smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3c([N+](=O)[O-])cnn3C)c2cc1OC ZINC000000651242 551512780 /nfs/dbraw/zinc/51/27/80/551512780.db2.gz UQRMWKYQCRDEBZ-UHFFFAOYSA-N 1 2 507.503 3.754 50 5 KHBALO Cc1nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000000698360 551528650 /nfs/dbraw/zinc/52/86/50/551528650.db2.gz XCGGTZHXIJTMKL-UHFFFAOYSA-N 1 2 501.996 3.757 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000001311313 551639519 /nfs/dbraw/zinc/63/95/19/551639519.db2.gz APYOWEFPEDOEQV-ZYQDXHPFSA-N 1 2 510.506 3.758 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000001311313 551639516 /nfs/dbraw/zinc/63/95/16/551639516.db2.gz APYOWEFPEDOEQV-ZYQDXHPFSA-N 1 2 510.506 3.758 50 5 KHBALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000001312862 551639935 /nfs/dbraw/zinc/63/99/35/551639935.db2.gz JRXNTGVUXRNFSS-MSCJQJAMSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000001312862 551639932 /nfs/dbraw/zinc/63/99/32/551639932.db2.gz JRXNTGVUXRNFSS-MSCJQJAMSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000002239431 551799033 /nfs/dbraw/zinc/79/90/33/551799033.db2.gz DMEQTYUXDWUOIK-RZNYTTDSSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000002239431 551799032 /nfs/dbraw/zinc/79/90/32/551799032.db2.gz DMEQTYUXDWUOIK-RZNYTTDSSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000002450440 552123048 /nfs/dbraw/zinc/12/30/48/552123048.db2.gz MVRFQLHSZBCHKP-XITLKHQFSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002450440 552123046 /nfs/dbraw/zinc/12/30/46/552123046.db2.gz MVRFQLHSZBCHKP-XITLKHQFSA-N 1 2 501.326 3.641 50 5 KHBALO O=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003017426 552261055 /nfs/dbraw/zinc/26/10/55/552261055.db2.gz ASWWIJZCKSFRRK-UHFFFAOYSA-N 1 2 500.964 3.580 50 5 KHBALO NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccc(Br)cc3c3[nH+]c4ccccc4n32)cc1 ZINC000006296815 552579343 /nfs/dbraw/zinc/57/93/43/552579343.db2.gz YTDUDFKYXSCNLJ-UHFFFAOYSA-N 1 2 570.494 3.897 50 5 KHBALO O=C(c1ccc(N2CCN(c3nc(NC4CCCC4)c4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000009805943 553308735 /nfs/dbraw/zinc/30/87/35/553308735.db2.gz SCKASELGKOMTKM-UHFFFAOYSA-N 1 2 531.617 3.692 50 5 KHBALO O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CCN(c2cccc[nH+]2)CC1 ZINC000009860252 553313809 /nfs/dbraw/zinc/31/38/09/553313809.db2.gz AOGPNPGJNIAZDE-UHFFFAOYSA-N 1 2 517.597 3.659 50 5 KHBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3ncnc4sc5c(c43)CCCC5)c([N+](=O)[O-])c2)CC1 ZINC000012634817 553406303 /nfs/dbraw/zinc/40/63/03/553406303.db2.gz PKTDYSITAIRKGJ-UHFFFAOYSA-N 1 2 505.647 3.566 50 5 KHBALO CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000012980862 553431412 /nfs/dbraw/zinc/43/14/12/553431412.db2.gz MWIWPZQFRCAXLJ-QNBZTBGESA-N 1 2 517.051 3.957 50 5 KHBALO CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000012980864 553431427 /nfs/dbraw/zinc/43/14/27/553431427.db2.gz MWIWPZQFRCAXLJ-PABBZOGXSA-N 1 2 517.051 3.957 50 5 KHBALO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013128691 553450016 /nfs/dbraw/zinc/45/00/16/553450016.db2.gz XHBPWAYTHRNPGI-UHFFFAOYSA-N 1 2 522.508 3.532 50 5 KHBALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000013810964 553492415 /nfs/dbraw/zinc/49/24/15/553492415.db2.gz JRXNTGVUXRNFSS-NCZAXEGCSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000013810964 553492414 /nfs/dbraw/zinc/49/24/14/553492414.db2.gz JRXNTGVUXRNFSS-NCZAXEGCSA-N 1 2 508.534 3.918 50 5 KHBALO O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944809 553521961 /nfs/dbraw/zinc/52/19/61/553521961.db2.gz GIGRYAROVNOOBB-YWEHKCAJSA-N 1 2 511.538 3.951 50 5 KHBALO O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944809 553521959 /nfs/dbraw/zinc/52/19/59/553521959.db2.gz GIGRYAROVNOOBB-YWEHKCAJSA-N 1 2 511.538 3.951 50 5 KHBALO O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944811 553521891 /nfs/dbraw/zinc/52/18/91/553521891.db2.gz GIGRYAROVNOOBB-UFHPHHKVSA-N 1 2 511.538 3.951 50 5 KHBALO O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944811 553521889 /nfs/dbraw/zinc/52/18/89/553521889.db2.gz GIGRYAROVNOOBB-UFHPHHKVSA-N 1 2 511.538 3.951 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccccc1 ZINC000015974783 553547839 /nfs/dbraw/zinc/54/78/39/553547839.db2.gz APYOWEFPEDOEQV-LIONHTAISA-N 1 2 510.506 3.758 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccccc1 ZINC000015974783 553547838 /nfs/dbraw/zinc/54/78/38/553547838.db2.gz APYOWEFPEDOEQV-LIONHTAISA-N 1 2 510.506 3.758 50 5 KHBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000016000284 553549676 /nfs/dbraw/zinc/54/96/76/553549676.db2.gz MVRFQLHSZBCHKP-XQNUDUSMSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000284 553549675 /nfs/dbraw/zinc/54/96/75/553549675.db2.gz MVRFQLHSZBCHKP-XQNUDUSMSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000016000784 553549890 /nfs/dbraw/zinc/54/98/90/553549890.db2.gz YWNCDVPSHHKFET-DDOIHHOZSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000784 553549889 /nfs/dbraw/zinc/54/98/89/553549889.db2.gz YWNCDVPSHHKFET-DDOIHHOZSA-N 1 2 501.326 3.641 50 5 KHBALO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016007537 553550237 /nfs/dbraw/zinc/55/02/37/553550237.db2.gz FLDGCYRJHLDZTC-QUMGSSFMSA-N 1 2 509.518 3.997 50 5 KHBALO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016007537 553550236 /nfs/dbraw/zinc/55/02/36/553550236.db2.gz FLDGCYRJHLDZTC-QUMGSSFMSA-N 1 2 509.518 3.997 50 5 KHBALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000016011521 553550774 /nfs/dbraw/zinc/55/07/74/553550774.db2.gz DMEQTYUXDWUOIK-GXQHJZMOSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000016011521 553550773 /nfs/dbraw/zinc/55/07/73/553550773.db2.gz DMEQTYUXDWUOIK-GXQHJZMOSA-N 1 2 508.534 3.918 50 5 KHBALO O=C(c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1 ZINC000019372075 553614547 /nfs/dbraw/zinc/61/45/47/553614547.db2.gz FFOMDQZLQSTUOU-UHFFFAOYSA-N 1 2 527.625 3.511 50 5 KHBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1 ZINC000023452425 553782747 /nfs/dbraw/zinc/78/27/47/553782747.db2.gz QMDCTZXUIWOIJW-VWLOTQADSA-N 1 2 517.554 3.986 50 5 KHBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1 ZINC000023452429 553782766 /nfs/dbraw/zinc/78/27/66/553782766.db2.gz QMDCTZXUIWOIJW-RUZDIDTESA-N 1 2 517.554 3.986 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c2c1C ZINC000027534498 553832601 /nfs/dbraw/zinc/83/26/01/553832601.db2.gz HIRQIWBBMIEMOW-UHFFFAOYSA-N 1 2 505.560 3.890 50 5 KHBALO Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCC[NH+]3CCOCC3)c2)cc1 ZINC000034685518 553986587 /nfs/dbraw/zinc/98/65/87/553986587.db2.gz WJGPUKFNXCXZRO-UHFFFAOYSA-N 1 2 516.598 3.741 50 5 KHBALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2 ZINC000034756433 553999457 /nfs/dbraw/zinc/99/94/57/553999457.db2.gz XETKGUSBZNCUAX-UHFFFAOYSA-N 1 2 515.618 3.674 50 5 KHBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788218 554005795 /nfs/dbraw/zinc/00/57/95/554005795.db2.gz KMGNKHZSTPCRMM-RUZDIDTESA-N 1 2 508.575 3.728 50 5 KHBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788218 554005792 /nfs/dbraw/zinc/00/57/92/554005792.db2.gz KMGNKHZSTPCRMM-RUZDIDTESA-N 1 2 508.575 3.728 50 5 KHBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788222 554005877 /nfs/dbraw/zinc/00/58/77/554005877.db2.gz KMGNKHZSTPCRMM-VWLOTQADSA-N 1 2 508.575 3.728 50 5 KHBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788222 554005875 /nfs/dbraw/zinc/00/58/75/554005875.db2.gz KMGNKHZSTPCRMM-VWLOTQADSA-N 1 2 508.575 3.728 50 5 KHBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788225 554005703 /nfs/dbraw/zinc/00/57/03/554005703.db2.gz ZXUGCWXVWRRFDD-RUZDIDTESA-N 1 2 508.575 3.728 50 5 KHBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788225 554005700 /nfs/dbraw/zinc/00/57/00/554005700.db2.gz ZXUGCWXVWRRFDD-RUZDIDTESA-N 1 2 508.575 3.728 50 5 KHBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788230 554005869 /nfs/dbraw/zinc/00/58/69/554005869.db2.gz ZXUGCWXVWRRFDD-VWLOTQADSA-N 1 2 508.575 3.728 50 5 KHBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788230 554005867 /nfs/dbraw/zinc/00/58/67/554005867.db2.gz ZXUGCWXVWRRFDD-VWLOTQADSA-N 1 2 508.575 3.728 50 5 KHBALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000034808479 554009415 /nfs/dbraw/zinc/00/94/15/554009415.db2.gz JRXNTGVUXRNFSS-AHFVTIBXSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000034808479 554009412 /nfs/dbraw/zinc/00/94/12/554009412.db2.gz JRXNTGVUXRNFSS-AHFVTIBXSA-N 1 2 508.534 3.918 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccccc1 ZINC000035828307 554079155 /nfs/dbraw/zinc/07/91/55/554079155.db2.gz APYOWEFPEDOEQV-NDBXHCKUSA-N 1 2 510.506 3.758 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccccc1 ZINC000035828307 554079150 /nfs/dbraw/zinc/07/91/50/554079150.db2.gz APYOWEFPEDOEQV-NDBXHCKUSA-N 1 2 510.506 3.758 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035843257 554081675 /nfs/dbraw/zinc/08/16/75/554081675.db2.gz MVRFQLHSZBCHKP-VGHKVXAASA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843257 554081672 /nfs/dbraw/zinc/08/16/72/554081672.db2.gz MVRFQLHSZBCHKP-VGHKVXAASA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035843315 554081997 /nfs/dbraw/zinc/08/19/97/554081997.db2.gz YWNCDVPSHHKFET-ZHSNQQFMSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843315 554081992 /nfs/dbraw/zinc/08/19/92/554081992.db2.gz YWNCDVPSHHKFET-ZHSNQQFMSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CC[NH+]2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000035844737 554083384 /nfs/dbraw/zinc/08/33/84/554083384.db2.gz MUQAUYLYKBQOCP-UHFFFAOYSA-N 1 2 520.630 3.902 50 5 KHBALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000035844737 554083381 /nfs/dbraw/zinc/08/33/81/554083381.db2.gz MUQAUYLYKBQOCP-UHFFFAOYSA-N 1 2 520.630 3.902 50 5 KHBALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000035844737 554083377 /nfs/dbraw/zinc/08/33/77/554083377.db2.gz MUQAUYLYKBQOCP-UHFFFAOYSA-N 1 2 520.630 3.902 50 5 KHBALO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035851488 554083515 /nfs/dbraw/zinc/08/35/15/554083515.db2.gz FLDGCYRJHLDZTC-QYOOZWMWSA-N 1 2 509.518 3.997 50 5 KHBALO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035851488 554083510 /nfs/dbraw/zinc/08/35/10/554083510.db2.gz FLDGCYRJHLDZTC-QYOOZWMWSA-N 1 2 509.518 3.997 50 5 KHBALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000035851860 554084086 /nfs/dbraw/zinc/08/40/86/554084086.db2.gz DMEQTYUXDWUOIK-PJKQZJAASA-N 1 2 508.534 3.918 50 5 KHBALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035851860 554084084 /nfs/dbraw/zinc/08/40/84/554084084.db2.gz DMEQTYUXDWUOIK-PJKQZJAASA-N 1 2 508.534 3.918 50 5 KHBALO Cc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000035888163 554089164 /nfs/dbraw/zinc/08/91/64/554089164.db2.gz WAKXUGLJNLYIMA-UHFFFAOYSA-N 1 2 519.986 3.896 50 5 KHBALO COc1cc(OC)cc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4sccn34)CC2)c1 ZINC000035893144 554091404 /nfs/dbraw/zinc/09/14/04/554091404.db2.gz WVCGZHNIEKZIMD-UHFFFAOYSA-N 1 2 507.572 3.946 50 5 KHBALO Cc1cccc2c1NC(=O)[C@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000036315256 554219664 /nfs/dbraw/zinc/21/96/64/554219664.db2.gz DMEQTYUXDWUOIK-JMBFNUQRSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1cccc2c1NC(=O)[C@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000036315256 554219661 /nfs/dbraw/zinc/21/96/61/554219661.db2.gz DMEQTYUXDWUOIK-JMBFNUQRSA-N 1 2 508.534 3.918 50 5 KHBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000049741681 554324868 /nfs/dbraw/zinc/32/48/68/554324868.db2.gz JFQBHQHEJPOBSJ-WLGONLEPSA-N 1 2 512.497 3.749 50 5 KHBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000049741681 554324865 /nfs/dbraw/zinc/32/48/65/554324865.db2.gz JFQBHQHEJPOBSJ-WLGONLEPSA-N 1 2 512.497 3.749 50 5 KHBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000049885723 554326671 /nfs/dbraw/zinc/32/66/71/554326671.db2.gz JFQBHQHEJPOBSJ-PTRUDAKASA-N 1 2 512.497 3.749 50 5 KHBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000049885723 554326668 /nfs/dbraw/zinc/32/66/68/554326668.db2.gz JFQBHQHEJPOBSJ-PTRUDAKASA-N 1 2 512.497 3.749 50 5 KHBALO CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000063453808 554509197 /nfs/dbraw/zinc/50/91/97/554509197.db2.gz BXOCOQRWTJDWBQ-UHFFFAOYSA-N 1 2 506.559 3.591 50 5 KHBALO CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000097674278 1066841814 /nfs/dbraw/zinc/84/18/14/1066841814.db2.gz MWIWPZQFRCAXLJ-ZQAYIGKJSA-N 1 2 517.051 3.957 50 5 KHBALO CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000097674280 1066841945 /nfs/dbraw/zinc/84/19/45/1066841945.db2.gz MWIWPZQFRCAXLJ-HUPBUCHYSA-N 1 2 517.051 3.957 50 5 KHBALO CN1CCN(S(=O)(=O)c2ccc(N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000097982531 554003076 /nfs/dbraw/zinc/00/30/76/554003076.db2.gz HKQKYAVVGYUMEZ-UHFFFAOYSA-N 1 2 571.650 3.721 50 5 KHBALO COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007989 554065331 /nfs/dbraw/zinc/06/53/31/554065331.db2.gz QDMPLIBLICXHAK-VAVYLYDRSA-N 1 2 576.009 3.773 50 5 KHBALO COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007989 554065328 /nfs/dbraw/zinc/06/53/28/554065328.db2.gz QDMPLIBLICXHAK-VAVYLYDRSA-N 1 2 576.009 3.773 50 5 KHBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007990 554065348 /nfs/dbraw/zinc/06/53/48/554065348.db2.gz QDMPLIBLICXHAK-IRPSRAIASA-N 1 2 576.009 3.773 50 5 KHBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007990 554065347 /nfs/dbraw/zinc/06/53/47/554065347.db2.gz QDMPLIBLICXHAK-IRPSRAIASA-N 1 2 576.009 3.773 50 5 KHBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101251707 554694231 /nfs/dbraw/zinc/69/42/31/554694231.db2.gz FBISLLCKZFNMJC-QYOOZWMWSA-N 1 2 523.501 3.717 50 5 KHBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101251707 554694229 /nfs/dbraw/zinc/69/42/29/554694229.db2.gz FBISLLCKZFNMJC-QYOOZWMWSA-N 1 2 523.501 3.717 50 5 KHBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101251711 554694251 /nfs/dbraw/zinc/69/42/51/554694251.db2.gz FBISLLCKZFNMJC-QUMGSSFMSA-N 1 2 523.501 3.717 50 5 KHBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101251711 554694249 /nfs/dbraw/zinc/69/42/49/554694249.db2.gz FBISLLCKZFNMJC-QUMGSSFMSA-N 1 2 523.501 3.717 50 5 KHBALO O=C1[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486071 554785371 /nfs/dbraw/zinc/78/53/71/554785371.db2.gz YBOGDGXWQYJNPS-KBADEGBASA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486071 554785368 /nfs/dbraw/zinc/78/53/68/554785368.db2.gz YBOGDGXWQYJNPS-KBADEGBASA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486074 554785280 /nfs/dbraw/zinc/78/52/80/554785280.db2.gz YBOGDGXWQYJNPS-KYDPCDFDSA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486074 554785279 /nfs/dbraw/zinc/78/52/79/554785279.db2.gz YBOGDGXWQYJNPS-KYDPCDFDSA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486077 554785266 /nfs/dbraw/zinc/78/52/66/554785266.db2.gz YBOGDGXWQYJNPS-GYJOCFJSSA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486077 554785264 /nfs/dbraw/zinc/78/52/64/554785264.db2.gz YBOGDGXWQYJNPS-GYJOCFJSSA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486081 554785256 /nfs/dbraw/zinc/78/52/56/554785256.db2.gz YBOGDGXWQYJNPS-GDQXJVMJSA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486081 554785253 /nfs/dbraw/zinc/78/52/53/554785253.db2.gz YBOGDGXWQYJNPS-GDQXJVMJSA-N 1 2 553.962 3.788 50 5 KHBALO COc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1 ZINC000101727683 554833068 /nfs/dbraw/zinc/83/30/68/554833068.db2.gz BPNXGGZTIJVTBW-UHFFFAOYSA-N 1 2 532.022 3.765 50 5 KHBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000102986159 555190718 /nfs/dbraw/zinc/19/07/18/555190718.db2.gz OOVCKJSDUZYNOR-UHFFFAOYSA-N 1 2 558.607 3.806 50 5 KHBALO O=C(CN(CCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccco1)Cc1ccccc1 ZINC000103040703 555225075 /nfs/dbraw/zinc/22/50/75/555225075.db2.gz LLUQTNQDQZZZBB-UHFFFAOYSA-N 1 2 591.086 3.783 50 5 KHBALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000103059338 555239635 /nfs/dbraw/zinc/23/96/35/555239635.db2.gz LHMWASDDDKHYSN-WINIVTDRSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000103059338 555239632 /nfs/dbraw/zinc/23/96/32/555239632.db2.gz LHMWASDDDKHYSN-WINIVTDRSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)C2)cc1 ZINC000103059341 555239653 /nfs/dbraw/zinc/23/96/53/555239653.db2.gz LHMWASDDDKHYSN-PPHZAIPVSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)C2)cc1 ZINC000103059341 555239652 /nfs/dbraw/zinc/23/96/52/555239652.db2.gz LHMWASDDDKHYSN-PPHZAIPVSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1 ZINC000103097833 555274837 /nfs/dbraw/zinc/27/48/37/555274837.db2.gz BHFRRHCKJOHMIM-WINIVTDRSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1 ZINC000103097833 555274834 /nfs/dbraw/zinc/27/48/34/555274834.db2.gz BHFRRHCKJOHMIM-WINIVTDRSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)cc1 ZINC000103097836 555274848 /nfs/dbraw/zinc/27/48/48/555274848.db2.gz BHFRRHCKJOHMIM-PPHZAIPVSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)cc1 ZINC000103097836 555274845 /nfs/dbraw/zinc/27/48/45/555274845.db2.gz BHFRRHCKJOHMIM-PPHZAIPVSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000103193402 555334292 /nfs/dbraw/zinc/33/42/92/555334292.db2.gz AJFNXXRYKMDDHU-UHFFFAOYSA-N 1 2 603.680 3.636 50 5 KHBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000103363318 555365575 /nfs/dbraw/zinc/36/55/75/555365575.db2.gz HYXSQVABBWQUTP-RUZDIDTESA-N 1 2 579.075 3.929 50 5 KHBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000103363318 555365573 /nfs/dbraw/zinc/36/55/73/555365573.db2.gz HYXSQVABBWQUTP-RUZDIDTESA-N 1 2 579.075 3.929 50 5 KHBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000103363320 555365584 /nfs/dbraw/zinc/36/55/84/555365584.db2.gz HYXSQVABBWQUTP-VWLOTQADSA-N 1 2 579.075 3.929 50 5 KHBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000103363320 555365582 /nfs/dbraw/zinc/36/55/82/555365582.db2.gz HYXSQVABBWQUTP-VWLOTQADSA-N 1 2 579.075 3.929 50 5 KHBALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1 ZINC000105059971 571390512 /nfs/dbraw/zinc/39/05/12/571390512.db2.gz BHFRRHCKJOHMIM-XHCCPWGMSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1 ZINC000105059971 571390511 /nfs/dbraw/zinc/39/05/11/571390511.db2.gz BHFRRHCKJOHMIM-XHCCPWGMSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000105060212 571390698 /nfs/dbraw/zinc/39/06/98/571390698.db2.gz LHMWASDDDKHYSN-XHCCPWGMSA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000105060212 571390696 /nfs/dbraw/zinc/39/06/96/571390696.db2.gz LHMWASDDDKHYSN-XHCCPWGMSA-N 1 2 534.638 3.986 50 5 KHBALO O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000108522812 571425931 /nfs/dbraw/zinc/42/59/31/571425931.db2.gz YBOGDGXWQYJNPS-PTCCMZDBSA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000108522812 571425929 /nfs/dbraw/zinc/42/59/29/571425929.db2.gz YBOGDGXWQYJNPS-PTCCMZDBSA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000108522815 571425897 /nfs/dbraw/zinc/42/58/97/571425897.db2.gz YBOGDGXWQYJNPS-JLOCYCDASA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000108522815 571425896 /nfs/dbraw/zinc/42/58/96/571425896.db2.gz YBOGDGXWQYJNPS-JLOCYCDASA-N 1 2 553.962 3.788 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000138077219 571450797 /nfs/dbraw/zinc/45/07/97/571450797.db2.gz YWNCDVPSHHKFET-FXKZBUDASA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138077219 571450796 /nfs/dbraw/zinc/45/07/96/571450796.db2.gz YWNCDVPSHHKFET-FXKZBUDASA-N 1 2 501.326 3.641 50 5 KHBALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)C2)cc1 ZINC000169677652 571555014 /nfs/dbraw/zinc/55/50/14/571555014.db2.gz LHMWASDDDKHYSN-UZTOHYMASA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)C2)cc1 ZINC000169677652 571555011 /nfs/dbraw/zinc/55/50/11/571555011.db2.gz LHMWASDDDKHYSN-UZTOHYMASA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)cc1 ZINC000169677808 571555340 /nfs/dbraw/zinc/55/53/40/571555340.db2.gz BHFRRHCKJOHMIM-UZTOHYMASA-N 1 2 534.638 3.986 50 5 KHBALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)cc1 ZINC000169677808 571555339 /nfs/dbraw/zinc/55/53/39/571555339.db2.gz BHFRRHCKJOHMIM-UZTOHYMASA-N 1 2 534.638 3.986 50 5 KHBALO O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226939189 572146189 /nfs/dbraw/zinc/14/61/89/572146189.db2.gz YBOGDGXWQYJNPS-XSKUOYIVSA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226939189 572146184 /nfs/dbraw/zinc/14/61/84/572146184.db2.gz YBOGDGXWQYJNPS-XSKUOYIVSA-N 1 2 553.962 3.788 50 5 KHBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000229600237 572155034 /nfs/dbraw/zinc/15/50/34/572155034.db2.gz JFQBHQHEJPOBSJ-DIMQNKOASA-N 1 2 512.497 3.749 50 5 KHBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000229600237 572155030 /nfs/dbraw/zinc/15/50/30/572155030.db2.gz JFQBHQHEJPOBSJ-DIMQNKOASA-N 1 2 512.497 3.749 50 5 KHBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045689 572181867 /nfs/dbraw/zinc/18/18/67/572181867.db2.gz QDMPLIBLICXHAK-SVEHJYQDSA-N 1 2 576.009 3.773 50 5 KHBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045689 572181864 /nfs/dbraw/zinc/18/18/64/572181864.db2.gz QDMPLIBLICXHAK-SVEHJYQDSA-N 1 2 576.009 3.773 50 5 KHBALO COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045697 572181911 /nfs/dbraw/zinc/18/19/11/572181911.db2.gz QDMPLIBLICXHAK-ABYGYWHVSA-N 1 2 576.009 3.773 50 5 KHBALO COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045697 572181909 /nfs/dbraw/zinc/18/19/09/572181909.db2.gz QDMPLIBLICXHAK-ABYGYWHVSA-N 1 2 576.009 3.773 50 5 KHBALO O=C1[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000245240508 572214244 /nfs/dbraw/zinc/21/42/44/572214244.db2.gz YBOGDGXWQYJNPS-GRDDUQFASA-N 1 2 553.962 3.788 50 5 KHBALO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000245240508 572214240 /nfs/dbraw/zinc/21/42/40/572214240.db2.gz YBOGDGXWQYJNPS-GRDDUQFASA-N 1 2 553.962 3.788 50 5 KHBALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000245246183 572218632 /nfs/dbraw/zinc/21/86/32/572218632.db2.gz JRXNTGVUXRNFSS-ADTKTOCISA-N 1 2 508.534 3.918 50 5 KHBALO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000245246183 572218629 /nfs/dbraw/zinc/21/86/29/572218629.db2.gz JRXNTGVUXRNFSS-ADTKTOCISA-N 1 2 508.534 3.918 50 5 KHBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247300948 572240914 /nfs/dbraw/zinc/24/09/14/572240914.db2.gz FBISLLCKZFNMJC-POTDNYQPSA-N 1 2 523.501 3.717 50 5 KHBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247300948 572240912 /nfs/dbraw/zinc/24/09/12/572240912.db2.gz FBISLLCKZFNMJC-POTDNYQPSA-N 1 2 523.501 3.717 50 5 KHBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247300958 572240898 /nfs/dbraw/zinc/24/08/98/572240898.db2.gz FBISLLCKZFNMJC-XPGKHFPBSA-N 1 2 523.501 3.717 50 5 KHBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247300958 572240895 /nfs/dbraw/zinc/24/08/95/572240895.db2.gz FBISLLCKZFNMJC-XPGKHFPBSA-N 1 2 523.501 3.717 50 5 KHBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000247313834 572241328 /nfs/dbraw/zinc/24/13/28/572241328.db2.gz JFQBHQHEJPOBSJ-GOUQPXDXSA-N 1 2 512.497 3.749 50 5 KHBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000247313834 572241326 /nfs/dbraw/zinc/24/13/26/572241326.db2.gz JFQBHQHEJPOBSJ-GOUQPXDXSA-N 1 2 512.497 3.749 50 5 KHBALO COc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)c4ccc([N+](=O)[O-])cc4)[N@@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000247873385 572247608 /nfs/dbraw/zinc/24/76/08/572247608.db2.gz FLDGCYRJHLDZTC-BKKFENPESA-N 1 2 509.518 3.997 50 5 KHBALO COc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)c4ccc([N+](=O)[O-])cc4)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000247873385 572247606 /nfs/dbraw/zinc/24/76/06/572247606.db2.gz FLDGCYRJHLDZTC-BKKFENPESA-N 1 2 509.518 3.997 50 5 KHBALO COc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)c4ccc([N+](=O)[O-])cc4)[N@@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000247873386 572247492 /nfs/dbraw/zinc/24/74/92/572247492.db2.gz FLDGCYRJHLDZTC-ROXDYWFKSA-N 1 2 509.518 3.997 50 5 KHBALO COc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)c4ccc([N+](=O)[O-])cc4)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000247873386 572247490 /nfs/dbraw/zinc/24/74/90/572247490.db2.gz FLDGCYRJHLDZTC-ROXDYWFKSA-N 1 2 509.518 3.997 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248115297 572253943 /nfs/dbraw/zinc/25/39/43/572253943.db2.gz APYOWEFPEDOEQV-FQUZAXHOSA-N 1 2 510.506 3.758 50 5 KHBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248115297 572253942 /nfs/dbraw/zinc/25/39/42/572253942.db2.gz APYOWEFPEDOEQV-FQUZAXHOSA-N 1 2 510.506 3.758 50 5 KHBALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000248329606 572258172 /nfs/dbraw/zinc/25/81/72/572258172.db2.gz DMEQTYUXDWUOIK-WYDAKKJLSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000248329606 572258171 /nfs/dbraw/zinc/25/81/71/572258171.db2.gz DMEQTYUXDWUOIK-WYDAKKJLSA-N 1 2 508.534 3.918 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000253487629 572290794 /nfs/dbraw/zinc/29/07/94/572290794.db2.gz MVRFQLHSZBCHKP-CNWOVPGOSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000253487629 572290793 /nfs/dbraw/zinc/29/07/93/572290793.db2.gz MVRFQLHSZBCHKP-CNWOVPGOSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCC[N@H+]21 ZINC000253487630 572290780 /nfs/dbraw/zinc/29/07/80/572290780.db2.gz MVRFQLHSZBCHKP-YWYGCRHHSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000253487630 572290779 /nfs/dbraw/zinc/29/07/79/572290779.db2.gz MVRFQLHSZBCHKP-YWYGCRHHSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@@H]2CCC[N@H+]21 ZINC000253488180 572291404 /nfs/dbraw/zinc/29/14/04/572291404.db2.gz YWNCDVPSHHKFET-ORQYLMBXSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000253488180 572291403 /nfs/dbraw/zinc/29/14/03/572291403.db2.gz YWNCDVPSHHKFET-ORQYLMBXSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000253488181 572291399 /nfs/dbraw/zinc/29/13/99/572291399.db2.gz YWNCDVPSHHKFET-YDSTWLSQSA-N 1 2 501.326 3.641 50 5 KHBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000253488181 572291398 /nfs/dbraw/zinc/29/13/98/572291398.db2.gz YWNCDVPSHHKFET-YDSTWLSQSA-N 1 2 501.326 3.641 50 5 KHBALO CC(C)[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1 ZINC000473113885 562898880 /nfs/dbraw/zinc/89/88/80/562898880.db2.gz KORKKQLDGMHNKO-UHFFFAOYSA-N 1 2 500.499 3.581 50 5 KHBALO