smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c2c(c3cc(OC(=O)CCCC(=O)[O-])ccc3n2C)c(C)c2c1ccnc2C(=O)NCC[NH+](C)C ZINC000001490027 561676252 /nfs/dbraw/zinc/67/62/52/561676252.db2.gz SKUONFDZCWFMMQ-UHFFFAOYSA-N 0 0 504.587 3.948 1 5 KHBFRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1OCC ZINC000002717051 561681020 /nfs/dbraw/zinc/68/10/20/561681020.db2.gz NNORRQXDTWRJPN-QCWLDUFUSA-N 0 0 512.522 3.607 1 5 KHBFRN CO[C@H]1[C@@H](N(C)C(=O)C[NH3+])C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000003924535 561686256 /nfs/dbraw/zinc/68/62/56/561686256.db2.gz SMZYTCQRZVNFFJ-PVAPRNRXSA-N 0 0 523.593 3.552 1 5 KHBFRN Cn1c2ccc3cc2c(=S)c2cc(ccc21)OCCOCCOCCOCCOCCOCCO3 ZINC000005741476 561697986 /nfs/dbraw/zinc/69/79/86/561697986.db2.gz HHNJBDDZFYZPLE-UHFFFAOYSA-N 0 0 503.617 3.915 1 5 KHBFRN Cc1ccc([N+](=O)[O-])c2c(NCCNC(=O)c3cc(C(=O)NCCNc4ccnc5c(C)ccc([N+](=O)[O-])c45)n(C)n3)ccnc12 ZINC000005811712 561698585 /nfs/dbraw/zinc/69/85/85/561698585.db2.gz LRCIQSSOTUORFQ-UHFFFAOYSA-N 0 0 626.634 3.634 1 5 KHBFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(Cl)c([N+](=O)[O-])c3)=NO2)cc1 ZINC000013489928 561716037 /nfs/dbraw/zinc/71/60/37/561716037.db2.gz SMOQZPYLCXSLGB-FQEVSTJZSA-N 0 0 500.920 3.694 1 5 KHBFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(Cl)c([N+](=O)[O-])c3)=NO2)cc1 ZINC000013489929 561716009 /nfs/dbraw/zinc/71/60/09/561716009.db2.gz SMOQZPYLCXSLGB-HXUWFJFHSA-N 0 0 500.920 3.694 1 5 KHBFRN O=C1C[C@@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(CO)c2)N1Cc1cccnc1 ZINC000013521569 561717003 /nfs/dbraw/zinc/71/70/03/561717003.db2.gz SSSXDIKTCGARGT-IEXUWNMDSA-N 0 0 512.360 3.945 1 5 KHBFRN C[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000013559487 561719483 /nfs/dbraw/zinc/71/94/83/561719483.db2.gz PJANTQSJBUANIU-INIZCTEOSA-N 0 0 510.206 3.987 1 5 KHBFRN CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559667 561719612 /nfs/dbraw/zinc/71/96/12/561719612.db2.gz WDEYYJCTUQWQCT-UHFFFAOYSA-N 0 0 524.528 3.699 1 5 KHBFRN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 ZINC000013582307 561720184 /nfs/dbraw/zinc/72/01/84/561720184.db2.gz NWGXAOKKVYGEMQ-KAYWLYCHSA-N 0 0 525.093 3.571 1 5 KHBFRN C[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1 ZINC000013643813 561722414 /nfs/dbraw/zinc/72/24/14/561722414.db2.gz XDMSCJBUSTWQPT-HXUWFJFHSA-N 0 0 503.559 3.619 1 5 KHBFRN C[C@@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1 ZINC000013643824 561722406 /nfs/dbraw/zinc/72/24/06/561722406.db2.gz XDMSCJBUSTWQPT-FQEVSTJZSA-N 0 0 503.559 3.619 1 5 KHBFRN CC(=O)Oc1ccc2c3ccc(OC(C)=O)c4c(=O)cc(OC(C)=O)c(c5c(OC(C)=O)cc(=O)c1c25)c34 ZINC000013650840 561723021 /nfs/dbraw/zinc/72/30/21/561723021.db2.gz SITBIEIPAGVGQQ-UHFFFAOYSA-N 0 0 514.442 3.597 1 5 KHBFRN COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)c1 ZINC000013729616 561725157 /nfs/dbraw/zinc/72/51/57/561725157.db2.gz RJTHMUYAXSEHOP-ZEQRLZLVSA-N 0 0 525.602 3.710 1 5 KHBFRN CCOC(=O)Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O ZINC000013755545 561727079 /nfs/dbraw/zinc/72/70/79/561727079.db2.gz AEPBBLXFTYMALN-UHFFFAOYSA-N 0 0 512.366 3.648 1 5 KHBFRN CN(C(=O)[C@H](Cc1ccc([C@@H](N)NN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1 ZINC000025996366 561765033 /nfs/dbraw/zinc/76/50/33/561765033.db2.gz VHEBKCZPCCYFHX-VMPREFPWSA-N 0 0 545.709 3.704 1 5 KHBFRN CN(C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1 ZINC000025996373 561765047 /nfs/dbraw/zinc/76/50/47/561765047.db2.gz VHEBKCZPCCYFHX-URLMMPGGSA-N 0 0 545.709 3.704 1 5 KHBFRN CC(C)[C@@H](NC(=O)Cn1c(=O)c(NC(=O)OCc2ccccc2)cnc1-c1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F ZINC000026017633 561766437 /nfs/dbraw/zinc/76/64/37/561766437.db2.gz ODLRISNJPYHISY-OAQYLSRUSA-N 0 0 575.500 3.839 1 5 KHBFRN CC(C)[C@H](NC(=O)Cn1c(=O)c(NC(=O)OCc2ccccc2)cnc1-c1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F ZINC000026017640 561766453 /nfs/dbraw/zinc/76/64/53/561766453.db2.gz ODLRISNJPYHISY-NRFANRHFSA-N 0 0 575.500 3.839 1 5 KHBFRN CCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCC ZINC000026188270 561773079 /nfs/dbraw/zinc/77/30/79/561773079.db2.gz POURTMZUHGGLAM-JWQCQUIFSA-N 0 0 719.770 3.958 1 5 KHBFRN CCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCC ZINC000026188274 561773030 /nfs/dbraw/zinc/77/30/30/561773030.db2.gz POURTMZUHGGLAM-RPBOFIJWSA-N 0 0 719.770 3.958 1 5 KHBFRN CCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCC ZINC000026188279 561773053 /nfs/dbraw/zinc/77/30/53/561773053.db2.gz POURTMZUHGGLAM-LOSJGSFVSA-N 0 0 719.770 3.958 1 5 KHBFRN CCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCC ZINC000026188284 561773036 /nfs/dbraw/zinc/77/30/36/561773036.db2.gz POURTMZUHGGLAM-DQEYMECFSA-N 0 0 719.770 3.958 1 5 KHBFRN Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)OCCCC(=O)[O-])ccc1n2C ZINC000026276146 561778336 /nfs/dbraw/zinc/77/83/36/561778336.db2.gz CWFZQSPFEBPFIP-UHFFFAOYSA-N 0 0 506.559 3.860 1 5 KHBFRN O=C1C[C@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(CO)c2)N1Cc1cccnc1 ZINC000026492634 561793658 /nfs/dbraw/zinc/79/36/58/561793658.db2.gz SSSXDIKTCGARGT-FOVJLYNBSA-N 0 0 512.360 3.945 1 5 KHBFRN C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)[C@H]2CC[C@@H]1CCC2 ZINC000026662754 717114185 /nfs/dbraw/zinc/11/41/85/717114185.db2.gz WTFMCEXVAITAAK-JSCZQJHCSA-O 0 0 557.545 3.986 1 5 KHBFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2ccc([N+](=O)[O-])cc21)CCC(N)=O ZINC000026674770 561813624 /nfs/dbraw/zinc/81/36/24/561813624.db2.gz ZSHSSGLQUYAHTA-YXFGCGRZSA-N 0 0 712.804 3.859 1 5 KHBFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2cc([N+](=O)[O-])ccc21)CCC(N)=O ZINC000026675058 561813771 /nfs/dbraw/zinc/81/37/71/561813771.db2.gz HVIYSZCRFBWYAO-BAHUSHRSSA-N 0 0 712.804 3.859 1 5 KHBFRN CC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CC ZINC000026816435 561820281 /nfs/dbraw/zinc/82/02/81/561820281.db2.gz FSOHMFCAJUTNFT-MHOPESGUSA-N 0 0 719.770 3.955 1 5 KHBFRN COc1c2c(c(-c3c4c(c(OC)c(Br)c3C(=O)OCC[N+](C)(C)C)OCO4)c(C(=O)[O-])c1Br)OCO2 ZINC000026816610 561820407 /nfs/dbraw/zinc/82/04/07/561820407.db2.gz LPSLTOFLDCOMLQ-UHFFFAOYSA-O 0 0 634.250 3.914 1 5 KHBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@]1(C(=O)NCC2(c3ccccn3)CCS(=O)(=O)CC2)CCc2[nH]c3ccccc3c2C1 ZINC000026829671 561822747 /nfs/dbraw/zinc/82/27/47/561822747.db2.gz ZBWXVZRLDRIDFW-HKBQPEDESA-N 0 0 616.700 3.783 1 5 KHBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@]1(C(=O)NCC2(c3ccccn3)CCS(=O)(=O)CC2)CCc2[nH]c3ccccc3c2C1 ZINC000026829675 561822732 /nfs/dbraw/zinc/82/27/32/561822732.db2.gz ZBWXVZRLDRIDFW-WJOKGBTCSA-N 0 0 616.700 3.783 1 5 KHBFRN CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1[N+](=O)[O-] ZINC000026939100 561827963 /nfs/dbraw/zinc/82/79/63/561827963.db2.gz KBBXXVKUKBWTIG-BDYUSTAISA-N 0 0 559.692 3.820 1 5 KHBFRN O=C([O-])[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000026977652 561831041 /nfs/dbraw/zinc/83/10/41/561831041.db2.gz SWBDFMZTUOWZHG-VWLOTQADSA-N 0 0 541.520 3.918 1 5 KHBFRN O=C([O-])[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000026977660 561831026 /nfs/dbraw/zinc/83/10/26/561831026.db2.gz SWBDFMZTUOWZHG-RUZDIDTESA-N 0 0 541.520 3.918 1 5 KHBFRN COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564404 561871847 /nfs/dbraw/zinc/87/18/47/561871847.db2.gz YSNYWXWAQFVCJP-HHHXNRCGSA-N 0 0 576.650 3.627 1 5 KHBFRN COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564407 561871838 /nfs/dbraw/zinc/87/18/38/561871838.db2.gz YSNYWXWAQFVCJP-MHZLTWQESA-N 0 0 576.650 3.627 1 5 KHBFRN O=[N+]([O-])c1ccc(-c2nnn(CC(I)=C(I)I)n2)cc1 ZINC000027641716 561875447 /nfs/dbraw/zinc/87/54/47/561875447.db2.gz OTPCOMAJPVMMID-UHFFFAOYSA-N 0 0 608.903 3.722 1 5 KHBFRN COC(=O)c1cc([N+](=O)[O-])cn1CC(I)=C(I)I ZINC000027646622 561875916 /nfs/dbraw/zinc/87/59/16/561875916.db2.gz ZNLNXGYKLBEOMD-UHFFFAOYSA-N 0 0 587.877 3.657 1 5 KHBFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000027656501 561877623 /nfs/dbraw/zinc/87/76/23/561877623.db2.gz IXSWGSBIIPUDTB-POGMCJGDSA-N 0 0 629.615 3.531 1 5 KHBFRN Cc1cc2nc(CN(C)C)[nH]c(=O)c2cc1CN(C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1 ZINC000027747688 561883099 /nfs/dbraw/zinc/88/30/99/561883099.db2.gz PIJPGQUAFGYGMW-UHFFFAOYSA-N 0 0 532.576 3.907 1 5 KHBFRN CSCCNS(=O)(=O)c1ccc(NNC(=S)N2CCC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000027766006 561884611 /nfs/dbraw/zinc/88/46/11/561884611.db2.gz WLCOKZLFXYCUEZ-XMMPIXPASA-N 0 0 628.802 3.808 1 5 KHBFRN CSCCNS(=O)(=O)c1ccc(NNC(=S)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000027768490 561884902 /nfs/dbraw/zinc/88/49/02/561884902.db2.gz WLCOKZLFXYCUEZ-DEOSSOPVSA-N 0 0 628.802 3.808 1 5 KHBFRN CC(=O)N(Cc1ccccc1[N+](=O)[O-])C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1 ZINC000027853350 561886218 /nfs/dbraw/zinc/88/62/18/561886218.db2.gz FQKOMYRVAJEDBJ-HHHXNRCGSA-N 0 0 568.678 3.974 1 5 KHBFRN CC(=O)N(Cc1ccccc1[N+](=O)[O-])C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1 ZINC000027853358 561886184 /nfs/dbraw/zinc/88/61/84/561886184.db2.gz FQKOMYRVAJEDBJ-MHZLTWQESA-N 0 0 568.678 3.974 1 5 KHBFRN O=c1[nH][nH]c(=O)c2c1cc1c(I)cc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 ZINC000028113145 561903398 /nfs/dbraw/zinc/90/33/98/561903398.db2.gz JCPXXWSPWGQXSN-UHFFFAOYSA-N 0 0 502.220 3.511 1 5 KHBFRN CC[C@@]1(OC(=O)COc2ccc([N+](=O)[O-])cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000028243143 561910591 /nfs/dbraw/zinc/91/05/91/561910591.db2.gz ZILFZOIYIPXROA-NDEPHWFRSA-N 0 0 527.489 3.618 1 5 KHBFRN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1 ZINC000028371859 561918479 /nfs/dbraw/zinc/91/84/79/561918479.db2.gz NWGXAOKKVYGEMQ-RRPNLBNLSA-N 0 0 525.093 3.571 1 5 KHBFRN COc1cc2c(cc1OCCNC(=O)c1cccc3c(=O)c4ccccc4[nH]c13)N=C[C@@H]1CCCN1C2=O ZINC000028376729 561919374 /nfs/dbraw/zinc/91/93/74/561919374.db2.gz YCRYBYPWZUDIPN-KRWDZBQOSA-N 0 0 510.550 3.819 1 5 KHBFRN O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@@H]1O ZINC000028471942 561927054 /nfs/dbraw/zinc/92/70/54/561927054.db2.gz DWXJZYOAYLKQST-BHKIHXDASA-N 0 0 596.461 3.849 1 5 KHBFRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028472761 561927244 /nfs/dbraw/zinc/92/72/44/561927244.db2.gz APESTHUDNBUUAQ-QKDODKLFSA-N 0 0 645.157 3.512 1 5 KHBFRN O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@H]1O ZINC000028474401 561927589 /nfs/dbraw/zinc/92/75/89/561927589.db2.gz LEHQLDQOIPATGT-LMAIIVCMSA-N 0 0 578.471 3.552 1 5 KHBFRN O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1O ZINC000028474404 561927601 /nfs/dbraw/zinc/92/76/01/561927601.db2.gz LEHQLDQOIPATGT-NAERRPDVSA-N 0 0 578.471 3.552 1 5 KHBFRN NC(=O)c1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c([N+](=O)[O-])c1C(N)=O ZINC000028521132 561929181 /nfs/dbraw/zinc/92/91/81/561929181.db2.gz SPSBMZOSIBQRCH-CRDHKZEPSA-N 0 0 600.628 3.879 1 5 KHBFRN CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 ZINC000028656241 561946857 /nfs/dbraw/zinc/94/68/57/561946857.db2.gz YZEULPALRJHDQV-MBDNFAEBSA-N 0 0 511.449 3.941 1 5 KHBFRN CN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1 ZINC000028707012 561949932 /nfs/dbraw/zinc/94/99/32/561949932.db2.gz JHUKJMFMSFZCSW-KISUKSLOSA-N 0 0 578.409 3.834 1 5 KHBFRN O=C(Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1[N+](=O)[O-] ZINC000028713073 561953776 /nfs/dbraw/zinc/95/37/76/561953776.db2.gz VDJMLFCOCKKSFT-NDEPHWFRSA-N 0 0 581.555 3.566 1 5 KHBFRN O=C(Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1[N+](=O)[O-] ZINC000028713074 561953751 /nfs/dbraw/zinc/95/37/51/561953751.db2.gz VDJMLFCOCKKSFT-MUUNZHRXSA-N 0 0 581.555 3.566 1 5 KHBFRN O=C(Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000028713075 561953770 /nfs/dbraw/zinc/95/37/70/561953770.db2.gz YWIPTMFSINJUNZ-NDEPHWFRSA-N 0 0 581.555 3.566 1 5 KHBFRN O=C(Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000028713076 561953734 /nfs/dbraw/zinc/95/37/34/561953734.db2.gz YWIPTMFSINJUNZ-MUUNZHRXSA-N 0 0 581.555 3.566 1 5 KHBFRN CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3c(c4cccc(Cl)c41)c1c(c4c5cccc(Cl)c5n2c43)C(=O)NC1=O ZINC000028762431 561958461 /nfs/dbraw/zinc/95/84/61/561958461.db2.gz CVMBLBYULFRRNC-CCNUMVSGSA-N 0 0 552.370 3.913 1 5 KHBFRN CO[C@@H]1[C@H]2CO[C@@H]1[C@H]1[C@@H](O2)n2c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n1c5c32)C(=O)NC4=O ZINC000028764262 561959060 /nfs/dbraw/zinc/95/90/60/561959060.db2.gz VSNLGWYASCQAOY-SFSUPHRBSA-N 0 0 510.462 3.560 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc([N+](=O)[O-])ccc3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028771848 561961498 /nfs/dbraw/zinc/96/14/98/561961498.db2.gz ZYUFVVMRWQDFFL-ZAJAUZIHSA-N 0 0 536.493 3.840 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028970903 561985795 /nfs/dbraw/zinc/98/57/95/561985795.db2.gz PAHVQHBDZMQWNM-VPBXCIAMSA-N 0 0 547.520 3.949 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028970909 561985831 /nfs/dbraw/zinc/98/58/31/561985831.db2.gz PAHVQHBDZMQWNM-OQQNJPJOSA-N 0 0 547.520 3.949 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028970914 561985895 /nfs/dbraw/zinc/98/58/95/561985895.db2.gz PAHVQHBDZMQWNM-UCDDGIFISA-N 0 0 547.520 3.949 1 5 KHBFRN COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028970918 561985902 /nfs/dbraw/zinc/98/59/02/561985902.db2.gz PAHVQHBDZMQWNM-OJJQZRKESA-N 0 0 547.520 3.949 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028970965 561985886 /nfs/dbraw/zinc/98/58/86/561985886.db2.gz VGSJBWYIEOPMMJ-POTDNYQPSA-N 0 0 577.546 3.957 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000028970972 561985900 /nfs/dbraw/zinc/98/59/00/561985900.db2.gz VGSJBWYIEOPMMJ-POYMRFPPSA-N 0 0 577.546 3.957 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028970977 561985887 /nfs/dbraw/zinc/98/58/87/561985887.db2.gz VGSJBWYIEOPMMJ-FATVKVNYSA-N 0 0 577.546 3.957 1 5 KHBFRN COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028970983 561985893 /nfs/dbraw/zinc/98/58/93/561985893.db2.gz VGSJBWYIEOPMMJ-ASDGIDEWSA-N 0 0 577.546 3.957 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028971025 561985905 /nfs/dbraw/zinc/98/59/05/561985905.db2.gz GNXFREBJHBUDDY-VPBXCIAMSA-N 0 0 547.520 3.949 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000028971030 561985878 /nfs/dbraw/zinc/98/58/78/561985878.db2.gz GNXFREBJHBUDDY-OQQNJPJOSA-N 0 0 547.520 3.949 1 5 KHBFRN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028971035 561985880 /nfs/dbraw/zinc/98/58/80/561985880.db2.gz GNXFREBJHBUDDY-UCDDGIFISA-N 0 0 547.520 3.949 1 5 KHBFRN COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028971040 561985883 /nfs/dbraw/zinc/98/58/83/561985883.db2.gz GNXFREBJHBUDDY-OJJQZRKESA-N 0 0 547.520 3.949 1 5 KHBFRN O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3ncc([N+](=O)[O-])n32)CC1 ZINC000029055868 561995012 /nfs/dbraw/zinc/99/50/12/561995012.db2.gz IQPDNNPAWCSXOC-UHFFFAOYSA-N 0 0 527.990 3.562 1 5 KHBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(C)cn21 ZINC000029131923 562003251 /nfs/dbraw/zinc/00/32/51/562003251.db2.gz HRTOQMRBWJRLIH-UHFFFAOYSA-N 0 0 542.570 3.877 1 5 KHBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(OC)ccc(OC)c2[N+](=O)[O-])nc2sc(C)cn21 ZINC000029131927 562003270 /nfs/dbraw/zinc/00/32/70/562003270.db2.gz JELIJKXCWLEFHL-UHFFFAOYSA-N 0 0 542.570 3.877 1 5 KHBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)c(OC)cc2[N+](=O)[O-])nc2sccn21 ZINC000029132439 562003410 /nfs/dbraw/zinc/00/34/10/562003410.db2.gz OFECWBPCFPGYLC-UHFFFAOYSA-N 0 0 528.543 3.569 1 5 KHBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sccn21 ZINC000029132534 562003420 /nfs/dbraw/zinc/00/34/20/562003420.db2.gz SMZFRGYJZKEHFJ-UHFFFAOYSA-N 0 0 528.543 3.569 1 5 KHBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(OC)ccc(OC)c2[N+](=O)[O-])nc2sccn21 ZINC000029132538 562003442 /nfs/dbraw/zinc/00/34/42/562003442.db2.gz BESUGJKFMVXNPX-UHFFFAOYSA-N 0 0 528.543 3.569 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029206889 562005306 /nfs/dbraw/zinc/00/53/06/562005306.db2.gz DVGHBZUWGZXEEF-QNMIOERPSA-N 0 0 534.521 3.812 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccccc3[N+](=O)[O-])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029209640 562005522 /nfs/dbraw/zinc/00/55/22/562005522.db2.gz MREJHNNBUHAQNO-YSQWDHOWSA-N 0 0 534.521 3.812 1 5 KHBFRN CCCn1c2[nH]c(-c3cc(NC(=O)Cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)nn3C)nc2c(=O)n(CCC)c1=O ZINC000029225118 562007998 /nfs/dbraw/zinc/00/79/98/562007998.db2.gz DRTYPFFXHWFIAR-UHFFFAOYSA-N 0 0 600.636 3.775 1 5 KHBFRN C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21)C(=O)NCc1ccccc1 ZINC000029227284 562008483 /nfs/dbraw/zinc/00/84/83/562008483.db2.gz MTMSCELVTMFEIT-HRFSGMKKSA-N 0 0 524.577 3.910 1 5 KHBFRN C[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21)C(=O)NCc1ccccc1 ZINC000029227290 562008510 /nfs/dbraw/zinc/00/85/10/562008510.db2.gz MTMSCELVTMFEIT-DCFHFQCYSA-N 0 0 524.577 3.910 1 5 KHBFRN COCc1ccc2c(c1)c1c3c(c4c5cc(COC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O ZINC000029309189 562011934 /nfs/dbraw/zinc/01/19/34/562011934.db2.gz MDAFGVXLBFQEJH-OJXBSAKDSA-N 0 0 555.587 3.948 1 5 in-vivo KHBFRN COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Br)cc2)[C@@H]1O ZINC000029398346 562019112 /nfs/dbraw/zinc/01/91/12/562019112.db2.gz JFFOXJFVRJVPMX-FUPPJEDESA-N 0 0 533.379 3.959 1 5 KHBFRN CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000029402444 562020019 /nfs/dbraw/zinc/02/00/19/562020019.db2.gz GIPQGBRJIMGNJG-FLBADVGZSA-N 0 0 646.807 3.814 1 5 KHBFRN C[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c3cccc4N(C)C)[C@H]12 ZINC000029468127 562024981 /nfs/dbraw/zinc/02/49/81/562024981.db2.gz FUJNKKUFEJYIOW-YORPTFRRSA-N 0 0 591.690 3.620 1 5 KHBFRN Nc1ncnc2c1ncn2CCOCP(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1 ZINC000029488638 562028933 /nfs/dbraw/zinc/02/89/33/562028933.db2.gz AIVNGYGWQJGKGB-UHFFFAOYSA-N 0 0 543.433 3.826 1 5 KHBFRN CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NCc3cccc([N+](=O)[O-])c3)CC2)c2ccccc21 ZINC000029546117 562029807 /nfs/dbraw/zinc/02/98/07/562029807.db2.gz TYPXYFPMCYFYRE-HHHXNRCGSA-N 0 0 578.691 3.610 1 5 KHBFRN CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccccc3)NCc3cccc([N+](=O)[O-])c3)CC2)c2ccccc21 ZINC000029546120 562029827 /nfs/dbraw/zinc/02/98/27/562029827.db2.gz TYPXYFPMCYFYRE-MHZLTWQESA-N 0 0 578.691 3.610 1 5 KHBFRN C[C@@H](n1cnc2cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029557326 562032313 /nfs/dbraw/zinc/03/23/13/562032313.db2.gz PTSHRJYYCMNCJE-PRAQEBQASA-N 0 0 602.602 3.650 1 5 KHBFRN CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2[N+](=O)[O-])CC1 ZINC000036184834 562050444 /nfs/dbraw/zinc/05/04/44/562050444.db2.gz ZSTREMQKBCZVGE-UHFFFAOYSA-N 0 0 568.681 3.966 1 5 KHBFRN COC(=O)[C@@H]1C[C@]23c4ccccc4N(C)[C@H]2C(C(F)(F)F)=C(c2ccc([N+](=O)[O-])cc2)N=C3N1C(C)=O ZINC000036381844 562059807 /nfs/dbraw/zinc/05/98/07/562059807.db2.gz STOSLYZGNWZDMV-XZOYJPPVSA-N 0 0 514.460 3.831 1 5 KHBFRN COC(=O)[C@@H]1C[C@@]23c4ccccc4N(C)[C@H]2C(C(F)(F)F)=C(c2ccc([N+](=O)[O-])cc2)N=C3N1C(C)=O ZINC000038142317 562063482 /nfs/dbraw/zinc/06/34/82/562063482.db2.gz STOSLYZGNWZDMV-NSXLHWASSA-N 0 0 514.460 3.831 1 5 KHBFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000038143386 562063793 /nfs/dbraw/zinc/06/37/93/562063793.db2.gz HDMIDPZNPAVSCE-SFHVURJKSA-N 0 0 587.563 3.530 1 5 KHBFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000038143387 562063921 /nfs/dbraw/zinc/06/39/21/562063921.db2.gz URBMDGAWDNTJOK-SFHVURJKSA-N 0 0 542.566 3.622 1 5 KHBFRN CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)NC4)O[C@H]1CO ZINC000038151906 562066971 /nfs/dbraw/zinc/06/69/71/562066971.db2.gz FDNDTODTDPFKCS-VZWYKBOVSA-N 0 0 556.402 3.606 1 5 KHBFRN CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccccc2)[C@@H]1c1ncc([N+](=O)[O-])n1C ZINC000040379754 562073304 /nfs/dbraw/zinc/07/33/04/562073304.db2.gz ZVGRWRPIRKEEMR-XMMPIXPASA-N 0 0 509.607 3.998 1 5 KHBFRN CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccccc2)[C@H]1c1ncc([N+](=O)[O-])n1C ZINC000040379755 562073270 /nfs/dbraw/zinc/07/32/70/562073270.db2.gz ZVGRWRPIRKEEMR-DEOSSOPVSA-N 0 0 509.607 3.998 1 5 KHBFRN CCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1 ZINC000040393806 562074110 /nfs/dbraw/zinc/07/41/10/562074110.db2.gz WBLJNTBLCOXPLV-UHFFFAOYSA-N 0 0 501.569 3.812 1 5 KHBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@@H](COCn1nnc2ccccc21)OCc1cccc2ccccc21 ZINC000040395805 562074591 /nfs/dbraw/zinc/07/45/91/562074591.db2.gz TVKLCDYLMWPUFW-HSZRJFAPSA-O 0 0 529.554 3.984 1 5 KHBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@H](COCn1nnc2ccccc21)OCc1cccc2ccccc21 ZINC000040395806 562074571 /nfs/dbraw/zinc/07/45/71/562074571.db2.gz TVKLCDYLMWPUFW-QHCPKHFHSA-O 0 0 529.554 3.984 1 5 KHBFRN COC(=O)[C@@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(C)C ZINC000040848017 562080487 /nfs/dbraw/zinc/08/04/87/562080487.db2.gz KROWIOBSVVOHEX-DEOSSOPVSA-N 0 0 510.550 3.969 1 5 KHBFRN COC(=O)[C@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(C)C ZINC000040848018 562080548 /nfs/dbraw/zinc/08/05/48/562080548.db2.gz KROWIOBSVVOHEX-XMMPIXPASA-N 0 0 510.550 3.969 1 5 KHBFRN CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)c(F)c4)c3[N+](=O)[O-])CC2)n1 ZINC000040865597 562081339 /nfs/dbraw/zinc/08/13/39/562081339.db2.gz PTKUOLRNYVRZEL-UHFFFAOYSA-N 0 0 505.532 3.561 1 5 KHBFRN CC(C)(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1 ZINC000040873675 562081773 /nfs/dbraw/zinc/08/17/73/562081773.db2.gz IZXAWMFOUJIWOK-UHFFFAOYSA-N 0 0 501.569 3.596 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5cccc([N+](=O)[O-])c5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000042803989 562088629 /nfs/dbraw/zinc/08/86/29/562088629.db2.gz UJTDZRSLKUKGDS-GVQBMFDGSA-N 0 0 601.572 3.774 1 5 KHBFRN CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)cc([N+](=O)[O-])c2)CC1 ZINC000043511629 562648816 /nfs/dbraw/zinc/64/88/16/562648816.db2.gz KESQOYFKTYOFSC-UHFFFAOYSA-N 0 0 568.681 3.966 1 5 KHBFRN COC(=O)C=Cc1ccc(C(=O)OCCOc2ccc(Nc3ccc([N+](=O)[O-])c4nc[nH]c(=O)c34)cc2)cc1 ZINC000043544066 562649614 /nfs/dbraw/zinc/64/96/14/562649614.db2.gz XKBLGNLNKKLWMM-PQMHYQBVSA-N 0 0 530.493 3.997 1 5 KHBFRN NS(=O)(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000043587445 562650060 /nfs/dbraw/zinc/65/00/60/562650060.db2.gz GZMAXAFUBOVRGB-YFXJRYMSSA-N 0 0 562.446 3.541 1 5 KHBFRN CO[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)NC4=O)O[C@H]1CO ZINC000043920216 562651234 /nfs/dbraw/zinc/65/12/34/562651234.db2.gz DJEHIHYFWKWDGG-RWLPBZIGSA-N 0 0 612.422 3.817 1 5 KHBFRN CO[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)NC4=O)O[C@H]1CO ZINC000043920218 562651246 /nfs/dbraw/zinc/65/12/46/562651246.db2.gz DJEHIHYFWKWDGG-MGSXLIAGSA-N 0 0 612.422 3.817 1 5 KHBFRN CO[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)NC4=O)O[C@H]1CO ZINC000043920220 562651230 /nfs/dbraw/zinc/65/12/30/562651230.db2.gz DJEHIHYFWKWDGG-SBLJZRRHSA-N 0 0 612.422 3.817 1 5 KHBFRN CO[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)NC4=O)O[C@H]1CO ZINC000043920222 562651232 /nfs/dbraw/zinc/65/12/32/562651232.db2.gz DJEHIHYFWKWDGG-LNXVLVPNSA-N 0 0 612.422 3.817 1 5 KHBFRN COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000044031928 562651674 /nfs/dbraw/zinc/65/16/74/562651674.db2.gz SSLIGADDBHNFKQ-SFHVURJKSA-N 0 0 542.566 3.622 1 5 KHBFRN COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000044031964 562651698 /nfs/dbraw/zinc/65/16/98/562651698.db2.gz TUQAMIXPKYOMBK-SFHVURJKSA-N 0 0 587.563 3.530 1 5 KHBFRN COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@]1(OCCn1c(C)ncc1[N+](=O)[O-])c1ccccc1 ZINC000044086436 562652198 /nfs/dbraw/zinc/65/21/98/562652198.db2.gz JUXQVALHKFYTBT-FREGXXQWSA-N 0 0 556.575 3.963 1 5 KHBFRN COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@@]1(OCCn1c(C)ncc1[N+](=O)[O-])c1ccccc1 ZINC000044086439 562652205 /nfs/dbraw/zinc/65/22/05/562652205.db2.gz JUXQVALHKFYTBT-YZNIXAGQSA-N 0 0 556.575 3.963 1 5 KHBFRN COC(=O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@]1(OCCn1c(C)ncc1[N+](=O)[O-])c1ccccc1 ZINC000044086441 562652209 /nfs/dbraw/zinc/65/22/09/562652209.db2.gz JUXQVALHKFYTBT-PDDLMNHVSA-N 0 0 556.575 3.963 1 5 KHBFRN COC(=O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@@]1(OCCn1c(C)ncc1[N+](=O)[O-])c1ccccc1 ZINC000044086445 562652195 /nfs/dbraw/zinc/65/21/95/562652195.db2.gz JUXQVALHKFYTBT-VIZCGCQYSA-N 0 0 556.575 3.963 1 5 KHBFRN CC(C)C[C@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)N1CCN(C)CC1 ZINC000044351667 562654762 /nfs/dbraw/zinc/65/47/62/562654762.db2.gz ONCYAVRUVQCAEG-QHCPKHFHSA-N 0 0 592.700 3.960 1 5 KHBFRN CC(C)C[C@@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)N1CCN(C)CC1 ZINC000044351669 562654782 /nfs/dbraw/zinc/65/47/82/562654782.db2.gz ONCYAVRUVQCAEG-HSZRJFAPSA-N 0 0 592.700 3.960 1 5 KHBFRN CC(C)[C@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)N1CCOCC1 ZINC000044358796 562655405 /nfs/dbraw/zinc/65/54/05/562655405.db2.gz BPGPVRSCACKHFO-MHZLTWQESA-N 0 0 565.630 3.654 1 5 KHBFRN CC(C)[C@@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)N1CCOCC1 ZINC000044358801 562655395 /nfs/dbraw/zinc/65/53/95/562655395.db2.gz BPGPVRSCACKHFO-HHHXNRCGSA-N 0 0 565.630 3.654 1 5 KHBFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1 ZINC000045284123 562660091 /nfs/dbraw/zinc/66/00/91/562660091.db2.gz FFDHLEGSHFJYQA-UHFFFAOYSA-N 0 0 518.405 3.815 1 5 KHBFRN CC(C)[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)CC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000045323026 562661120 /nfs/dbraw/zinc/66/11/20/562661120.db2.gz NXKVESZLJXMGAT-FPOVZHCZSA-N 0 0 506.481 3.884 1 5 KHBFRN CC(C)[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)CC[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000045323029 562661125 /nfs/dbraw/zinc/66/11/25/562661125.db2.gz NXKVESZLJXMGAT-CTNGQTDRSA-N 0 0 506.481 3.884 1 5 KHBFRN O=C(CC[N+]1([O-])CCCCC1)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[N+]3([O-])CCCCC3)ccc1c2=O ZINC000049032743 717129951 /nfs/dbraw/zinc/12/99/51/717129951.db2.gz LGNOJWHDXVACPD-HSZRJFAPSA-N 0 0 535.645 3.857 1 5 KHBFRN Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCCN2CCN(C(=O)c3cncs3)CC2)n1C ZINC000049067906 562663986 /nfs/dbraw/zinc/66/39/86/562663986.db2.gz UPBAPPIVPZDTMO-UHFFFAOYSA-N 0 0 520.619 3.568 1 5 KHBFRN Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCCN2CCN(C(=O)c3ccncc3)CC2)n1C ZINC000049072623 562664193 /nfs/dbraw/zinc/66/41/93/562664193.db2.gz BEHGGRUTOHFIEU-UHFFFAOYSA-N 0 0 514.590 3.507 1 5 KHBFRN Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCCN2CCN(C(=O)c3ccccn3)CC2)n1C ZINC000049072664 562664224 /nfs/dbraw/zinc/66/42/24/562664224.db2.gz PCVVZGUTKQGCCS-UHFFFAOYSA-N 0 0 514.590 3.507 1 5 KHBFRN Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCCN2CCN(C(=O)c3cccnc3)CC2)n1C ZINC000049087627 562664328 /nfs/dbraw/zinc/66/43/28/562664328.db2.gz YGZNLDYLIXFRKH-UHFFFAOYSA-N 0 0 514.590 3.507 1 5 KHBFRN COc1cc2oc3c(c(OC)cc(OC)c3S(=O)(=O)NCc3ccc(F)cc3)c(=O)c2cc1OC ZINC000049111423 562664534 /nfs/dbraw/zinc/66/45/34/562664534.db2.gz GTIXGRYGQGNEOV-UHFFFAOYSA-N 0 0 503.504 3.598 1 5 KHBFRN O=C(/C=C/c1ccccc1)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000049680067 562669097 /nfs/dbraw/zinc/66/90/97/562669097.db2.gz BSYPZQNFVRYLRT-LNLBBOMNSA-N 0 0 549.559 3.804 1 5 KHBFRN O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000049694713 562669635 /nfs/dbraw/zinc/66/96/35/562669635.db2.gz NQJPIHUIGJMBPH-JSYMXFIJSA-N 0 0 593.568 3.533 1 5 KHBFRN O=C(NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)c1ccc(Br)o1 ZINC000049694987 562670038 /nfs/dbraw/zinc/67/00/38/562670038.db2.gz KNEGXKFANICKGK-KRWDZBQOSA-N 0 0 592.378 3.760 1 5 KHBFRN O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000049708506 562670956 /nfs/dbraw/zinc/67/09/56/562670956.db2.gz GILOZXFAZWREAL-UHFFFAOYSA-N 0 0 532.432 3.743 1 5 KHBFRN O=C(/C=C/c1ccc(F)cc1)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000049722610 562672276 /nfs/dbraw/zinc/67/22/76/562672276.db2.gz XPNOKNFAAQWZDB-BSQRELMASA-N 0 0 567.549 3.943 1 5 KHBFRN COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2cc(N)cc([N+](=O)[O-])c2)ccc1O ZINC000049757051 562675478 /nfs/dbraw/zinc/67/54/78/562675478.db2.gz CNQITICOVLKEBJ-WZFJQBBKSA-N 0 0 646.561 3.718 1 5 KHBFRN COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2cc(N)cc([N+](=O)[O-])c2)ccc1O ZINC000049757052 562675450 /nfs/dbraw/zinc/67/54/50/562675450.db2.gz CNQITICOVLKEBJ-GFOCBTRVSA-N 0 0 646.561 3.718 1 5 KHBFRN COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2cc(N)cc([N+](=O)[O-])c2)ccc1O ZINC000049757053 562675468 /nfs/dbraw/zinc/67/54/68/562675468.db2.gz CNQITICOVLKEBJ-HMAILUFVSA-N 0 0 646.561 3.718 1 5 KHBFRN COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2cc(N)cc([N+](=O)[O-])c2)ccc1O ZINC000049757054 562675463 /nfs/dbraw/zinc/67/54/63/562675463.db2.gz CNQITICOVLKEBJ-GDZAYFCTSA-N 0 0 646.561 3.718 1 5 KHBFRN Cc1nc(S(=O)(=O)Cc2ccccc2)nc(-c2ccc(O)cc2O)c1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000049777261 562679828 /nfs/dbraw/zinc/67/98/28/562679828.db2.gz SGBCBBPNEGMTLI-UHFFFAOYSA-N 0 0 520.523 3.998 1 5 KHBFRN O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3cccc([N+](=O)[O-])c3)c3c2cc2ccccn23)CC1 ZINC000049781289 562682886 /nfs/dbraw/zinc/68/28/86/562682886.db2.gz SVEKBOWUZRSCKC-UHFFFAOYSA-N 0 0 537.584 3.508 1 5 KHBFRN CCOC(=O)C1=C(C)NC(CN2CCN(c3ccccc3)CC2)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049783979 562683329 /nfs/dbraw/zinc/68/33/29/562683329.db2.gz NBSLNZAATOXWOZ-AREMUKBSSA-N 0 0 534.613 3.758 1 5 KHBFRN CCOC(=O)C1=C(C)NC(CN2CCN(c3ccccc3)CC2)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049783980 562683350 /nfs/dbraw/zinc/68/33/50/562683350.db2.gz NBSLNZAATOXWOZ-SANMLTNESA-N 0 0 534.613 3.758 1 5 KHBFRN COc1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)cc1OC ZINC000049784470 562683616 /nfs/dbraw/zinc/68/36/16/562683616.db2.gz GGHVXVYDMPZKPU-FBZFJNBBSA-N 0 0 614.740 3.643 1 5 KHBFRN COc1cc2oc3c(c(OC)cc(OC)c3S(=O)(=O)N3CCN(c4cccc(C)c4)CC3)c(=O)c2cc1OC ZINC000049784571 562683656 /nfs/dbraw/zinc/68/36/56/562683656.db2.gz XWJNCLRJWKWPRX-UHFFFAOYSA-N 0 0 554.621 3.800 1 5 KHBFRN CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000049784587 562683663 /nfs/dbraw/zinc/68/36/63/562683663.db2.gz RPQSAFZRBJAIIJ-FLXBVFITSA-N 0 0 599.685 3.534 1 5 KHBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049784804 562683797 /nfs/dbraw/zinc/68/37/97/562683797.db2.gz OCGGXPVGFLYDKY-NRFANRHFSA-N 0 0 512.431 3.562 1 5 KHBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049784805 562683787 /nfs/dbraw/zinc/68/37/87/562683787.db2.gz OCGGXPVGFLYDKY-OAQYLSRUSA-N 0 0 512.431 3.562 1 5 KHBFRN CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000049792460 562684422 /nfs/dbraw/zinc/68/44/22/562684422.db2.gz OZXAUNWWVJYQMW-FLXBVFITSA-N 0 0 599.685 3.534 1 5 KHBFRN CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000049793666 562685064 /nfs/dbraw/zinc/68/50/64/562685064.db2.gz DJFBJFNKECFROO-FBZFJNBBSA-N 0 0 554.688 3.626 1 5 KHBFRN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCN1[C@@H]2CC[C@H]1CN(CCN1C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C1=O)C2 ZINC000049841247 562688160 /nfs/dbraw/zinc/68/81/60/562688160.db2.gz LZNCTXBZYKCTIY-SZPZYZBQSA-N 0 0 648.632 3.850 1 5 KHBFRN CC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CC ZINC000049850387 562688683 /nfs/dbraw/zinc/68/86/83/562688683.db2.gz FSOHMFCAJUTNFT-NBMBROAQSA-N 0 0 719.770 3.955 1 5 KHBFRN Cc1nc2ccccc2c2cc(C[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)N[C@@H](Cc3ccc4c5ccccc5nc(C)c4c3)C(=O)[O-])ccc12 ZINC000049853550 562688964 /nfs/dbraw/zinc/68/89/64/562688964.db2.gz VPJSDQPAMJFHKK-FJQKOURKSA-N 0 0 656.743 3.621 1 5 KHBFRN CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)N(C)C4=O)O[C@H]1CO ZINC000049863815 562689268 /nfs/dbraw/zinc/68/92/68/562689268.db2.gz DEZGMCLFUSECBD-KKHBZOHTSA-N 0 0 673.314 3.806 1 5 KHBFRN CO[C@H]1[C@@H](O)[C@H](O)[C@@H](n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)N(C)C4=O)O[C@H]1CO ZINC000049863817 562689302 /nfs/dbraw/zinc/68/93/02/562689302.db2.gz DEZGMCLFUSECBD-ANWLIDRISA-N 0 0 673.314 3.806 1 5 KHBFRN O=C(CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Nc1ccc(Oc2cccc(NC(=O)CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)cc1 ZINC000049889425 562692102 /nfs/dbraw/zinc/69/21/02/562692102.db2.gz QCEWTGAQZPBCDW-UHFFFAOYSA-N 0 0 702.549 3.849 1 5 KHBFRN CC(C)Oc1ccccc1N1CC[NH+](C2CCC(NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000052988048 562696096 /nfs/dbraw/zinc/69/60/96/562696096.db2.gz HEEKUWDLPPDKMK-UHFFFAOYSA-N 0 0 502.637 3.794 1 5 KHBFRN CC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 ZINC000064245772 562704620 /nfs/dbraw/zinc/70/46/20/562704620.db2.gz LWQGKQKJVHYXAZ-UNOMPAQXSA-N 0 0 520.590 3.964 1 5 KHBFRN COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)CCN4CCOCC4)ccc32)cc(OC)c1 ZINC000064513359 562706394 /nfs/dbraw/zinc/70/63/94/562706394.db2.gz HGFNMJAIFAVRKJ-UHFFFAOYSA-N 0 0 501.583 3.881 1 5 KHBFRN CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1 ZINC000064532059 562707403 /nfs/dbraw/zinc/70/74/03/562707403.db2.gz KLSRELDSEJWOAS-UHFFFAOYSA-N 0 0 531.404 3.743 1 5 KHBFRN CCCc1nc(C(C)(C)O)c(C(=O)NCCCCCC[N+](=O)[O-])n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1 ZINC000064539457 562707592 /nfs/dbraw/zinc/70/75/92/562707592.db2.gz MDIMOQWCVYFJMS-UHFFFAOYSA-N 0 0 576.702 3.619 1 5 KHBFRN COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000064549654 562708079 /nfs/dbraw/zinc/70/80/79/562708079.db2.gz QYUROEYAFJQVKH-NRAUDTLTSA-N 0 0 559.575 3.931 1 5 KHBFRN CS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc2)cc1[N+](=O)[O-] ZINC000064622522 562708905 /nfs/dbraw/zinc/70/89/05/562708905.db2.gz QKWZASKYUXKQSZ-KOQQFERGSA-N 0 0 512.584 3.837 1 5 KHBFRN CS(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc2)cc1[N+](=O)[O-] ZINC000064622523 562708873 /nfs/dbraw/zinc/70/88/73/562708873.db2.gz QKWZASKYUXKQSZ-NWXNQGSNSA-N 0 0 512.584 3.837 1 5 KHBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3c2nc(Cl)nc3I)OCc2ccccc21 ZINC000066076410 562710139 /nfs/dbraw/zinc/71/01/39/562710139.db2.gz XKMWUXQZKBCWAX-INIZCTEOSA-N 0 0 612.793 3.917 1 5 KHBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3c2nc(Cl)nc3I)OCc2ccccc21 ZINC000066076412 562710129 /nfs/dbraw/zinc/71/01/29/562710129.db2.gz XKMWUXQZKBCWAX-MRXNPFEDSA-N 0 0 612.793 3.917 1 5 KHBFRN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000066076569 562710197 /nfs/dbraw/zinc/71/01/97/562710197.db2.gz AAVLIOSBVFOILD-UHFFFAOYSA-N 0 0 524.540 3.757 1 5 KHBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3nc(Cl)nc(Cl)c32)OCc2ccccc21 ZINC000066078151 562710382 /nfs/dbraw/zinc/71/03/82/562710382.db2.gz WJURSTFSYRVEPQ-INIZCTEOSA-N 0 0 521.342 3.966 1 5 KHBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3nc(Cl)nc(Cl)c32)OCc2ccccc21 ZINC000066078153 562710360 /nfs/dbraw/zinc/71/03/60/562710360.db2.gz WJURSTFSYRVEPQ-MRXNPFEDSA-N 0 0 521.342 3.966 1 5 KHBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H](n3cnc4c3nc(Cl)nc4Cl)OCc3ccccc32)cc1 ZINC000066078736 562710470 /nfs/dbraw/zinc/71/04/70/562710470.db2.gz ADWZQHLAYGEBHB-MRXNPFEDSA-N 0 0 521.342 3.966 1 5 KHBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H](n3cnc4c3nc(Cl)nc4Cl)OCc3ccccc32)cc1 ZINC000066078738 562710489 /nfs/dbraw/zinc/71/04/89/562710489.db2.gz ADWZQHLAYGEBHB-INIZCTEOSA-N 0 0 521.342 3.966 1 5 KHBFRN CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cnc2c1nc(Cl)nc2Cl ZINC000066079851 562710665 /nfs/dbraw/zinc/71/06/65/562710665.db2.gz XTQGDCJCUQVNJQ-KRWDZBQOSA-N 0 0 553.384 3.574 1 5 KHBFRN CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cnc2c1nc(Cl)nc2Cl ZINC000066079853 562710666 /nfs/dbraw/zinc/71/06/66/562710666.db2.gz XTQGDCJCUQVNJQ-QGZVFWFLSA-N 0 0 553.384 3.574 1 5 KHBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3c2nc(Cl)nc3Cl)OCc2ccccc21 ZINC000066103229 562711529 /nfs/dbraw/zinc/71/15/29/562711529.db2.gz UYKGSVJABNEMHQ-INIZCTEOSA-N 0 0 521.342 3.966 1 5 KHBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3c2nc(Cl)nc3Cl)OCc2ccccc21 ZINC000066103232 562711534 /nfs/dbraw/zinc/71/15/34/562711534.db2.gz UYKGSVJABNEMHQ-MRXNPFEDSA-N 0 0 521.342 3.966 1 5 KHBFRN O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000066251885 562714576 /nfs/dbraw/zinc/71/45/76/562714576.db2.gz FCIKHHKIRCCKKR-RXJWUWLLSA-N 0 0 607.593 3.966 1 5 KHBFRN O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000066251886 562714555 /nfs/dbraw/zinc/71/45/55/562714555.db2.gz FCIKHHKIRCCKKR-PJCMVOJSSA-N 0 0 607.593 3.966 1 5 KHBFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000066251887 562714560 /nfs/dbraw/zinc/71/45/60/562714560.db2.gz RDTRKHFIBJBHPW-UZGAGFRRSA-N 0 0 607.593 3.966 1 5 KHBFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000066251888 562714603 /nfs/dbraw/zinc/71/46/03/562714603.db2.gz RDTRKHFIBJBHPW-OBBFJSJASA-N 0 0 607.593 3.966 1 5 KHBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000066251889 562714567 /nfs/dbraw/zinc/71/45/67/562714567.db2.gz XCDQBYAEXPDCHZ-RLDRVVDPSA-N 0 0 607.593 3.966 1 5 KHBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000066251890 562714606 /nfs/dbraw/zinc/71/46/06/562714606.db2.gz XCDQBYAEXPDCHZ-ZKBJDZFASA-N 0 0 607.593 3.966 1 5 KHBFRN O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252584 562714820 /nfs/dbraw/zinc/71/48/20/562714820.db2.gz FAKXPYJYDQFFFP-BFXDSYMESA-N 0 0 589.603 3.826 1 5 KHBFRN O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252585 562714801 /nfs/dbraw/zinc/71/48/01/562714801.db2.gz FAKXPYJYDQFFFP-PVGYFADJSA-N 0 0 589.603 3.826 1 5 KHBFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252586 562714810 /nfs/dbraw/zinc/71/48/10/562714810.db2.gz QCDHFJFUNFNDIT-FSIVXCNASA-N 0 0 589.603 3.826 1 5 KHBFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252587 562714803 /nfs/dbraw/zinc/71/48/03/562714803.db2.gz QCDHFJFUNFNDIT-AAFXAJRRSA-N 0 0 589.603 3.826 1 5 KHBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252810 562714834 /nfs/dbraw/zinc/71/48/34/562714834.db2.gz VXZUINOOUDXPAT-RZRVZGFNSA-N 0 0 589.603 3.826 1 5 KHBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252811 562714854 /nfs/dbraw/zinc/71/48/54/562714854.db2.gz VXZUINOOUDXPAT-SHZPJRIYSA-N 0 0 589.603 3.826 1 5 KHBFRN CS(=O)(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000071318102 562718426 /nfs/dbraw/zinc/71/84/26/562718426.db2.gz HIFZVULWFVWUDR-UHFFFAOYSA-N 0 0 509.510 3.856 1 5 KHBFRN O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071340481 562719771 /nfs/dbraw/zinc/71/97/71/562719771.db2.gz YRLAFHWDHYEPDJ-UHFFFAOYSA-N 0 0 574.059 3.768 1 5 KHBFRN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc([N+](=O)[O-])c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1 ZINC000072138021 562728556 /nfs/dbraw/zinc/72/85/56/562728556.db2.gz FYQJHOOWGOLSBV-IARZGTGTSA-N 0 0 667.766 3.965 1 5 KHBFRN O=C(N/C(C(=O)N1CCCCC1)=C(\Br)c1cccc2c1OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000072177644 562731842 /nfs/dbraw/zinc/73/18/42/562731842.db2.gz OQTXHQWFHSKJRG-HNENSFHCSA-N 0 0 502.321 3.830 1 5 KHBFRN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cn(C(=O)CNc2ccc([N+](=O)[O-])cc2C)c2ccccc12 ZINC000073223952 562736552 /nfs/dbraw/zinc/73/65/52/562736552.db2.gz NDJWXJZDMUUAFK-HSZRJFAPSA-N 0 0 507.572 3.966 1 5 KHBFRN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cn(C(=O)CNc2ccc([N+](=O)[O-])cc2C)c2ccccc12 ZINC000073223954 562736579 /nfs/dbraw/zinc/73/65/79/562736579.db2.gz NDJWXJZDMUUAFK-QHCPKHFHSA-N 0 0 507.572 3.966 1 5 KHBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000082157675 562740940 /nfs/dbraw/zinc/74/09/40/562740940.db2.gz QIFGLWSLSZQTRM-YQYWPLEPSA-N 0 0 544.589 3.752 1 5 KHBFRN CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 ZINC000084359951 562742878 /nfs/dbraw/zinc/74/28/78/562742878.db2.gz LWQGKQKJVHYXAZ-XDHOZWIPSA-N 0 0 520.590 3.964 1 5 KHBFRN COc1ccc([N+](=O)[O-])cc1N1CCN(CCN2C(=O)c3cc(I)ccc3[C@]2(O)c2ccccc2)CC1 ZINC000084462214 562743093 /nfs/dbraw/zinc/74/30/93/562743093.db2.gz JPVIDVHVKGBTGA-HHHXNRCGSA-N 0 0 614.440 3.679 1 5 KHBFRN COc1ccc([N+](=O)[O-])cc1N1CCN(CCN2C(=O)c3cc(I)ccc3[C@@]2(O)c2ccccc2)CC1 ZINC000084462215 562743121 /nfs/dbraw/zinc/74/31/21/562743121.db2.gz JPVIDVHVKGBTGA-MHZLTWQESA-N 0 0 614.440 3.679 1 5 KHBFRN COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc([N+](=O)[O-])c4)C3)n2)cc(OC)c1OC ZINC000084616841 562744700 /nfs/dbraw/zinc/74/47/00/562744700.db2.gz PZZSEHAIVIYFLT-SFHVURJKSA-N 0 0 522.562 3.687 1 5 KHBFRN COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc([N+](=O)[O-])cc4)C3)n2)cc(OC)c1OC ZINC000084632340 562745554 /nfs/dbraw/zinc/74/55/54/562745554.db2.gz GFXJBCQRPLHZFL-SFHVURJKSA-N 0 0 522.562 3.687 1 5 KHBFRN C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000084653860 562746977 /nfs/dbraw/zinc/74/69/77/562746977.db2.gz VVKWJDZPQKZUNS-FWEOMDSASA-N 0 0 652.643 3.746 1 5 KHBFRN O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2CCCCCCC2)cc([N+](=O)[O-])c1 ZINC000084654212 562747210 /nfs/dbraw/zinc/74/72/10/562747210.db2.gz XQFIJNYDGGSFRL-NSOVKSMOSA-N 0 0 626.674 3.522 1 5 KHBFRN O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2CCCCCCCC2)cc([N+](=O)[O-])c1 ZINC000084654214 562747235 /nfs/dbraw/zinc/74/72/35/562747235.db2.gz IARQBHUZJMQJBV-VMPREFPWSA-N 0 0 640.701 3.912 1 5 KHBFRN O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2COC[C@@H]2Cc2c[nH]c3ccccc23)cc([N+](=O)[O-])c1 ZINC000084654814 562747383 /nfs/dbraw/zinc/74/73/83/562747383.db2.gz QMZCRWROEIQWEB-LENAEUCASA-N 0 0 715.727 3.638 1 5 KHBFRN O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2COC[C@@H]2c2cc(F)c(F)c(F)c2)cc([N+](=O)[O-])c1 ZINC000084668771 562747756 /nfs/dbraw/zinc/74/77/56/562747756.db2.gz CFJWNVKGRCYIPW-LXQNXJGFSA-N 0 0 716.633 3.704 1 5 KHBFRN O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2COC[C@@H]2CC2CCCCC2)cc([N+](=O)[O-])c1 ZINC000084669204 562747908 /nfs/dbraw/zinc/74/79/08/562747908.db2.gz UWDKGKKVJBHUKJ-CHQNGUEUSA-N 0 0 682.738 3.885 1 5 KHBFRN Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OC(=O)CSC(=S)N2CCCCC2)CC1 ZINC000084723120 562751054 /nfs/dbraw/zinc/75/10/54/562751054.db2.gz UWTNWIXKBMLDBW-UHFFFAOYSA-N 0 0 531.751 3.629 1 5 KHBFRN C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1)c1ccccc1 ZINC000084759199 562752820 /nfs/dbraw/zinc/75/28/20/562752820.db2.gz LYHKYPBIGLZXEJ-YMUMJAELSA-N 0 0 634.653 3.607 1 5 KHBFRN COc1cc(O)c2c(=O)c3ccc(O)c(O[C@@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000086041836 571794267 /nfs/dbraw/zinc/79/42/67/571794267.db2.gz VMABFFUJXPHEJX-VSGBNLITSA-N 0 0 531.517 3.870 1 5 endogenous,in-man KHBFRN COc1cc(O)c2c(=O)c3ccc(O)c(O[C@@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000086041839 571794209 /nfs/dbraw/zinc/79/42/09/571794209.db2.gz VMABFFUJXPHEJX-IZLXSDGUSA-N 0 0 531.517 3.870 1 5 endogenous,in-man KHBFRN COc1cc(O)c2c(=O)c3ccc(O)c(O[C@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000086041842 571794372 /nfs/dbraw/zinc/79/43/72/571794372.db2.gz VMABFFUJXPHEJX-WUFINQPMSA-N 0 0 531.517 3.870 1 5 endogenous,in-man KHBFRN COc1cc(O)c2c(=O)c3ccc(O)c(O[C@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000086041845 571794283 /nfs/dbraw/zinc/79/42/83/571794283.db2.gz VMABFFUJXPHEJX-NSOVKSMOSA-N 0 0 531.517 3.870 1 5 endogenous,in-man KHBFRN CC(C)C[C@@H]([NH3+])C(=O)N[C@@H]1Cc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Oc3ccc([N+](=O)[O-])cc3)c2O)[C@H]([C@@H](O)C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000095539921 562755392 /nfs/dbraw/zinc/75/53/92/562755392.db2.gz JJKIOZAIZKLREB-BBUSRFBRSA-N 0 0 800.778 3.538 1 5 KHBFRN COc1c(Oc2ccc([N+](=O)[O-])cc2)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)C(=O)[O-] ZINC000095544111 562757629 /nfs/dbraw/zinc/75/76/29/562757629.db2.gz RMKOYBNBFOLFFT-WQOCECMFSA-N 0 0 814.805 3.841 1 5 KHBFRN O=C(OC[C@H]1O[C@@H](n2ccnc2[N+](=O)[O-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000095556951 562761893 /nfs/dbraw/zinc/76/18/93/562761893.db2.gz NDETXRJGONENPG-ZGFBMJKBSA-N 0 0 557.515 3.997 1 5 KHBFRN Cn1c(Br)c(Br)cc1C(=O)NN1C(=O)CCS[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000095557886 562762242 /nfs/dbraw/zinc/76/22/42/562762242.db2.gz NEPKRHZOAZWWQZ-INIZCTEOSA-N 0 0 518.187 3.767 1 5 KHBFRN Cn1c(Br)c(Br)cc1C(=O)NN1C(=O)CCS[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000095557887 562762253 /nfs/dbraw/zinc/76/22/53/562762253.db2.gz NEPKRHZOAZWWQZ-MRXNPFEDSA-N 0 0 518.187 3.767 1 5 KHBFRN COC(=O)c1nc(-c2cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 ZINC000095558263 562762386 /nfs/dbraw/zinc/76/23/86/562762386.db2.gz KWAVHRAWWYURRY-FTBITJBVSA-N 0 0 666.647 3.593 1 5 KHBFRN COC(=O)c1nc(-c2cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn2)n(COCCOC(C)=O)n1 ZINC000095561599 562763461 /nfs/dbraw/zinc/76/34/61/562763461.db2.gz MUZRLONFIZTTIJ-UHFFFAOYSA-N 0 0 524.537 3.806 1 5 KHBFRN COC(=O)c1nc(-c2cn(Cc3ccc4ccc5cccc6ccc3c4c56)nn2)nn1COCCOC(C)=O ZINC000095564304 562764262 /nfs/dbraw/zinc/76/42/62/562764262.db2.gz JMSSYQQXEYEWCN-UHFFFAOYSA-N 0 0 524.537 3.806 1 5 KHBFRN O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(F)c1 ZINC000095564477 562764328 /nfs/dbraw/zinc/76/43/28/562764328.db2.gz FOGKBXYRZSGHAZ-HSZRJFAPSA-N 0 0 578.347 3.797 1 5 KHBFRN O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(F)c1 ZINC000095564478 562764320 /nfs/dbraw/zinc/76/43/20/562764320.db2.gz FOGKBXYRZSGHAZ-QHCPKHFHSA-N 0 0 578.347 3.797 1 5 KHBFRN CCOC(=O)c1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000095594844 562776558 /nfs/dbraw/zinc/77/65/58/562776558.db2.gz LDQWXAQCCSMWHN-UHFFFAOYSA-N 0 0 535.538 3.524 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000095601420 562779582 /nfs/dbraw/zinc/77/95/82/562779582.db2.gz PYOSSHQXZGZCPD-QNMIOERPSA-N 0 0 621.624 3.630 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000095603552 562780552 /nfs/dbraw/zinc/78/05/52/562780552.db2.gz KGINYOPQKKPSLP-QNMIOERPSA-N 0 0 621.624 3.630 1 5 KHBFRN CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000095605325 562781466 /nfs/dbraw/zinc/78/14/66/562781466.db2.gz CXWVIVHQMQUTPY-UHFFFAOYSA-N 0 0 509.584 3.737 1 5 KHBFRN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](O)[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000095606697 562782323 /nfs/dbraw/zinc/78/23/23/562782323.db2.gz FOWAHESGBXYXTH-VZNYXHRGSA-N 0 0 753.552 3.564 1 5 KHBFRN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](Cc1ccccc1)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000095606698 562782315 /nfs/dbraw/zinc/78/23/15/562782315.db2.gz FOWAHESGBXYXTH-GOGZTAQTSA-N 0 0 753.552 3.564 1 5 KHBFRN CC(C)[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](C)O ZINC000095612666 562785747 /nfs/dbraw/zinc/78/57/47/562785747.db2.gz XLJKRLFANZKZDO-XPWXTILNSA-N 0 0 751.281 3.694 1 5 KHBFRN CC(C)[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](C)O ZINC000095612667 562785744 /nfs/dbraw/zinc/78/57/44/562785744.db2.gz XLJKRLFANZKZDO-SXNPCDIMSA-N 0 0 751.281 3.694 1 5 KHBFRN O=C(OC[C@H]1O[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000095613546 562786380 /nfs/dbraw/zinc/78/63/80/562786380.db2.gz NDETXRJGONENPG-VPBXCIAMSA-N 0 0 557.515 3.997 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COC(=O)N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000096927773 562802692 /nfs/dbraw/zinc/80/26/92/562802692.db2.gz PHROTBKWVSELMF-NEVPTIFISA-N 0 0 728.715 3.924 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COC(=O)N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096927778 562802681 /nfs/dbraw/zinc/80/26/81/562802681.db2.gz WOJAPHADOALNOG-QGWJVEIISA-N 0 0 714.688 3.621 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](N3CCN(c5ccc([N+](=O)[O-])cc5)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096938878 562804608 /nfs/dbraw/zinc/80/46/08/562804608.db2.gz SQLJWHZCPGNNHU-ALMBTRMVSA-N 0 0 589.601 3.844 1 5 KHBFRN O=[N+]([O-])c1c(CS(=O)(=O)c2ccc(I)cc2)nc2ccc(Br)cn21 ZINC000096939368 562804718 /nfs/dbraw/zinc/80/47/18/562804718.db2.gz SDJIUTSGAZBMQJ-UHFFFAOYSA-N 0 0 522.118 3.584 1 5 KHBFRN NN=c1nc(Nc2ccc([N+](=O)[O-])cc2)[nH]c(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc43)CC2)n1 ZINC000098083165 562805383 /nfs/dbraw/zinc/80/53/83/562805383.db2.gz NZJUYGHYAVECRA-UHFFFAOYSA-N 0 0 552.024 3.530 1 5 KHBFRN COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccc(F)cc2)=C(C)N=3)cc1 ZINC000098083359 562805407 /nfs/dbraw/zinc/80/54/07/562805407.db2.gz NSCGIOUEOPPLTD-XXMKCSCWSA-N 0 0 544.564 3.930 1 5 KHBFRN COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccc(F)cc2)=C(C)N=3)cc1 ZINC000098083360 562805430 /nfs/dbraw/zinc/80/54/30/562805430.db2.gz NSCGIOUEOPPLTD-XSZPGNIMSA-N 0 0 544.564 3.930 1 5 KHBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C\c3ccccc3)sc2=N1 ZINC000098084466 562805708 /nfs/dbraw/zinc/80/57/08/562805708.db2.gz TXCGUZTVMTZDJZ-NLZIUFDSSA-N 0 0 514.538 3.921 1 5 KHBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C\c3ccccc3)sc2=N1 ZINC000098084467 562805723 /nfs/dbraw/zinc/80/57/23/562805723.db2.gz TXCGUZTVMTZDJZ-WLGHQHAYSA-N 0 0 514.538 3.921 1 5 KHBFRN O=C(CC[N+]1([O-])CCCCC1)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[N+]3([O-])CCCCC3)ccc1c2=O ZINC000101325608 717144858 /nfs/dbraw/zinc/14/48/58/717144858.db2.gz LGNOJWHDXVACPD-QHCPKHFHSA-N 0 0 535.645 3.857 1 5 KHBFRN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C/c3ccc(Cl)cc3)oc2=N1 ZINC000103168374 562814668 /nfs/dbraw/zinc/81/46/68/562814668.db2.gz XRLUAVSATKMVNM-FCKOQQNDSA-N 0 0 514.925 3.967 1 5 KHBFRN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C/c3ccc(Cl)cc3)oc2=N1 ZINC000103168378 562814684 /nfs/dbraw/zinc/81/46/84/562814684.db2.gz XRLUAVSATKMVNM-DLBLZJNESA-N 0 0 514.925 3.967 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000103173815 562814964 /nfs/dbraw/zinc/81/49/64/562814964.db2.gz AHYOYCQABJJWDK-CSKMKTBNSA-N 0 0 569.544 3.586 1 5 KHBFRN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)oc2=N1 ZINC000103186585 562815426 /nfs/dbraw/zinc/81/54/26/562815426.db2.gz HHRSEAIHRXHYAK-FCKOQQNDSA-N 0 0 514.925 3.967 1 5 KHBFRN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)oc2=N1 ZINC000103186587 562815448 /nfs/dbraw/zinc/81/54/48/562815448.db2.gz HHRSEAIHRXHYAK-DLBLZJNESA-N 0 0 514.925 3.967 1 5 KHBFRN COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 ZINC000103187843 562815520 /nfs/dbraw/zinc/81/55/20/562815520.db2.gz XUCBODFJAVRORY-ZDQFFALBSA-N 0 0 526.574 3.791 1 5 KHBFRN COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 ZINC000103187845 562815529 /nfs/dbraw/zinc/81/55/29/562815529.db2.gz XUCBODFJAVRORY-QKSFETHESA-N 0 0 526.574 3.791 1 5 KHBFRN Cc1nc2c(I)cc(I)cc2c(=O)n1Cc1cccc([N+](=O)[O-])c1 ZINC000103191773 562815693 /nfs/dbraw/zinc/81/56/93/562815693.db2.gz XLAJKCFZIBCFCN-UHFFFAOYSA-N 0 0 547.090 3.871 1 5 KHBFRN COC(=O)c1cccc([N+](=O)[O-])c1C(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000103202457 562816178 /nfs/dbraw/zinc/81/61/78/562816178.db2.gz JKEQUZNHJONSGQ-FNJQCAKCSA-N 0 0 620.567 3.542 1 5 KHBFRN COC(=O)c1cccc([N+](=O)[O-])c1C(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000103206920 562816436 /nfs/dbraw/zinc/81/64/36/562816436.db2.gz UTLOYCVTEIDWHM-FNJQCAKCSA-N 0 0 621.551 3.969 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000103207198 562816465 /nfs/dbraw/zinc/81/64/65/562816465.db2.gz YZMZGIBVYWYVPB-CSKMKTBNSA-N 0 0 578.486 3.945 1 5 KHBFRN Nc1nc(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000103209532 562816608 /nfs/dbraw/zinc/81/66/08/562816608.db2.gz BEBGWBOGCJDMJP-CYBMUJFWSA-N 0 0 529.585 3.763 1 5 KHBFRN Nc1nc(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000103209534 562816618 /nfs/dbraw/zinc/81/66/18/562816618.db2.gz BEBGWBOGCJDMJP-ZDUSSCGKSA-N 0 0 529.585 3.763 1 5 KHBFRN COC(=O)c1cccc([N+](=O)[O-])c1C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000103209713 562816648 /nfs/dbraw/zinc/81/66/48/562816648.db2.gz UTLOYCVTEIDWHM-PWXWPJMESA-N 0 0 621.551 3.969 1 5 KHBFRN COC(=O)c1cccc([N+](=O)[O-])c1C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@@H]21)OCO3 ZINC000103209719 562816654 /nfs/dbraw/zinc/81/66/54/562816654.db2.gz UTLOYCVTEIDWHM-NNFXHWNNSA-N 0 0 621.551 3.969 1 5 KHBFRN CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2 ZINC000103232127 562818313 /nfs/dbraw/zinc/81/83/13/562818313.db2.gz MWXSWPJHOYXOHF-FVQHAEBGSA-N 0 0 519.580 3.841 1 5 KHBFRN CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@H](Nc1ncnc(Nc3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2 ZINC000103232138 562818354 /nfs/dbraw/zinc/81/83/54/562818354.db2.gz IAPZCCMSLGUWJE-OSYLJGHBSA-N 0 0 518.596 3.874 1 5 KHBFRN CS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1Oc1ccccc1 ZINC000103253824 562820647 /nfs/dbraw/zinc/82/06/47/562820647.db2.gz SYLIGJHTFMQFDB-UHFFFAOYSA-N 0 0 538.542 3.568 1 5 KHBFRN NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C2 ZINC000103257802 562820952 /nfs/dbraw/zinc/82/09/52/562820952.db2.gz KBGOGNLLHWKIHU-UHFFFAOYSA-N 0 0 516.517 3.567 1 5 KHBFRN COc1ccc(NC(=O)N2CCc3c(sc(NC(=O)c4ccc([N+](=O)[O-])s4)c3C(N)=O)C2)cc1 ZINC000103257816 562820985 /nfs/dbraw/zinc/82/09/85/562820985.db2.gz HDXZVALCXUUYAO-UHFFFAOYSA-N 0 0 501.546 3.668 1 5 KHBFRN NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccc(F)cc1)C2 ZINC000103257822 562820990 /nfs/dbraw/zinc/82/09/90/562820990.db2.gz QAXSDZPHOSUWIW-UHFFFAOYSA-N 0 0 505.578 3.963 1 5 KHBFRN NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccc([N+](=O)[O-])cc1)C2 ZINC000103257828 562820995 /nfs/dbraw/zinc/82/09/95/562820995.db2.gz KQRLCBPQCDHLMU-UHFFFAOYSA-N 0 0 532.585 3.732 1 5 KHBFRN NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)NCc1ccccc1)C2 ZINC000103257831 562820959 /nfs/dbraw/zinc/82/09/59/562820959.db2.gz LIGDOCSYDXUCGW-UHFFFAOYSA-N 0 0 501.615 3.502 1 5 KHBFRN NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(S(=O)(=O)c1ccc(Br)cc1)C2 ZINC000103257840 562820949 /nfs/dbraw/zinc/82/09/49/562820949.db2.gz BNMPYMXTXANAEJ-UHFFFAOYSA-N 0 0 571.456 3.579 1 5 KHBFRN CCOC(=O)C1=C(C)N(C(C(=O)OCC)C(=O)OCC)C(C)=C(C(=O)OCC)C1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103258845 562821085 /nfs/dbraw/zinc/82/10/85/562821085.db2.gz VLXPIXXKTPIKAG-DTQAZKPQSA-N 0 0 558.584 3.709 1 5 KHBFRN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1cn(CCO)c2c3cccnc3c(O)cc2c1=O ZINC000103289380 562824007 /nfs/dbraw/zinc/82/40/07/562824007.db2.gz RXDZEVYIYOCYMD-UHFFFAOYSA-N 0 0 565.007 3.954 1 5 KHBFRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cn(CCO)c2c3cccnc3c(O)cc2c1=O ZINC000103289382 562823987 /nfs/dbraw/zinc/82/39/87/562823987.db2.gz OUTJNKJUSAKCSW-UHFFFAOYSA-N 0 0 565.007 3.954 1 5 KHBFRN Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c4cccnc4c(O)cc3c2=O)cc1 ZINC000103289418 562824013 /nfs/dbraw/zinc/82/40/13/562824013.db2.gz WZDDMLRASPVSML-UHFFFAOYSA-N 0 0 544.589 3.609 1 5 KHBFRN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(O)cc4c3=O)cc2)c1 ZINC000103290670 562824151 /nfs/dbraw/zinc/82/41/51/562824151.db2.gz FXCKQTULPSFSOC-UHFFFAOYSA-N 0 0 544.589 3.609 1 5 KHBFRN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(O)cc4c3=O)cc2)cc1 ZINC000103290672 562824156 /nfs/dbraw/zinc/82/41/56/562824156.db2.gz HHNBLPQNIKQTHQ-UHFFFAOYSA-N 0 0 544.589 3.609 1 5 KHBFRN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(O)cc4c3=O)cc2)c1 ZINC000103290675 562824140 /nfs/dbraw/zinc/82/41/40/562824140.db2.gz KQPKICUWNNARCL-UHFFFAOYSA-N 0 0 558.616 3.918 1 5 KHBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=c1/scc(-c2cnn3ccc(Br)cc23)n1C ZINC000103299137 562824850 /nfs/dbraw/zinc/82/48/50/562824850.db2.gz XGBTUBXCSIMWQZ-DYTRJAOYSA-N 0 0 508.379 3.670 1 5 KHBFRN CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CC[N+](C)([O-])CC5)ccn43)c12 ZINC000117877249 562829912 /nfs/dbraw/zinc/82/99/12/562829912.db2.gz ORWFYKVVNFEZBW-UHFFFAOYSA-N 0 0 568.682 3.889 1 5 KHBFRN CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)N(C)C4=O)O[C@@H]1CO ZINC000136848436 562831283 /nfs/dbraw/zinc/83/12/83/562831283.db2.gz IDJBSIHZPGRCAI-BJIUMZSASA-N 0 0 584.412 3.588 1 5 KHBFRN CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)CN(C)C4=O)O[C@@H]1CO ZINC000140204328 562832917 /nfs/dbraw/zinc/83/29/17/562832917.db2.gz QZADSWDHADURFQ-CUVWJXSFSA-N 0 0 570.429 3.948 1 5 KHBFRN CC1(C)OC[C@H]([C@H]2O[P@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)[C@H]3OC(C)(C)O[C@H]32)O1 ZINC000145955403 562837758 /nfs/dbraw/zinc/83/77/58/562837758.db2.gz JDPPBAVDMURBSO-AHJGHJDGSA-N 0 0 550.457 3.882 1 5 KHBFRN COC(=O)[C@@H]1C[C@]23c4ccccc4N(C)[C@@H]2C(C(F)(F)F)=C(c2ccc([N+](=O)[O-])cc2)N=C3N1C(C)=O ZINC000148578234 562841531 /nfs/dbraw/zinc/84/15/31/562841531.db2.gz STOSLYZGNWZDMV-VNZMSGEBSA-N 0 0 514.460 3.831 1 5 KHBFRN O=c1c2ccccc2n2nnc3ccc(NCCCN4CCN(CCCNc5ccc6nnn7c6c5c(=O)c5ccccc57)CC4)c1c32 ZINC000150361725 562843324 /nfs/dbraw/zinc/84/33/24/562843324.db2.gz BESDYXOPYOAWRZ-UHFFFAOYSA-N 0 0 638.736 3.903 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N3CCN(c5ccc([N+](=O)[O-])cc5)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000150600773 562847186 /nfs/dbraw/zinc/84/71/86/562847186.db2.gz FXSMOJUKJDUWIY-CEVPYIJPSA-N 0 0 633.610 3.981 1 5 KHBFRN C[C@H]([NH3+])C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169322636 562856861 /nfs/dbraw/zinc/85/68/61/562856861.db2.gz RTLWTNGNXISZBI-HNNXBMFYSA-N 0 0 502.497 3.770 1 5 KHBFRN C[C@@H]([NH3+])C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169322639 562856841 /nfs/dbraw/zinc/85/68/41/562856841.db2.gz RTLWTNGNXISZBI-OAHLLOKOSA-N 0 0 502.497 3.770 1 5 KHBFRN C[C@H](O)C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169322642 562856843 /nfs/dbraw/zinc/85/68/43/562856843.db2.gz ABYITXZQOACKCB-HNNXBMFYSA-N 0 0 503.481 3.803 1 5 KHBFRN COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)cn2)c(OC)c1 ZINC000169335158 562859595 /nfs/dbraw/zinc/85/95/95/562859595.db2.gz LIPPTJFBOBMXLK-MHZLTWQESA-N 0 0 563.636 3.886 1 5 KHBFRN COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)cn2)c(OC)c1 ZINC000169335159 562859627 /nfs/dbraw/zinc/85/96/27/562859627.db2.gz LIPPTJFBOBMXLK-HHHXNRCGSA-N 0 0 563.636 3.886 1 5 KHBFRN COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc([N+](=O)[O-])cc4)nn3)cc1)CC2 ZINC000169340292 562860627 /nfs/dbraw/zinc/86/06/27/562860627.db2.gz QXGGHPJENUFHEV-UHFFFAOYSA-N 0 0 551.581 3.519 1 5 KHBFRN [NH3+][C@H](Cc1cc(I)c(Oc2cccc([N+](=O)[O-])c2)c(I)c1)C(=O)[O-] ZINC000169346234 562861733 /nfs/dbraw/zinc/86/17/33/562861733.db2.gz IMMAGODRQNPGJT-CYBMUJFWSA-N 0 0 554.078 3.551 1 5 KHBFRN COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(OC(=O)c4ccc([N+](=O)[O-])cc4)c3c2=O)S1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000169347519 562862034 /nfs/dbraw/zinc/86/20/34/562862034.db2.gz NQPJBRPFZFQOGJ-RNDKRWLGSA-N 0 0 722.637 3.847 1 5 KHBFRN O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@@H](O)[C@@H]1O ZINC000169349271 562862494 /nfs/dbraw/zinc/86/24/94/562862494.db2.gz DWXJZYOAYLKQST-LDLGCBMHSA-N 0 0 596.461 3.849 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(COC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000169355707 562863774 /nfs/dbraw/zinc/86/37/74/562863774.db2.gz JNHZHWAWXANEFT-DAWSOKSASA-N 0 0 762.813 3.536 1 5 KHBFRN COC(=O)[C@@H]1C[C@@]23c4ccccc4N(C)[C@@H]2C(C(F)(F)F)=C(c2ccc([N+](=O)[O-])cc2)N=C3N1C(C)=O ZINC000169356344 562863825 /nfs/dbraw/zinc/86/38/25/562863825.db2.gz STOSLYZGNWZDMV-SNYIIPAISA-N 0 0 514.460 3.831 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000169362514 562864255 /nfs/dbraw/zinc/86/42/55/562864255.db2.gz DNTPWIYELJHBBB-DKRXFBIASA-N 0 0 776.840 3.578 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000169363446 562864331 /nfs/dbraw/zinc/86/43/31/562864331.db2.gz QSDYWKIHXOZPDJ-YDPWVXSMSA-N 0 0 790.867 3.969 1 5 KHBFRN CC[C@]1(O)c2cc3nc4c(c3C)c(=O)oc(=O)c4c3[nH]c(cc4[nH]c(cc(n2)[C@]1(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000169366529 562864512 /nfs/dbraw/zinc/86/45/12/562864512.db2.gz ATKVKVYJSDJQAS-FQWBETMZSA-N 0 0 614.655 3.994 1 5 KHBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725847 562871359 /nfs/dbraw/zinc/87/13/59/562871359.db2.gz QIFGLWSLSZQTRM-JGJJQLHZSA-N 0 0 544.589 3.752 1 5 KHBFRN CC[C@@]1(O)c2cc3nc4c(c3C)c(=O)oc(=O)c4c3[nH]c(cc4[nH]c(cc(n2)[C@@]1(C)O)c(C=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000195283594 562871624 /nfs/dbraw/zinc/87/16/24/562871624.db2.gz ATKVKVYJSDJQAS-KNCMCFJGSA-N 0 0 614.655 3.994 1 5 KHBFRN COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c3nnn(Cc3ccccc3[N+](=O)[O-])c4=O)[C@@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000195524786 562872193 /nfs/dbraw/zinc/87/21/93/562872193.db2.gz RQSLPIDCZACCJF-MSQIEAGJSA-N 0 0 706.712 3.590 1 5 KHBFRN CC[C@@H](C)OC(=O)[C@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@@H](C)CC)NC(=O)OCc1ccccc1 ZINC000195882093 562872390 /nfs/dbraw/zinc/87/23/90/562872390.db2.gz FSOHMFCAJUTNFT-JQOLTRQRSA-N 0 0 719.770 3.955 1 5 KHBFRN CC1(C)OC[C@H]([C@H]2O[P@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H]3OC(C)(C)O[C@H]32)O1 ZINC000204397062 562874417 /nfs/dbraw/zinc/87/44/17/562874417.db2.gz IHWLXVIGVQBSQG-KYGNLPSGSA-N 0 0 505.460 3.974 1 5 KHBFRN C/C=C1/C[N+]2([O-])[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000238741133 717162248 /nfs/dbraw/zinc/16/22/48/717162248.db2.gz LXXRGYCTYCLKTC-HHTPYUISSA-N 0 0 576.646 3.603 1 5 KHBFRN CO[C@H]1[C@H](O)[C@H](O)[C@@H](n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)N(C)C4=O)O[C@H]1CO ZINC000253632905 562882041 /nfs/dbraw/zinc/88/20/41/562882041.db2.gz DEZGMCLFUSECBD-CKJCMZDRSA-N 0 0 673.314 3.806 1 5 KHBFRN CO[C@H]1[C@H](O)[C@@H](O)[C@@H](n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)N(C)C4=O)O[C@H]1CO ZINC000253632909 562882023 /nfs/dbraw/zinc/88/20/23/562882023.db2.gz DEZGMCLFUSECBD-NABAQYPHSA-N 0 0 673.314 3.806 1 5 KHBFRN O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@@H]1O ZINC000253638509 562882451 /nfs/dbraw/zinc/88/24/51/562882451.db2.gz LEHQLDQOIPATGT-CEADGFMTSA-N 0 0 578.471 3.552 1 5 KHBFRN O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253638514 562882472 /nfs/dbraw/zinc/88/24/72/562882472.db2.gz LEHQLDQOIPATGT-XXRAGHFFSA-N 0 0 578.471 3.552 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(COC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253655062 562882647 /nfs/dbraw/zinc/88/26/47/562882647.db2.gz JNHZHWAWXANEFT-CKQNWEEOSA-N 0 0 762.813 3.536 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(COC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253655067 562882646 /nfs/dbraw/zinc/88/26/46/562882646.db2.gz JNHZHWAWXANEFT-OCLBEGICSA-N 0 0 762.813 3.536 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(COC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253655070 562882643 /nfs/dbraw/zinc/88/26/43/562882643.db2.gz JNHZHWAWXANEFT-XDIUXCQRSA-N 0 0 762.813 3.536 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253674062 562882736 /nfs/dbraw/zinc/88/27/36/562882736.db2.gz DNTPWIYELJHBBB-IUALDDGVSA-N 0 0 776.840 3.578 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253674068 562882723 /nfs/dbraw/zinc/88/27/23/562882723.db2.gz DNTPWIYELJHBBB-JJEVYUTFSA-N 0 0 776.840 3.578 1 5 KHBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253674075 562882725 /nfs/dbraw/zinc/88/27/25/562882725.db2.gz DNTPWIYELJHBBB-WRDSPIQFSA-N 0 0 776.840 3.578 1 5 KHBFRN COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C(=O)[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CC[N@+]6([O-])CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@H]76)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255204505 717171192 /nfs/dbraw/zinc/17/11/92/717171192.db2.gz CUSQNXIDWSRALE-VOIGOUBDSA-N 0 0 748.877 3.702 1 5 KHBFRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([N+]5([O-])CCN(C(=O)[C@@H]6CCCN6C(=O)C6=CN[C@@H]7C=CC=CC7=C6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000299832365 717181401 /nfs/dbraw/zinc/18/14/01/717181401.db2.gz GBVFUMQLSCGKQL-NBILVFBVSA-N 0 0 646.873 3.785 1 5 KHBFRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([N+]5([O-])CCN(C(=O)[C@@H]6CCCN6C(=O)C6=CN[C@H]7C=CC=CC7=C6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000299832370 717181261 /nfs/dbraw/zinc/18/12/61/717181261.db2.gz GBVFUMQLSCGKQL-YNDSXAEVSA-N 0 0 646.873 3.785 1 5 KHBFRN COC(=O)c1c(O)cccc1OCCCNC(=O)c1cn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2c1=O ZINC000299840517 562888591 /nfs/dbraw/zinc/88/85/91/562888591.db2.gz XSUZGQNOQRGFNJ-UHFFFAOYSA-N 0 0 549.511 3.788 1 5 KHBFRN COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 ZINC000299853146 562891104 /nfs/dbraw/zinc/89/11/04/562891104.db2.gz GMFHPQPBQAKMIW-UHFFFAOYSA-N 0 0 585.581 3.692 1 5 KHBFRN COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 ZINC000299853732 562891218 /nfs/dbraw/zinc/89/12/18/562891218.db2.gz OXVFRMCAENTUAC-UHFFFAOYSA-N 0 0 629.634 3.709 1 5 KHBFRN COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 ZINC000299854505 562891359 /nfs/dbraw/zinc/89/13/59/562891359.db2.gz ZZYJHNUULCMTJL-UHFFFAOYSA-N 0 0 541.528 3.675 1 5 KHBFRN O=C(CCCN1C(=O)C=CC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-] ZINC000299858040 562892373 /nfs/dbraw/zinc/89/23/73/562892373.db2.gz GBSPCDOSPAOGOD-UHFFFAOYSA-N 0 0 595.200 3.660 1 5 KHBFRN O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCN1C(=O)CCC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000299860405 562892938 /nfs/dbraw/zinc/89/29/38/562892938.db2.gz JGDCTTBORVVAHJ-UHFFFAOYSA-N 0 0 583.189 3.746 1 5 KHBFRN O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCN1C(=O)C=CC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000299863507 562893843 /nfs/dbraw/zinc/89/38/43/562893843.db2.gz PGJAFRRRBINYOE-UHFFFAOYSA-N 0 0 581.173 3.522 1 5 KHBFRN O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCCN1C(=O)C=CC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000299865249 562894341 /nfs/dbraw/zinc/89/43/41/562894341.db2.gz TUTZTHFBHHMXBH-UHFFFAOYSA-N 0 0 595.200 3.912 1 5 KHBFRN Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)ccc1O ZINC000299866741 562894749 /nfs/dbraw/zinc/89/47/49/562894749.db2.gz WOKAQBDWOFXYOP-QHCPKHFHSA-N 0 0 539.545 3.552 1 5 KHBFRN O=C(CCCN1C(=O)CCC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-] ZINC000299867715 562894928 /nfs/dbraw/zinc/89/49/28/562894928.db2.gz YNPIHUCSNOCSLE-UHFFFAOYSA-N 0 0 597.216 3.884 1 5 KHBFRN Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)n(C(=S)NN)n3)cc2)cc1 ZINC000299868826 562895171 /nfs/dbraw/zinc/89/51/71/562895171.db2.gz SKPSGUXVJKZFIK-UHFFFAOYSA-N 0 0 508.585 3.831 1 5 KHBFRN Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N(C)C ZINC000299868852 562895189 /nfs/dbraw/zinc/89/51/89/562895189.db2.gz SMNONNAPTJQQQL-CONSDPRKSA-N 0 0 667.829 3.542 1 5 KHBFRN Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N(C)C ZINC000299868853 562895211 /nfs/dbraw/zinc/89/52/11/562895211.db2.gz SMNONNAPTJQQQL-IOWSJCHKSA-N 0 0 667.829 3.542 1 5 KHBFRN COCCN(C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000473106830 562898278 /nfs/dbraw/zinc/89/82/78/562898278.db2.gz XTNPQSRETUCLAG-IBGZPJMESA-N 0 0 504.587 3.817 1 5 KHBFRN O=C([O-])[C@H](Cc1c[nH]c2ccc(OCCCCC3CC[NH2+]CC3)cc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000473136457 562901090 /nfs/dbraw/zinc/90/10/90/562901090.db2.gz RRVPNCOMVGBLLU-VWLOTQADSA-N 0 0 544.630 3.599 1 5 KHBFRN NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2ccnc2[N+](=O)[O-])cc1 ZINC000473179062 562903327 /nfs/dbraw/zinc/90/33/27/562903327.db2.gz BVCAMMFFQYWHOG-UHFFFAOYSA-N 0 0 513.539 3.966 1 5 KHBFRN NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1 ZINC000473179108 562903353 /nfs/dbraw/zinc/90/33/53/562903353.db2.gz UMEDGXJLECGVPB-UHFFFAOYSA-N 0 0 513.539 3.966 1 5 KHBFRN COc1c([N-]S(=O)(=O)C[N+]23CCN(CC2)CC3)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12 ZINC000653718366 562908655 /nfs/dbraw/zinc/90/86/55/562908655.db2.gz RNSCOCBEIXDIIF-UHFFFAOYSA-O 0 0 694.875 3.524 1 5 KHBFRN CC(C)(C)OC(=O)C1=C(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 ZINC000653735507 562909602 /nfs/dbraw/zinc/90/96/02/562909602.db2.gz YMAIEFYJICJEIX-FUFSCUOVSA-N 0 0 746.790 3.944 1 5 KHBFRN Cc1nc2cc(C)ccn2c1C(=O)NCCCC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 ZINC000653743730 562910248 /nfs/dbraw/zinc/91/02/48/562910248.db2.gz CJDVOEMSAZALIP-UHFFFAOYSA-N 0 0 617.610 3.707 1 5 KHBFRN Cc1nc2cc(C)ccn2c1C(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 ZINC000653746681 562910475 /nfs/dbraw/zinc/91/04/75/562910475.db2.gz KZKYTXWUQQCNLV-UHFFFAOYSA-N 0 0 532.504 3.810 1 5 KHBFRN CN(CCN(C)C(=O)c1coc2ccccc2c1=O)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000653780737 562912112 /nfs/dbraw/zinc/91/21/12/562912112.db2.gz CASABOSNGORYTE-UHFFFAOYSA-N 0 0 588.598 3.737 1 5 KHBFRN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793644 562912818 /nfs/dbraw/zinc/91/28/18/562912818.db2.gz HZKRIAYPKCGAPE-CMJOXMDJSA-N 0 0 520.502 3.951 1 5 KHBFRN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793645 562912810 /nfs/dbraw/zinc/91/28/10/562912810.db2.gz HZKRIAYPKCGAPE-IQMFZBJNSA-N 0 0 520.502 3.951 1 5 KHBFRN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793646 562912796 /nfs/dbraw/zinc/91/27/96/562912796.db2.gz HZKRIAYPKCGAPE-NPMXOYFQSA-N 0 0 520.502 3.951 1 5 KHBFRN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793647 562912821 /nfs/dbraw/zinc/91/28/21/562912821.db2.gz HZKRIAYPKCGAPE-WNSKOXEYSA-N 0 0 520.502 3.951 1 5 KHBFRN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(C(=O)OCCn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793662 562912804 /nfs/dbraw/zinc/91/28/04/562912804.db2.gz KTIOIWKPYJUSTA-JOCHJYFZSA-N 0 0 506.475 3.563 1 5 KHBFRN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(C(=O)OCCn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793663 562912825 /nfs/dbraw/zinc/91/28/25/562912825.db2.gz KTIOIWKPYJUSTA-QFIPXVFZSA-N 0 0 506.475 3.563 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000653799677 562913352 /nfs/dbraw/zinc/91/33/52/562913352.db2.gz NZONWIGVUPLQBZ-GLMMHSNRSA-N 0 0 562.531 3.835 1 5 KHBFRN O=c1cc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc43)cc2)c(=O)[nH]1 ZINC000653804945 562913604 /nfs/dbraw/zinc/91/36/04/562913604.db2.gz YJYIQAKHAHHGDA-UHFFFAOYSA-N 0 0 614.640 3.548 1 5 KHBFRN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000653813165 562913928 /nfs/dbraw/zinc/91/39/28/562913928.db2.gz KEEJVAYQULJJOT-GLMMHSNRSA-N 0 0 562.531 3.835 1 5 KHBFRN O=[N+]([O-])c1cc(-c2csc(N[C@H](CO)c3nc4ccccc4n3CCOCCO)n2)ccc1Cl ZINC000012507235 561711087 /nfs/dbraw/zinc/71/10/87/561711087.db2.gz DUUPMTAWGXFJIV-QGZVFWFLSA-N 0 0 503.968 3.876 3 5 KHBFRN O=[N+]([O-])c1cc(-c2csc(N[C@@H](CO)c3nc4ccccc4n3CCOCCO)n2)ccc1Cl ZINC000012507237 561711109 /nfs/dbraw/zinc/71/11/09/561711109.db2.gz DUUPMTAWGXFJIV-KRWDZBQOSA-N 0 0 503.968 3.876 3 5 KHBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1 ZINC000013878922 561735385 /nfs/dbraw/zinc/73/53/85/561735385.db2.gz WOVIIODUEVTMFY-HXUWFJFHSA-N 0 0 512.364 3.640 3 5 KHBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1 ZINC000013878923 561735393 /nfs/dbraw/zinc/73/53/93/561735393.db2.gz WOVIIODUEVTMFY-FQEVSTJZSA-N 0 0 512.364 3.640 3 5 KHBFRN COc1ccc(CCNc2ccc([C@@H](CC(N)=O)NC(=O)c3cc(OC)ccc3OC)cc2[N+](=O)[O-])cc1 ZINC000015935802 561753162 /nfs/dbraw/zinc/75/31/62/561753162.db2.gz CKVCOGZVNQAPAL-HSZRJFAPSA-N 0 0 522.558 3.622 3 5 KHBFRN COc1ccc(CCNc2ccc([C@H](CC(N)=O)NC(=O)c3cc(OC)ccc3OC)cc2[N+](=O)[O-])cc1 ZINC000015935803 561753213 /nfs/dbraw/zinc/75/32/13/561753213.db2.gz CKVCOGZVNQAPAL-QHCPKHFHSA-N 0 0 522.558 3.622 3 5 KHBFRN COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c1 ZINC000015937555 561753475 /nfs/dbraw/zinc/75/34/75/561753475.db2.gz SUMVPOGPJNOVIP-NRFANRHFSA-N 0 0 514.485 3.849 3 5 KHBFRN COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c1 ZINC000015937556 561753531 /nfs/dbraw/zinc/75/35/31/561753531.db2.gz SUMVPOGPJNOVIP-OAQYLSRUSA-N 0 0 514.485 3.849 3 5 KHBFRN CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307196 561754765 /nfs/dbraw/zinc/75/47/65/561754765.db2.gz RECADHIKMKJDLY-WNCULLNHSA-N 0 0 566.571 3.593 3 5 KHBFRN CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307198 561754775 /nfs/dbraw/zinc/75/47/75/561754775.db2.gz RECADHIKMKJDLY-HOFKKMOUSA-N 0 0 566.571 3.593 3 5 KHBFRN CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000095603684 562780588 /nfs/dbraw/zinc/78/05/88/562780588.db2.gz TWDOXCPTSBQPQN-KRWDZBQOSA-N 0 0 519.484 3.634 3 5 KHBFRN CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000095603685 562780590 /nfs/dbraw/zinc/78/05/90/562780590.db2.gz TWDOXCPTSBQPQN-QGZVFWFLSA-N 0 0 519.484 3.634 3 5 KHBFRN