTNITNYSA-N -1 0 553.593 3.210 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000408735079 1059712767 /nfs/dbraw/zinc/71/27/67/1059712767.db2.gz NQXFTGVNFYUKAN-JUTHHCEFSA-N -1 0 598.590 3.118 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000408735080 1059712873 /nfs/dbraw/zinc/71/28/73/1059712873.db2.gz NQXFTGVNFYUKAN-VVOOWDFBSA-N -1 0 598.590 3.118 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408736170 1059712642 /nfs/dbraw/zinc/71/26/42/1059712642.db2.gz JIWVTCASTKIALQ-IYMWYRQMSA-N -1 0 552.565 3.444 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408736171 1059712613 /nfs/dbraw/zinc/71/26/13/1059712613.db2.gz JIWVTCASTKIALQ-VMOHIOPYSA-N -1 0 552.565 3.444 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OCC ZINC000408738442 1059716640 /nfs/dbraw/zinc/71/66/40/1059716640.db2.gz KTBBJNMWJHIIMC-JAORQVBISA-N -1 0 635.436 3.415 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OCC ZINC000408738443 1059717258 /nfs/dbraw/zinc/71/72/58/1059717258.db2.gz KTBBJNMWJHIIMC-JCAJYURWSA-N -1 0 635.436 3.415 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408759304 1059720460 /nfs/dbraw/zinc/72/04/60/1059720460.db2.gz BXBJYOLHWVPVHM-BQKWAYIGSA-N -1 0 602.581 3.466 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408759305 1059720434 /nfs/dbraw/zinc/72/04/34/1059720434.db2.gz BXBJYOLHWVPVHM-GMPUOFRTSA-N -1 0 602.581 3.466 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408761328 1059722765 /nfs/dbraw/zinc/72/27/65/1059722765.db2.gz DQORUAPYZSMTGC-ARLGEPFESA-N -1 0 632.607 3.475 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408761330 1059723043 /nfs/dbraw/zinc/72/30/43/1059723043.db2.gz DQORUAPYZSMTGC-SCRHHBKZSA-N -1 0 632.607 3.475 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408765409 1059721526 /nfs/dbraw/zinc/72/15/26/1059721526.db2.gz VUXVEPJUOXEKQN-ARLGEPFESA-N -1 0 632.607 3.475 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408765411 1059721552 /nfs/dbraw/zinc/72/15/52/1059721552.db2.gz VUXVEPJUOXEKQN-SCRHHBKZSA-N -1 0 632.607 3.475 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000408765827 1059721657 /nfs/dbraw/zinc/72/16/57/1059721657.db2.gz BMYBGDIWRQQXAD-JZRHZWBPSA-N -1 0 634.461 3.200 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000408765830 1059721575 /nfs/dbraw/zinc/72/15/75/1059721575.db2.gz BMYBGDIWRQQXAD-LIHBCPLWSA-N -1 0 634.461 3.200 40 5 KGBBRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000408767317 1059021030 /nfs/dbraw/zinc/02/10/30/1059021030.db2.gz FQNBUOFJNWKIRX-MFUBYVTQSA-N -1 0 587.570 3.405 40 5 KGBBRM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000408767319 1059722960 /nfs/dbraw/zinc/72/29/60/1059722960.db2.gz FQNBUOFJNWKIRX-RWTNITNYSA-N -1 0 587.570 3.405 40 5 KGBBRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n32)c1 ZINC000408768989 1059727218 /nfs/dbraw/zinc/72/72/18/1059727218.db2.gz KSSHYJDMSXPMGL-MFUBYVTQSA-N -1 0 587.570 3.405 40 5 KGBBRM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n32)c1 ZINC000408768990 1059727140 /nfs/dbraw/zinc/72/71/40/1059727140.db2.gz KSSHYJDMSXPMGL-RWTNITNYSA-N -1 0 587.570 3.405 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000408769837 1059725903 /nfs/dbraw/zinc/72/59/03/1059725903.db2.gz POTMAJZENMLZHA-HUHAETNCSA-N -1 0 649.432 3.100 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000408769838 1059021078 /nfs/dbraw/zinc/02/10/78/1059021078.db2.gz POTMAJZENMLZHA-YMAYPHAPSA-N -1 0 649.432 3.100 40 5 KGBBRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4[O-])c(=O)n32)c1 ZINC000408769935 1059021649 /nfs/dbraw/zinc/02/16/49/1059021649.db2.gz QUXKTRGDNTZXDN-GJFKPFFXSA-N -1 0 542.573 3.496 40 5 KGBBRM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4[O-])c(=O)n32)c1 ZINC000408769936 1059726041 /nfs/dbraw/zinc/72/60/41/1059726041.db2.gz QUXKTRGDNTZXDN-LWUPDDLQSA-N -1 0 542.573 3.496 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000408770222 1059726014 /nfs/dbraw/zinc/72/60/14/1059726014.db2.gz UWBMFXUJAKSYKB-JZRHZWBPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000408770223 1059726095 /nfs/dbraw/zinc/72/60/95/1059726095.db2.gz UWBMFXUJAKSYKB-LIHBCPLWSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000408770288 1059725443 /nfs/dbraw/zinc/72/54/43/1059725443.db2.gz VRGYJRCHPLFCIB-JRCVWDDOSA-N -1 0 649.432 3.100 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000408770289 1059725344 /nfs/dbraw/zinc/72/53/44/1059725344.db2.gz VRGYJRCHPLFCIB-KKGUTSHJSA-N -1 0 649.432 3.100 40 5 KGBBRM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([O-])c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000408770595 1059722856 /nfs/dbraw/zinc/72/28/56/1059722856.db2.gz ZJIBYAQSHDFMCO-CBYYHRJHSA-N -1 0 542.573 3.496 40 5 KGBBRM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([O-])c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000408770596 1059722984 /nfs/dbraw/zinc/72/29/84/1059722984.db2.gz ZJIBYAQSHDFMCO-PNZYDNNZSA-N -1 0 542.573 3.496 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408771780 1059724640 /nfs/dbraw/zinc/72/46/40/1059724640.db2.gz CRXYIEMVRXXHRQ-IISPMBILSA-N -1 0 562.373 3.314 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408772098 1059724696 /nfs/dbraw/zinc/72/46/96/1059724696.db2.gz CRXYIEMVRXXHRQ-VZZQTLFRSA-N -1 0 562.373 3.314 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccs1 ZINC000408775340 1059021959 /nfs/dbraw/zinc/02/19/59/1059021959.db2.gz SHEBNYDRJLCWJC-KCPLEYNQSA-N -1 0 550.412 3.236 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccs1 ZINC000408775348 1059022004 /nfs/dbraw/zinc/02/20/04/1059022004.db2.gz SHEBNYDRJLCWJC-XYMPBJBSSA-N -1 0 550.412 3.236 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408777788 1059728758 /nfs/dbraw/zinc/72/87/58/1059728758.db2.gz JAGRTFSPQQXTMU-IISPMBILSA-N -1 0 562.373 3.314 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408777789 1059728935 /nfs/dbraw/zinc/72/89/35/1059728935.db2.gz JAGRTFSPQQXTMU-VZZQTLFRSA-N -1 0 562.373 3.314 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000408784955 1059729410 /nfs/dbraw/zinc/72/94/10/1059729410.db2.gz XDSJBJPYMLFOAJ-OLROSQPISA-N -1 0 556.578 3.042 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000408784960 1059729273 /nfs/dbraw/zinc/72/92/73/1059729273.db2.gz XDSJBJPYMLFOAJ-ZMUHTPIZSA-N -1 0 556.578 3.042 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 ZINC000408785364 1059022657 /nfs/dbraw/zinc/02/26/57/1059022657.db2.gz WSCZXUADHISYLM-BAPRJRNISA-N -1 0 597.412 3.078 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 ZINC000408785366 1059022414 /nfs/dbraw/zinc/02/24/14/1059022414.db2.gz WSCZXUADHISYLM-KAKTVLCNSA-N -1 0 597.412 3.078 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408822286 1059024247 /nfs/dbraw/zinc/02/42/47/1059024247.db2.gz LLDQYRMKRYVWKA-JGZDWKDESA-N -1 0 568.564 3.108 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408822288 1059734362 /nfs/dbraw/zinc/73/43/62/1059734362.db2.gz LLDQYRMKRYVWKA-WYWXSHKMSA-N -1 0 568.564 3.108 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408823866 1059733698 /nfs/dbraw/zinc/73/36/98/1059733698.db2.gz GQHQNGFRRDWVAH-FJWZAKCXSA-N -1 0 553.593 3.208 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408823868 1059733869 /nfs/dbraw/zinc/73/38/69/1059733869.db2.gz GQHQNGFRRDWVAH-RQLGBQGVSA-N -1 0 553.593 3.208 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408824005 1059733127 /nfs/dbraw/zinc/73/31/27/1059733127.db2.gz OZKBNWGIHPWEDH-JYWRCUDFSA-N -1 0 558.410 3.483 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408824006 1059024646 /nfs/dbraw/zinc/02/46/46/1059024646.db2.gz OZKBNWGIHPWEDH-JZVSFUAJSA-N -1 0 558.410 3.483 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408824528 1059732679 /nfs/dbraw/zinc/73/26/79/1059732679.db2.gz IBRMGXZXQNKVTH-BUDOKORBSA-N -1 0 558.410 3.483 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408824529 1059732652 /nfs/dbraw/zinc/73/26/52/1059732652.db2.gz IBRMGXZXQNKVTH-OBXYEHHASA-N -1 0 558.410 3.483 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408825337 1059736922 /nfs/dbraw/zinc/73/69/22/1059736922.db2.gz RXYDSMSVYQEXAH-FJWZAKCXSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408825343 1059736884 /nfs/dbraw/zinc/73/68/84/1059736884.db2.gz RXYDSMSVYQEXAH-RQLGBQGVSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408827145 1059025199 /nfs/dbraw/zinc/02/51/99/1059025199.db2.gz KILXJLOPQXYZCH-BUDOKORBSA-N -1 0 605.410 3.325 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408827147 1059025118 /nfs/dbraw/zinc/02/51/18/1059025118.db2.gz KILXJLOPQXYZCH-OBXYEHHASA-N -1 0 605.410 3.325 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408832052 1059025670 /nfs/dbraw/zinc/02/56/70/1059025670.db2.gz QZEUDGIZKSWPPL-ACEGTKJHSA-N -1 0 513.959 3.374 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408832055 1059737431 /nfs/dbraw/zinc/73/74/31/1059737431.db2.gz QZEUDGIZKSWPPL-CYEGBWLXSA-N -1 0 513.959 3.374 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408834082 1059738480 /nfs/dbraw/zinc/73/84/80/1059738480.db2.gz UIIFZXAMEJIJAL-JYWRCUDFSA-N -1 0 558.410 3.483 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408834085 1059738464 /nfs/dbraw/zinc/73/84/64/1059738464.db2.gz UIIFZXAMEJIJAL-JZVSFUAJSA-N -1 0 558.410 3.483 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000408845764 1059741279 /nfs/dbraw/zinc/74/12/79/1059741279.db2.gz LKYUAIQYDQDFGN-QCHPHUCNSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000408845768 1059741402 /nfs/dbraw/zinc/74/14/02/1059741402.db2.gz LKYUAIQYDQDFGN-VZIOXZNFSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000408850285 1059746133 /nfs/dbraw/zinc/74/61/33/1059746133.db2.gz KHHVWNJNOAGSNS-QCHPHUCNSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000408850286 1059027544 /nfs/dbraw/zinc/02/75/44/1059027544.db2.gz KHHVWNJNOAGSNS-VZIOXZNFSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000408852320 1059745560 /nfs/dbraw/zinc/74/55/60/1059745560.db2.gz JMLXKWSCFXLDCY-IYMWYRQMSA-N -1 0 568.564 3.108 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000408852322 1059745507 /nfs/dbraw/zinc/74/55/07/1059745507.db2.gz JMLXKWSCFXLDCY-VMOHIOPYSA-N -1 0 568.564 3.108 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000408854085 1059028089 /nfs/dbraw/zinc/02/80/89/1059028089.db2.gz XGALQFZJCGGXIN-QCHPHUCNSA-N -1 0 553.593 3.208 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000408854086 1059744838 /nfs/dbraw/zinc/74/48/38/1059744838.db2.gz XGALQFZJCGGXIN-VZIOXZNFSA-N -1 0 553.593 3.208 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000408856806 1059742842 /nfs/dbraw/zinc/74/28/42/1059742842.db2.gz RGZNIWDGRSUZNO-AFHVAHMMSA-N -1 0 568.564 3.108 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000408856809 1059742861 /nfs/dbraw/zinc/74/28/61/1059742861.db2.gz RGZNIWDGRSUZNO-ZRELAVNMSA-N -1 0 568.564 3.108 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])cc3O)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000408917702 1059031232 /nfs/dbraw/zinc/03/12/32/1059031232.db2.gz AEVCYGJMRMZGQG-DKOMQPSQSA-N -1 0 531.546 3.271 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])cc3O)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000408917703 1059763618 /nfs/dbraw/zinc/76/36/18/1059763618.db2.gz AEVCYGJMRMZGQG-IZBTWGKQSA-N -1 0 531.546 3.271 40 5 KGBBRM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000408919804 1059031478 /nfs/dbraw/zinc/03/14/78/1059031478.db2.gz CPXGALFAGYRNMN-BYHQVZLYSA-N -1 0 570.605 3.431 40 5 KGBBRM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000408919805 1059763064 /nfs/dbraw/zinc/76/30/64/1059763064.db2.gz CPXGALFAGYRNMN-LYFUXTGPSA-N -1 0 570.605 3.431 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000408927375 1059765090 /nfs/dbraw/zinc/76/50/90/1059765090.db2.gz WEXJLFLRPUSDSJ-BYHQVZLYSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000408927376 1059765025 /nfs/dbraw/zinc/76/50/25/1059765025.db2.gz WEXJLFLRPUSDSJ-LYFUXTGPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c([O-])c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408932855 1059769115 /nfs/dbraw/zinc/76/91/15/1059769115.db2.gz FDLOVJDYSHEHBB-PKZJLGKPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c([O-])c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408932856 1059769093 /nfs/dbraw/zinc/76/90/93/1059769093.db2.gz FDLOVJDYSHEHBB-UYNZCYITSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1OCC ZINC000408933185 1059034532 /nfs/dbraw/zinc/03/45/32/1059034532.db2.gz IFJHYTSCROSDPA-PKZJLGKPSA-N -1 0 559.984 3.083 40 5 KGBBRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1OCC ZINC000408933186 1059769150 /nfs/dbraw/zinc/76/91/50/1059769150.db2.gz IFJHYTSCROSDPA-UYNZCYITSA-N -1 0 559.984 3.083 40 5 KGBBRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c([O-])c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408933678 1059768495 /nfs/dbraw/zinc/76/84/95/1059768495.db2.gz JYHRACGTISDFDG-PKZJLGKPSA-N -1 0 651.435 3.034 40 5 KGBBRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c([O-])c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408933679 1059034471 /nfs/dbraw/zinc/03/44/71/1059034471.db2.gz JYHRACGTISDFDG-UYNZCYITSA-N -1 0 651.435 3.034 40 5 KGBBRM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n21 ZINC000408933960 1059765458 /nfs/dbraw/zinc/76/54/58/1059765458.db2.gz BWLKYFIGYIKLBO-HUHAETNCSA-N -1 0 633.433 3.480 40 5 KGBBRM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n21 ZINC000408933961 1059765614 /nfs/dbraw/zinc/76/56/14/1059765614.db2.gz BWLKYFIGYIKLBO-YMAYPHAPSA-N -1 0 633.433 3.480 40 5 KGBBRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408934035 1059765523 /nfs/dbraw/zinc/76/55/23/1059765523.db2.gz CHWHRSTTXLKBCM-IABUVPNTSA-N -1 0 594.827 3.447 40 5 KGBBRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000408934037 1059034361 /nfs/dbraw/zinc/03/43/61/1059034361.db2.gz CHWHRSTTXLKBCM-OGHDXOPJSA-N -1 0 594.827 3.447 40 5 KGBBRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000408935440 1059035263 /nfs/dbraw/zinc/03/52/63/1059035263.db2.gz DVMFVTXFOWRTDN-CJIFTPGHSA-N -1 0 594.827 3.447 40 5 KGBBRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408935442 1059766757 /nfs/dbraw/zinc/76/67/57/1059766757.db2.gz DVMFVTXFOWRTDN-CLRKVHHDSA-N -1 0 594.827 3.447 40 5 KGBBRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408935505 1059766593 /nfs/dbraw/zinc/76/65/93/1059766593.db2.gz FBCPMZDWGFIRBK-IABUVPNTSA-N -1 0 641.827 3.289 40 5 KGBBRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000408935509 1059767154 /nfs/dbraw/zinc/76/71/54/1059767154.db2.gz FBCPMZDWGFIRBK-OGHDXOPJSA-N -1 0 641.827 3.289 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408935567 1059766715 /nfs/dbraw/zinc/76/67/15/1059766715.db2.gz GAVSXMPQZNBOCK-AFHVAHMMSA-N -1 0 568.564 3.108 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408935572 1059766631 /nfs/dbraw/zinc/76/66/31/1059766631.db2.gz GAVSXMPQZNBOCK-ZRELAVNMSA-N -1 0 568.564 3.108 40 5 KGBBRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c(=O)n32)cc1OCC ZINC000408939150 1059780713 /nfs/dbraw/zinc/78/07/13/1059780713.db2.gz IBDAMUZENJPGFO-FSBBIFGZSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c(=O)n32)cc1OCC ZINC000408939153 1059781393 /nfs/dbraw/zinc/78/13/93/1059781393.db2.gz IBDAMUZENJPGFO-QWTUVSAPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408939188 1059780169 /nfs/dbraw/zinc/78/01/69/1059780169.db2.gz MYUXZIMORLRNPB-QCHPHUCNSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408939192 1059780013 /nfs/dbraw/zinc/78/00/13/1059780013.db2.gz MYUXZIMORLRNPB-VZIOXZNFSA-N -1 0 523.567 3.199 40 5 KGBBRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000408941897 1059778064 /nfs/dbraw/zinc/77/80/64/1059778064.db2.gz KQCNIIAGYVQDAD-CJIFTPGHSA-N -1 0 594.827 3.447 40 5 KGBBRM COC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408941900 1059778628 /nfs/dbraw/zinc/77/86/28/1059778628.db2.gz KQCNIIAGYVQDAD-CLRKVHHDSA-N -1 0 594.827 3.447 40 5 KGBBRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1OCC ZINC000408946803 1059770832 /nfs/dbraw/zinc/77/08/32/1059770832.db2.gz PYKDHMNYLYVMHI-FSBBIFGZSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1OCC ZINC000408946807 1059770851 /nfs/dbraw/zinc/77/08/51/1059770851.db2.gz PYKDHMNYLYVMHI-QWTUVSAPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000408976501 1059806209 /nfs/dbraw/zinc/80/62/09/1059806209.db2.gz RPJKORIMUXIGNN-JAORQVBISA-N -1 0 635.436 3.415 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000408976505 1059806664 /nfs/dbraw/zinc/80/66/64/1059806664.db2.gz RPJKORIMUXIGNN-JCAJYURWSA-N -1 0 635.436 3.415 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408993945 1059810721 /nfs/dbraw/zinc/81/07/21/1059810721.db2.gz DUZDURAKPLOIRC-GLSAMTQTSA-N -1 0 602.581 3.466 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408993947 1059810698 /nfs/dbraw/zinc/81/06/98/1059810698.db2.gz DUZDURAKPLOIRC-WDONWYDGSA-N -1 0 602.581 3.466 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408996663 1059812157 /nfs/dbraw/zinc/81/21/57/1059812157.db2.gz MCVVEVUWQSHGAI-GLSAMTQTSA-N -1 0 602.581 3.466 40 5 KGBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408996664 1059812078 /nfs/dbraw/zinc/81/20/78/1059812078.db2.gz MCVVEVUWQSHGAI-WDONWYDGSA-N -1 0 602.581 3.466 40 5 KGBBRM O=C(CN1C(=O)S/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C1=O)N1CCN(c2ccccc2)CC1 ZINC000409010711 1059819719 /nfs/dbraw/zinc/81/97/19/1059819719.db2.gz DDTKOUWJRRWVDQ-LDADJPATSA-N -1 0 547.387 3.448 40 5 KGBBRM O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O)N1CCN(c2ccccc2)CC1 ZINC000409012571 1059818000 /nfs/dbraw/zinc/81/80/00/1059818000.db2.gz KKZAYDSJSUAKLY-WOJGMQOQSA-N -1 0 594.387 3.290 40 5 KGBBRM O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O)N1CCN(c2ccccc2)CC1 ZINC000409013437 1059817261 /nfs/dbraw/zinc/81/72/61/1059817261.db2.gz NIFRQJUUDBVMSG-WOJGMQOQSA-N -1 0 547.387 3.448 40 5 KGBBRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409018686 1059825614 /nfs/dbraw/zinc/82/56/14/1059825614.db2.gz XQEAAKYKYIMDTR-XSFVSMFZSA-N -1 0 512.544 3.084 40 5 KGBBRM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409030158 1059835024 /nfs/dbraw/zinc/83/50/24/1059835024.db2.gz CNVZXLPSTAMBTJ-DPWKNNTCSA-N -1 0 544.383 3.175 40 5 KGBBRM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409030160 1059050709 /nfs/dbraw/zinc/05/07/09/1059050709.db2.gz CNVZXLPSTAMBTJ-XGHXRCDJSA-N -1 0 544.383 3.175 40 5 KGBBRM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000409031310 1059833842 /nfs/dbraw/zinc/83/38/42/1059833842.db2.gz ALIILVXLWJAYCZ-DMVFFGLYSA-N -1 0 544.383 3.175 40 5 KGBBRM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000409031311 1059833812 /nfs/dbraw/zinc/83/38/12/1059833812.db2.gz ALIILVXLWJAYCZ-RPXHZFJKSA-N -1 0 544.383 3.175 40 5 KGBBRM CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000409033702 1059831561 /nfs/dbraw/zinc/83/15/61/1059831561.db2.gz OXDRQKNZUNTUGI-JGZDWKDESA-N -1 0 568.564 3.108 40 5 KGBBRM CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000409033703 1059831533 /nfs/dbraw/zinc/83/15/33/1059831533.db2.gz OXDRQKNZUNTUGI-WYWXSHKMSA-N -1 0 568.564 3.108 40 5 KGBBRM CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4[O-])c(=O)n32)cc1 ZINC000409033917 1059830914 /nfs/dbraw/zinc/83/09/14/1059830914.db2.gz MQXXODRBLNSLIB-FJWZAKCXSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4[O-])c(=O)n32)cc1 ZINC000409033920 1059830859 /nfs/dbraw/zinc/83/08/59/1059830859.db2.gz MQXXODRBLNSLIB-RQLGBQGVSA-N -1 0 523.567 3.199 40 5 KGBBRM CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(OC)c4[O-])c(=O)n32)cc1 ZINC000409037144 1059827328 /nfs/dbraw/zinc/82/73/28/1059827328.db2.gz NCAPPJBICDCURD-JUTHHCEFSA-N -1 0 553.593 3.208 40 5 KGBBRM CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(OC)c4[O-])c(=O)n32)cc1 ZINC000409037148 1059826186 /nfs/dbraw/zinc/82/61/86/1059826186.db2.gz NCAPPJBICDCURD-VVOOWDFBSA-N -1 0 553.593 3.208 40 5 KGBBRM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])sc2=N1 ZINC000409037599 1059837999 /nfs/dbraw/zinc/83/79/99/1059837999.db2.gz SYUVAQKRYLHVNX-DMVFFGLYSA-N -1 0 544.383 3.175 40 5 KGBBRM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])sc2=N1 ZINC000409037601 1059053526 /nfs/dbraw/zinc/05/35/26/1059053526.db2.gz SYUVAQKRYLHVNX-RPXHZFJKSA-N -1 0 544.383 3.175 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409039086 1059845929 /nfs/dbraw/zinc/84/59/29/1059845929.db2.gz WEVHKQFWFPCEKE-AXADVEHHSA-N -1 0 632.047 3.016 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409039089 1059845884 /nfs/dbraw/zinc/84/58/84/1059845884.db2.gz WEVHKQFWFPCEKE-XFOXHJFNSA-N -1 0 632.047 3.016 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409040526 1059844484 /nfs/dbraw/zinc/84/44/84/1059844484.db2.gz YRUWTAUAUHGMEP-QTUJNPFGSA-N -1 0 676.498 3.125 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409040527 1059844896 /nfs/dbraw/zinc/84/48/96/1059844896.db2.gz YRUWTAUAUHGMEP-ZSOQTWPFSA-N -1 0 676.498 3.125 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409041412 1059053886 /nfs/dbraw/zinc/05/38/86/1059053886.db2.gz VSOIYDXVMVUMIH-AXADVEHHSA-N -1 0 676.498 3.125 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409041413 1059054024 /nfs/dbraw/zinc/05/40/24/1059054024.db2.gz VSOIYDXVMVUMIH-XFOXHJFNSA-N -1 0 676.498 3.125 40 5 KGBBRM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409042686 1059054336 /nfs/dbraw/zinc/05/43/36/1059054336.db2.gz CFLVJDYJMNKYKZ-DPWKNNTCSA-N -1 0 591.383 3.017 40 5 KGBBRM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409042688 1059842347 /nfs/dbraw/zinc/84/23/47/1059842347.db2.gz CFLVJDYJMNKYKZ-XGHXRCDJSA-N -1 0 591.383 3.017 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043052 1059017563 /nfs/dbraw/zinc/01/75/63/1059017563.db2.gz ZDMDSJKKDOGHNU-QTUJNPFGSA-N -1 0 676.498 3.125 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043054 1059841835 /nfs/dbraw/zinc/84/18/35/1059841835.db2.gz ZDMDSJKKDOGHNU-ZSOQTWPFSA-N -1 0 676.498 3.125 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409043808 1059841150 /nfs/dbraw/zinc/84/11/50/1059841150.db2.gz ZTGCTRRAXJHCDU-DKOMQPSQSA-N -1 0 583.619 3.217 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409043810 1059841293 /nfs/dbraw/zinc/84/12/93/1059841293.db2.gz ZTGCTRRAXJHCDU-IZBTWGKQSA-N -1 0 583.619 3.217 40 5 KGBBRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409044108 1059840772 /nfs/dbraw/zinc/84/07/72/1059840772.db2.gz AXAJZSLEHXWEMS-OVCLIPMQSA-N -1 0 509.256 3.357 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409048878 1059847204 /nfs/dbraw/zinc/84/72/04/1059847204.db2.gz PIOLADUKZZRGHC-JGTYQCAFSA-N -1 0 553.593 3.208 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409048881 1059055465 /nfs/dbraw/zinc/05/54/65/1059055465.db2.gz PIOLADUKZZRGHC-LYRGBEMXSA-N -1 0 553.593 3.208 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409050298 195499111 /nfs/dbraw/zinc/49/91/11/195499111.db2.gz UDRHRSZOLSLTPE-KIHONOKQSA-N -1 0 598.590 3.116 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409050299 1059849398 /nfs/dbraw/zinc/84/93/98/1059849398.db2.gz UDRHRSZOLSLTPE-YLVTVWEBSA-N -1 0 598.590 3.116 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409050656 1059847287 /nfs/dbraw/zinc/84/72/87/1059847287.db2.gz YFWPOUWQGGKDJG-GSOQPGDSSA-N -1 0 598.590 3.116 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409050657 1059847136 /nfs/dbraw/zinc/84/71/36/1059847136.db2.gz YFWPOUWQGGKDJG-YOURIZNBSA-N -1 0 598.590 3.116 40 5 KGBBRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000409076637 1059056408 /nfs/dbraw/zinc/05/64/08/1059056408.db2.gz BKEIZCMVFWNJNE-JGTYQCAFSA-N -1 0 587.570 3.405 40 5 KGBBRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000409076638 1059856258 /nfs/dbraw/zinc/85/62/58/1059856258.db2.gz BKEIZCMVFWNJNE-LYRGBEMXSA-N -1 0 587.570 3.405 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409078268 1059860177 /nfs/dbraw/zinc/86/01/77/1059860177.db2.gz HFKLFVGXVRENQV-MRCZTLKWSA-N -1 0 574.409 3.183 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409078270 1059860111 /nfs/dbraw/zinc/86/01/11/1059860111.db2.gz HFKLFVGXVRENQV-ZNQKWNQWSA-N -1 0 574.409 3.183 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409081881 1059863336 /nfs/dbraw/zinc/86/33/36/1059863336.db2.gz ORZZPOWUBZNLPB-BYHQVZLYSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409081886 1059056966 /nfs/dbraw/zinc/05/69/66/1059056966.db2.gz ORZZPOWUBZNLPB-LYFUXTGPSA-N -1 0 604.435 3.192 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409082884 1059862527 /nfs/dbraw/zinc/86/25/27/1059862527.db2.gz UBJWWUYIJXAJNR-NCBZSOBPSA-N -1 0 663.459 3.490 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409082888 1059862710 /nfs/dbraw/zinc/86/27/10/1059862710.db2.gz UBJWWUYIJXAJNR-WXXWBPKISA-N -1 0 663.459 3.490 40 5 KGBBRM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4[O-])c(=O)n32)cc1 ZINC000409084699 1059861344 /nfs/dbraw/zinc/86/13/44/1059861344.db2.gz XFTZLMOMIPHROR-XSZPGNIMSA-N -1 0 542.573 3.496 40 5 KGBBRM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4[O-])c(=O)n32)cc1 ZINC000409084706 1059862122 /nfs/dbraw/zinc/86/21/22/1059862122.db2.gz XFTZLMOMIPHROR-XXMKCSCWSA-N -1 0 542.573 3.496 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409084919 1059861418 /nfs/dbraw/zinc/86/14/18/1059861418.db2.gz NJOSPOJEHISVCV-KHVWPYCOSA-N -1 0 619.406 3.091 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409084920 1059861511 /nfs/dbraw/zinc/86/15/11/1059861511.db2.gz NJOSPOJEHISVCV-KYSILRCISA-N -1 0 619.406 3.091 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409092814 1059868077 /nfs/dbraw/zinc/86/80/77/1059868077.db2.gz ZHGNXQHMACOGLE-AFHVAHMMSA-N -1 0 557.028 3.379 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3[O-])c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409092815 1059868256 /nfs/dbraw/zinc/86/82/56/1059868256.db2.gz ZHGNXQHMACOGLE-ZRELAVNMSA-N -1 0 557.028 3.379 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409094846 1059866338 /nfs/dbraw/zinc/86/63/38/1059866338.db2.gz AEARUCVUBPOCGN-KIHONOKQSA-N -1 0 631.505 3.497 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409094851 1059866310 /nfs/dbraw/zinc/86/63/10/1059866310.db2.gz AEARUCVUBPOCGN-YLVTVWEBSA-N -1 0 631.505 3.497 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409096118 1059865031 /nfs/dbraw/zinc/86/50/31/1059865031.db2.gz FKSIQTCVFJJGQE-IMEWXKHHSA-N -1 0 527.002 3.371 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409096124 1059865136 /nfs/dbraw/zinc/86/51/36/1059865136.db2.gz FKSIQTCVFJJGQE-WVWKGNOCSA-N -1 0 527.002 3.371 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409099517 1059058368 /nfs/dbraw/zinc/05/83/68/1059058368.db2.gz NYFSJEGBDZGPMN-NWKGEQBZSA-N -1 0 678.505 3.339 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409099519 1059871881 /nfs/dbraw/zinc/87/18/81/1059871881.db2.gz NYFSJEGBDZGPMN-YOKWNPFVSA-N -1 0 678.505 3.339 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccccc1OC ZINC000409099764 1059871999 /nfs/dbraw/zinc/87/19/99/1059871999.db2.gz LLRMDSWYONFRRL-FNUHDPNESA-N -1 0 601.479 3.489 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccccc1OC ZINC000409099766 1059871772 /nfs/dbraw/zinc/87/17/72/1059871772.db2.gz LLRMDSWYONFRRL-PZDOZLBDSA-N -1 0 601.479 3.489 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC ZINC000409103285 1059877793 /nfs/dbraw/zinc/87/77/93/1059877793.db2.gz XSZKNBYPZOZVEO-IMEWXKHHSA-N -1 0 601.479 3.489 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409103288 1059058310 /nfs/dbraw/zinc/05/83/10/1059058310.db2.gz XSZKNBYPZOZVEO-WVWKGNOCSA-N -1 0 601.479 3.489 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccccc1OC ZINC000409104644 1059876515 /nfs/dbraw/zinc/87/65/15/1059876515.db2.gz GLXWHECEQGSKCD-FNUHDPNESA-N -1 0 601.479 3.489 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccccc1OC ZINC000409104645 1059876671 /nfs/dbraw/zinc/87/66/71/1059876671.db2.gz GLXWHECEQGSKCD-PZDOZLBDSA-N -1 0 601.479 3.489 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409105394 1059875472 /nfs/dbraw/zinc/87/54/72/1059875472.db2.gz NCXDKECBAYZQKS-KIHONOKQSA-N -1 0 631.505 3.497 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409105395 1059875360 /nfs/dbraw/zinc/87/53/60/1059875360.db2.gz NCXDKECBAYZQKS-YLVTVWEBSA-N -1 0 631.505 3.497 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC ZINC000409106425 1059874842 /nfs/dbraw/zinc/87/48/42/1059874842.db2.gz RSWNPAZLJBVDGA-IMEWXKHHSA-N -1 0 648.479 3.331 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409106430 1059875080 /nfs/dbraw/zinc/87/50/80/1059875080.db2.gz RSWNPAZLJBVDGA-WVWKGNOCSA-N -1 0 648.479 3.331 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409109199 1059882786 /nfs/dbraw/zinc/88/27/86/1059882786.db2.gz ZKXNEEQIJFNTJZ-NWKGEQBZSA-N -1 0 631.505 3.497 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409109200 1059883556 /nfs/dbraw/zinc/88/35/56/1059883556.db2.gz ZKXNEEQIJFNTJZ-YOKWNPFVSA-N -1 0 631.505 3.497 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409111829 1059879519 /nfs/dbraw/zinc/87/95/19/1059879519.db2.gz CNJGSZYAEVHGSZ-MRCZTLKWSA-N -1 0 571.999 3.279 40 5 KGBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409111832 1059879669 /nfs/dbraw/zinc/87/96/69/1059879669.db2.gz CNJGSZYAEVHGSZ-ZNQKWNQWSA-N -1 0 571.999 3.279 40 5 KGBBRM CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1C ZINC000409126296 1059887686 /nfs/dbraw/zinc/88/76/86/1059887686.db2.gz BEUWGMMIHAKHGE-IBGZPJMESA-N -1 0 512.548 3.279 40 5 KGBBRM CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1C ZINC000409126299 1059887714 /nfs/dbraw/zinc/88/77/14/1059887714.db2.gz BEUWGMMIHAKHGE-LJQANCHMSA-N -1 0 512.548 3.279 40 5 KGBBRM CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000409141122 1059060666 /nfs/dbraw/zinc/06/06/66/1059060666.db2.gz HNHWUFQWUUXHEI-IBGZPJMESA-N -1 0 512.548 3.279 40 5 KGBBRM CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000409141123 1059060570 /nfs/dbraw/zinc/06/05/70/1059060570.db2.gz HNHWUFQWUUXHEI-LJQANCHMSA-N -1 0 512.548 3.279 40 5 KGBBRM CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n1C ZINC000409142744 1059892668 /nfs/dbraw/zinc/89/26/68/1059892668.db2.gz AWYAFOIVOUCJJU-IBGZPJMESA-N -1 0 529.535 3.195 40 5 KGBBRM CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n1C ZINC000409142748 1059892417 /nfs/dbraw/zinc/89/24/17/1059892417.db2.gz AWYAFOIVOUCJJU-LJQANCHMSA-N -1 0 529.535 3.195 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409143808 1059891889 /nfs/dbraw/zinc/89/18/89/1059891889.db2.gz IDRIWRNRKVMHPQ-KHVWPYCOSA-N -1 0 603.407 3.391 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409143809 1059060897 /nfs/dbraw/zinc/06/08/97/1059060897.db2.gz IDRIWRNRKVMHPQ-KYSILRCISA-N -1 0 603.407 3.391 40 5 KGBBRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409144247 1059891205 /nfs/dbraw/zinc/89/12/05/1059891205.db2.gz KFPXQXPSJXMFOP-MOSHPQCFSA-N -1 0 528.543 3.211 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409145927 1059895554 /nfs/dbraw/zinc/89/55/54/1059895554.db2.gz QPXZTWBORSJRNJ-KHVWPYCOSA-N -1 0 603.407 3.391 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409145930 1059895467 /nfs/dbraw/zinc/89/54/67/1059895467.db2.gz QPXZTWBORSJRNJ-KYSILRCISA-N -1 0 603.407 3.391 40 5 KGBBRM CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n[nH]1 ZINC000409152347 1059061321 /nfs/dbraw/zinc/06/13/21/1059061321.db2.gz FAHZAHKJORQCHU-GOSISDBHSA-N -1 0 515.508 3.185 40 5 KGBBRM CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n[nH]1 ZINC000409152351 1059900399 /nfs/dbraw/zinc/90/03/99/1059900399.db2.gz FAHZAHKJORQCHU-SFHVURJKSA-N -1 0 515.508 3.185 40 5 KGBBRM COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409170515 1059916000 /nfs/dbraw/zinc/91/60/00/1059916000.db2.gz WAYHLXBZEJBLJY-FRKPEAEDSA-N -1 0 521.891 3.424 40 5 KGBBRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409193874 1059923680 /nfs/dbraw/zinc/92/36/80/1059923680.db2.gz GSPLRAFRJQERIB-NVMNQCDNSA-N -1 0 501.473 3.145 40 5 KGBBRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409207281 1059925046 /nfs/dbraw/zinc/92/50/46/1059925046.db2.gz RCIDLVCGDNBATH-MOSHPQCFSA-N -1 0 528.543 3.211 40 5 KGBBRM COc1c(I)cc(I)cc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000409336496 1059069589 /nfs/dbraw/zinc/06/95/89/1059069589.db2.gz SYIOXNUJZCJDBT-IHWYPQMZSA-N -1 0 541.039 3.184 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Br)cc1 ZINC000409336518 1059069367 /nfs/dbraw/zinc/06/93/67/1059069367.db2.gz ORILHZGCBFUZNG-OLROSQPISA-N -1 0 544.383 3.175 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Br)cc1 ZINC000409336520 1059957385 /nfs/dbraw/zinc/95/73/85/1059957385.db2.gz ORILHZGCBFUZNG-ZMUHTPIZSA-N -1 0 544.383 3.175 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000409337802 1059960577 /nfs/dbraw/zinc/96/05/77/1059960577.db2.gz WGFXATUNQOYVHQ-IYMWYRQMSA-N -1 0 665.462 3.424 40 5 KGBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000409337803 1059960606 /nfs/dbraw/zinc/96/06/06/1059960606.db2.gz WGFXATUNQOYVHQ-VMOHIOPYSA-N -1 0 665.462 3.424 40 5 KGBBRM COc1c(I)cc(I)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000409339993 1059069075 /nfs/dbraw/zinc/06/90/75/1059069075.db2.gz OCUZZRBRQCTPTF-IHWYPQMZSA-N -1 0 541.039 3.184 40 5 KGBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000409376306 1059967274 /nfs/dbraw/zinc/96/72/74/1059967274.db2.gz WYKVFTHSDDQJQI-LEWJYISDSA-N -1 0 508.439 3.078 40 5 KGBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000409376307 1059017592 /nfs/dbraw/zinc/01/75/92/1059017592.db2.gz WYKVFTHSDDQJQI-NHCUHLMSSA-N -1 0 508.439 3.078 40 5 KGBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000409376308 1059967216 /nfs/dbraw/zinc/96/72/16/1059967216.db2.gz WYKVFTHSDDQJQI-RTWAWAEBSA-N -1 0 508.439 3.078 40 5 KGBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000409376309 1059967077 /nfs/dbraw/zinc/96/70/77/1059967077.db2.gz WYKVFTHSDDQJQI-SFTDATJTSA-N -1 0 508.439 3.078 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000409383210 1059977013 /nfs/dbraw/zinc/97/70/13/1059977013.db2.gz SNVCEGURYXETHI-DHIUTWEWSA-N -1 0 568.491 3.095 40 5 KGBBRM COc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000409383211 1059976896 /nfs/dbraw/zinc/97/68/96/1059976896.db2.gz SNVCEGURYXETHI-GOTSBHOMSA-N -1 0 568.491 3.095 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2OC)[C@H](OC(=O)c2cccc(OC)c2)C(=O)[O-])c1 ZINC000409383212 195517557 /nfs/dbraw/zinc/51/75/57/195517557.db2.gz SNVCEGURYXETHI-PKTZIBPZSA-N -1 0 568.491 3.095 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000409383213 1059976915 /nfs/dbraw/zinc/97/69/15/1059976915.db2.gz SNVCEGURYXETHI-XZOQPEGZSA-N -1 0 568.491 3.095 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000409383214 1059976955 /nfs/dbraw/zinc/97/69/55/1059976955.db2.gz SOGADXPRSMLLIA-DHIUTWEWSA-N -1 0 552.492 3.395 40 5 KGBBRM COc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000409383215 195517601 /nfs/dbraw/zinc/51/76/01/195517601.db2.gz SOGADXPRSMLLIA-GOTSBHOMSA-N -1 0 552.492 3.395 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H](OC(=O)c2cccc(OC)c2)C(=O)[O-])c1 ZINC000409383216 1059976934 /nfs/dbraw/zinc/97/69/34/1059976934.db2.gz SOGADXPRSMLLIA-PKTZIBPZSA-N -1 0 552.492 3.395 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000409383217 195517561 /nfs/dbraw/zinc/51/75/61/195517561.db2.gz SOGADXPRSMLLIA-XZOQPEGZSA-N -1 0 552.492 3.395 40 5 KGBBRM COc1cc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1OC(C)=O ZINC000409383260 1059976994 /nfs/dbraw/zinc/97/69/94/1059976994.db2.gz SVVFPUWJEKWOBV-KAYWLYCHSA-N -1 0 668.564 3.245 40 5 KGBBRM COc1cc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1OC(C)=O ZINC000409383264 1059976972 /nfs/dbraw/zinc/97/69/72/1059976972.db2.gz SVVFPUWJEKWOBV-RRPNLBNLSA-N -1 0 668.564 3.245 40 5 KGBBRM COc1cc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1OC(C)=O ZINC000409383266 1059977534 /nfs/dbraw/zinc/97/75/34/1059977534.db2.gz SVVFPUWJEKWOBV-SVBPBHIXSA-N -1 0 668.564 3.245 40 5 KGBBRM COc1cc(C(=O)O[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)[O-])ccc1OC(C)=O ZINC000409383268 1059977328 /nfs/dbraw/zinc/97/73/28/1059977328.db2.gz SVVFPUWJEKWOBV-SXOMAYOGSA-N -1 0 668.564 3.245 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409386824 1059973545 /nfs/dbraw/zinc/97/35/45/1059973545.db2.gz NMQGUOSGLRZWAK-FCHUYYIVSA-N -1 0 538.465 3.086 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409386825 1059973492 /nfs/dbraw/zinc/97/34/92/1059973492.db2.gz NMQGUOSGLRZWAK-FGZHOGPDSA-N -1 0 538.465 3.086 40 5 KGBBRM COc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409386828 1059973619 /nfs/dbraw/zinc/97/36/19/1059973619.db2.gz NMQGUOSGLRZWAK-VXKWHMMOSA-N -1 0 538.465 3.086 40 5 KGBBRM COc1cccc(C(=O)O[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)[O-])c1 ZINC000409386831 1059072546 /nfs/dbraw/zinc/07/25/46/1059072546.db2.gz NMQGUOSGLRZWAK-YADHBBJMSA-N -1 0 538.465 3.086 40 5 KGBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409398372 1059991105 /nfs/dbraw/zinc/99/11/05/1059991105.db2.gz DMILHTBKLJURRZ-ZDLGFXPLSA-N -1 0 521.438 3.345 40 5 KGBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000409398723 1059989907 /nfs/dbraw/zinc/98/99/07/1059989907.db2.gz GAZDJFNKSRRCKF-ODLFYWEKSA-N -1 0 521.438 3.345 40 5 KGBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000409398757 1059990586 /nfs/dbraw/zinc/99/05/86/1059990586.db2.gz GJAUAEBYZMWGBD-WQRHYEAKSA-N -1 0 521.438 3.345 40 5 KGBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc(C(=O)[O-])c4)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409398988 1059073799 /nfs/dbraw/zinc/07/37/99/1059073799.db2.gz GTDOHOOJMKCXLN-NVMNQCDNSA-N -1 0 551.464 3.353 40 5 KGBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3cccc(C(=O)[O-])c3)C2=O)o1 ZINC000409399566 1059988281 /nfs/dbraw/zinc/98/82/81/1059988281.db2.gz KBEWUQTZXKBEHK-ODLFYWEKSA-N -1 0 521.438 3.345 40 5 KGBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409400341 1059986112 /nfs/dbraw/zinc/98/61/12/1059986112.db2.gz OTAIBCRBMGWLOR-ZDLGFXPLSA-N -1 0 521.438 3.345 40 5 KGBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc([N+](=O)[O-])c3OCc3cccc(C(=O)[O-])c3)C2=O)o1 ZINC000409401450 1059996080 /nfs/dbraw/zinc/99/60/80/1059996080.db2.gz UDCMEOBYSGSDJS-WQRHYEAKSA-N -1 0 521.438 3.345 40 5 KGBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccc(C(=O)[O-])cc4)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409402095 1059017343 /nfs/dbraw/zinc/01/73/43/1059017343.db2.gz VFNDSNUFEZSBQO-NVMNQCDNSA-N -1 0 551.464 3.353 40 5 KGBBRM