smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CN=Nc1nc(=O)c2ccccc2[n-]1)OC(C)=O ZINC000005543421 561696453 /nfs/dbraw/zinc/69/64/53/561696453.db2.gz NXQAIXRQWKUENK-CTBCDVTOSA-N -1 3 548.505 0.611 1 30 KCEFHM CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CCNC(N)=N[N+](=O)[O-])[C@H](C)N([O-])C=O ZINC000013470359 561713836 /nfs/dbraw/zinc/71/38/36/561713836.db2.gz HUBNMJYLBBXLHV-BARDWOONSA-N -1 3 500.582 0.587 1 30 KCEFHM CC1(C)NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000013584112 561720333 /nfs/dbraw/zinc/72/03/33/561720333.db2.gz XWZYWFHHLWISBR-SLFFLAALSA-N -1 3 515.611 0.554 1 30 KCEFHM CS(=O)(=O)[N-][C@H](COCc1ccccc1)C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c1ccccc1 ZINC000013780256 561729012 /nfs/dbraw/zinc/72/90/12/561729012.db2.gz PAURRTCLMITPQE-RBBKRZOGSA-N -1 3 525.649 0.954 1 30 KCEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)N[O-])C(C)(C)C ZINC000013802347 561730816 /nfs/dbraw/zinc/73/08/16/561730816.db2.gz WCAJZIQDOXGWAG-CEXWTWQISA-N -1 3 527.644 0.737 1 30 KCEFHM COCCN(CCOC)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H](C(=O)N[O-])C1 ZINC000013804737 561731395 /nfs/dbraw/zinc/73/13/95/561731395.db2.gz FKPCCEUCLYUJQA-MRXNPFEDSA-N -1 3 523.406 0.344 1 30 KCEFHM COCCN(CCOC)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H](C(=O)N[O-])C1 ZINC000013804739 561731404 /nfs/dbraw/zinc/73/14/04/561731404.db2.gz FKPCCEUCLYUJQA-INIZCTEOSA-N -1 3 523.406 0.344 1 30 KCEFHM CCCCOc1ccc(S(=O)(=O)N2C[C@@H]([N-]S(=O)(=O)c3cn(C)cn3)C[C@@H]2C(=O)NO)cc1 ZINC000013835728 561734333 /nfs/dbraw/zinc/73/43/33/561734333.db2.gz OPSKOPUCTQQUTB-WMLDXEAASA-N -1 3 501.587 0.215 1 30 KCEFHM COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CCN(C)CC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000022940033 561760864 /nfs/dbraw/zinc/76/08/64/561760864.db2.gz QRDJMZMVDBUNNQ-JOCHJYFZSA-N -1 3 517.608 0.354 1 30 KCEFHM COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CCN(C)CC3)C[C@H]2C(=O)N[O-])cc1 ZINC000022940036 561760822 /nfs/dbraw/zinc/76/08/22/561760822.db2.gz QRDJMZMVDBUNNQ-QFIPXVFZSA-N -1 3 517.608 0.354 1 30 KCEFHM COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173291 561770421 /nfs/dbraw/zinc/77/04/21/561770421.db2.gz SDWZXVTWORCAMD-BKDDMOKXSA-N -1 3 582.562 0.156 1 30 KCEFHM COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173291 561770419 /nfs/dbraw/zinc/77/04/19/561770419.db2.gz SDWZXVTWORCAMD-BKDDMOKXSA-N -1 3 582.562 0.156 1 30 KCEFHM COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)N[O-] ZINC000026175632 561770851 /nfs/dbraw/zinc/77/08/51/561770851.db2.gz DJHHWICBNMFRPK-WOJBJXKFSA-N -1 3 522.580 0.711 1 30 KCEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)CNc2cnccn2)C(=O)N[O-])cc1 ZINC000026182265 561771976 /nfs/dbraw/zinc/77/19/76/561771976.db2.gz GPJIEIZMCWYLHR-HXUWFJFHSA-N -1 3 572.600 0.897 1 30 KCEFHM COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCC[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)N[O-] ZINC000026182287 561771980 /nfs/dbraw/zinc/77/19/80/561771980.db2.gz DJHHWICBNMFRPK-VQTJNVASSA-N -1 3 522.580 0.711 1 30 KCEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)CNc2cnccn2)C(=O)N[O-])cc1 ZINC000026186881 561772729 /nfs/dbraw/zinc/77/27/29/561772729.db2.gz IKWLLNQMEPQLNN-LJQANCHMSA-N -1 3 558.573 0.507 1 30 KCEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCNCC2)C(=O)N[O-])cc1 ZINC000026403465 561789115 /nfs/dbraw/zinc/78/91/15/561789115.db2.gz UYZJHIMWVUKUOA-HXUWFJFHSA-N -1 3 534.591 0.701 1 30 KCEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)N[O-])cc1 ZINC000026404318 561789357 /nfs/dbraw/zinc/78/93/57/561789357.db2.gz DVXDZENYHAGFRW-JOCHJYFZSA-N -1 3 576.628 0.960 1 30 KCEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(S(C)(=O)=O)CC2)C(=O)N[O-])cc1 ZINC000026473047 561790833 /nfs/dbraw/zinc/79/08/33/561790833.db2.gz JOWJBDDXZQDSJB-OAQYLSRUSA-N -1 3 612.683 0.373 1 30 KCEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2C[C@@H](C)O[C@@H](C)C2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-] ZINC000026577229 561801211 /nfs/dbraw/zinc/80/12/11/561801211.db2.gz FJNKHZSZRBTEEM-LUYSREMJSA-N -1 3 555.673 0.697 1 30 KCEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2C[C@H](C)O[C@@H](C)C2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-] ZINC000026577230 561801288 /nfs/dbraw/zinc/80/12/88/561801288.db2.gz FJNKHZSZRBTEEM-FCMAGTKHSA-N -1 3 555.673 0.697 1 30 KCEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2C[C@@H](C)O[C@H](C)C2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-] ZINC000026577231 561801206 /nfs/dbraw/zinc/80/12/06/561801206.db2.gz FJNKHZSZRBTEEM-ADAARDCZSA-N -1 3 555.673 0.697 1 30 KCEFHM CCOC(=O)N1CCN(C(=O)CNC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N2)CC1 ZINC000026577544 561801677 /nfs/dbraw/zinc/80/16/77/561801677.db2.gz CORPTZINLVHMSN-BDTNDASRSA-N -1 3 612.725 0.705 1 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NOVJFAUTBKKWPT-WCIQWLHISA-N -1 3 541.646 0.309 1 30 KCEFHM CCOC(=O)N1CCN(C(=O)CNC(=O)[C@@H]2CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N2)CC1 ZINC000026579781 561805269 /nfs/dbraw/zinc/80/52/69/561805269.db2.gz DHMSFVZDNDGURH-HBMCJLEFSA-N -1 3 598.698 0.362 1 30 KCEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(C)CC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)N[O-] ZINC000026579939 561805344 /nfs/dbraw/zinc/80/53/44/561805344.db2.gz BXSRLPPMIBAUNG-HBMCJLEFSA-N -1 3 554.689 0.178 1 30 KCEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC(O)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-] ZINC000026580312 561805778 /nfs/dbraw/zinc/80/57/78/561805778.db2.gz FSVQBLXZMJFWFD-ZCNNSNEGSA-N -1 3 541.646 0.045 1 30 KCEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC(O)CC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)N[O-] ZINC000026648022 561807802 /nfs/dbraw/zinc/80/78/02/561807802.db2.gz MKVUXIPUESAOLW-HBMCJLEFSA-N -1 3 555.673 0.387 1 30 KCEFHM CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@@H](NS(=O)(=O)c1cccc2cccc(=O)n21)C(=O)N[O-])C(C)(C)C ZINC000026661557 561810374 /nfs/dbraw/zinc/81/03/74/561810374.db2.gz GZKUZDYPVFZUJQ-DBVUQKKJSA-N -1 3 537.639 0.391 1 30 KCEFHM CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](NS(=O)(=O)c1cccc2cccc(=O)n21)C(=O)N[O-])C(C)(C)C ZINC000026661569 561810371 /nfs/dbraw/zinc/81/03/71/561810371.db2.gz GZKUZDYPVFZUJQ-AHRSYUTCSA-N -1 3 537.639 0.391 1 30 KCEFHM Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[n-]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)cs1 ZINC000026668241 561811678 /nfs/dbraw/zinc/81/16/78/561811678.db2.gz MRFGPECTUPZSDN-NTKDMRAZSA-O -1 3 698.745 0.409 1 30 KCEFHM CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CCNC(N)=NS(C)(=O)=O)[C@H](C(C)C)N([O-])C=O ZINC000027423291 561857949 /nfs/dbraw/zinc/85/79/49/561857949.db2.gz MQLHBSAEUUVJRX-BDXSIMOUSA-N -1 3 561.731 0.991 1 30 KCEFHM CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(N)=NS(C)(=O)=O)C(=O)Nc1nccs1)[C@H](C(C)C)N([O-])C=O ZINC000027427012 561858526 /nfs/dbraw/zinc/85/85/26/561858526.db2.gz YBQLENDMILTZBB-IKGGRYGDSA-N -1 3 547.704 0.745 1 30 KCEFHM CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CCNC(N)=NS(C)(=O)=O)[C@H](C)N([O-])C=O ZINC000027427205 561858677 /nfs/dbraw/zinc/85/86/77/561858677.db2.gz QUEIBYWBRFSDLX-QXSJWSMHSA-N -1 3 533.677 0.355 1 30 KCEFHM CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=NS(C)(=O)=O)C(=O)Nc1nccs1)N([O-])C=O ZINC000027436845 561860216 /nfs/dbraw/zinc/86/02/16/561860216.db2.gz ZLIOUDYFRDHHSM-IKGGRYGDSA-N -1 3 547.704 0.889 1 30 KCEFHM C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CCP(=O)([O-])[O-])CC2)C1 ZINC000027521957 561864286 /nfs/dbraw/zinc/86/42/86/561864286.db2.gz PEYZWROTUVWOQI-RXVVDRJESA-N -1 3 629.721 0.304 1 30 KCEFHM C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CCP(=O)([O-])[O-])CC2)C1 ZINC000027521959 561864303 /nfs/dbraw/zinc/86/43/03/561864303.db2.gz PEYZWROTUVWOQI-NQIIRXRSSA-N -1 3 629.721 0.304 1 30 KCEFHM C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CCP(=O)([O-])[O-])CC2)C1 ZINC000027521961 561864324 /nfs/dbraw/zinc/86/43/24/561864324.db2.gz PEYZWROTUVWOQI-GHTZIAJQSA-N -1 3 629.721 0.304 1 30 KCEFHM C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CCP(=O)([O-])[O-])CC2)C1 ZINC000027521963 561864327 /nfs/dbraw/zinc/86/43/27/561864327.db2.gz PEYZWROTUVWOQI-WIYYLYMNSA-N -1 3 629.721 0.304 1 30 KCEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)N[O-])C(C)(C)C ZINC000027552038 561868192 /nfs/dbraw/zinc/86/81/92/561868192.db2.gz QKZJSMFYXFCVSP-AYOQOUSVSA-N -1 3 525.628 0.273 1 30 KCEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2nc[nH]c(=O)c2c1)C(=O)N[O-])C(C)(C)C ZINC000027552335 561868373 /nfs/dbraw/zinc/86/83/73/561868373.db2.gz GPENKXZRTRUYOG-BPQIPLTHSA-N -1 3 538.627 0.015 1 30 KCEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2C)C(=O)N[O-])C(C)(C)C ZINC000027553648 561868817 /nfs/dbraw/zinc/86/88/17/561868817.db2.gz PHLXTQREAVEZFN-JRGCBEDISA-N -1 3 553.682 0.687 1 30 KCEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2c(=O)[nH]cnc21)C(=O)N[O-])C(C)(C)C ZINC000027553845 561868773 /nfs/dbraw/zinc/86/87/73/561868773.db2.gz WOGYYBSXXNJSRS-FHLIZLRMSA-N -1 3 538.627 0.015 1 30 KCEFHM CN[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])C(C)C ZINC000027988427 561892689 /nfs/dbraw/zinc/89/26/89/561892689.db2.gz VVHALEBVTPLGHL-VJANTYMQSA-N -1 3 512.698 0.695 1 30 KCEFHM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](N)CS)C(C)C)C(=O)[O-] ZINC000027996617 561893917 /nfs/dbraw/zinc/89/39/17/561893917.db2.gz BRWFDVXNCLCBHT-JPLJXNOCSA-N -1 3 512.698 0.824 1 30 KCEFHM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCS)C(C)C)C(=O)[O-] ZINC000028001571 561894793 /nfs/dbraw/zinc/89/47/93/561894793.db2.gz DNNUOYRZIKPEOD-VJANTYMQSA-N -1 3 512.698 0.824 1 30 KCEFHM CSCC[C@H](N)C(=O)N([O-])C[C@H]1O[C@@H](Cn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000028022427 561898771 /nfs/dbraw/zinc/89/87/71/561898771.db2.gz 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C=CC[C@H](NC(=O)[C@@H]([N-]S(=O)(=O)N1CCOCC1)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540506 562755792 /nfs/dbraw/zinc/75/57/92/562755792.db2.gz GNIIVXQGFBZGAC-OFEGBEERSA-N -1 3 772.913 0.216 1 30 KCEFHM C=CC[C@H](NC(=O)[C@@H]([N-]S(=O)(=O)N1CCOCC1)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540507 562755788 /nfs/dbraw/zinc/75/57/88/562755788.db2.gz GNIIVXQGFBZGAC-DYFQPDDQSA-N -1 3 772.913 0.216 1 30 KCEFHM C=CC[C@H](NC(=O)[C@@H]([N-]S(=O)(=O)N1CCOCC1)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540508 562755784 /nfs/dbraw/zinc/75/57/84/562755784.db2.gz GNIIVXQGFBZGAC-QKUYTOGTSA-N -1 3 772.913 0.216 1 30 KCEFHM C=CC[C@H](NC(=O)[C@@H]([N-]S(=O)(=O)N1CCOCC1)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540509 562755786 /nfs/dbraw/zinc/75/57/86/562755786.db2.gz GNIIVXQGFBZGAC-STVCLKQXSA-N -1 3 772.913 0.216 1 30 KCEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)nn3)cc2)[C@@H](C(=O)N[O-])C(C)C)cc1 ZINC000095551599 562760319 /nfs/dbraw/zinc/76/03/19/562760319.db2.gz HBDUXNUNXGZOCK-VLIRCAPWSA-N -1 3 829.898 0.603 1 30 KCEFHM NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC(=O)N[O-])Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000095583270 562772886 /nfs/dbraw/zinc/77/28/86/562772886.db2.gz BZKOMDWHRRVIDX-DFZCOPKLSA-N -1 3 743.822 0.686 1 30 KCEFHM C=C1C(=O)C2=C(C([O-])=C1[NH+]=C1C=CC(=Nc3c(C)c(O)c4c(c3[O-])[C@H](COC(N)=O)[C@@]3(OC)[C@@H]5N[C@@H]5CN43)C=C1)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000095606145 562781912 /nfs/dbraw/zinc/78/19/12/562781912.db2.gz LYZYRIQBPULMMX-LUROVMKNSA-N -1 3 742.746 0.145 1 30 KCEFHM C=C1C(=O)C2=C(C([O-])=C1[NH+]=C1C=CC(=Nc3c(C)c(O)c4c(c3[O-])[C@H](COC(N)=O)[C@]3(OC)[C@@H]5N[C@@H]5CN43)C=C1)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000095606146 562781939 /nfs/dbraw/zinc/78/19/39/562781939.db2.gz LYZYRIQBPULMMX-CSXXHBCWSA-N -1 3 742.746 0.145 1 30 KCEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)nc3)NC(=O)[N-]C1=O)C2 ZINC000096173592 562791455 /nfs/dbraw/zinc/79/14/55/562791455.db2.gz RCABBFQFVTXYOF-HHHXNRCGSA-N -1 3 527.541 0.540 1 30 KCEFHM COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)[C@]3(CC4)NC(=O)NC3=O)NC(=O)[N-]C1=O)C2 ZINC000096173600 562791461 /nfs/dbraw/zinc/79/14/61/562791461.db2.gz KKMDEELQLJYHQZ-FTJBHMTQSA-N -1 3 517.473 0.401 1 30 KCEFHM COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)[C@@]3(CC4)NC(=O)NC3=O)NC(=O)[N-]C1=O)C2 ZINC000096173601 562791477 /nfs/dbraw/zinc/79/14/77/562791477.db2.gz KKMDEELQLJYHQZ-CLJLJLNGSA-N -1 3 517.473 0.401 1 30 KCEFHM CCN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)[N-]C4=O)cc3)C2)CC1 ZINC000096173618 562791432 /nfs/dbraw/zinc/79/14/32/562791432.db2.gz PMXSSNJPHGKQIW-JIYROHSKSA-N -1 3 598.660 0.798 1 30 KCEFHM CCN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)[N-]C4=O)cc3)C2)CC1 ZINC000096173619 562791441 /nfs/dbraw/zinc/79/14/41/562791441.db2.gz PMXSSNJPHGKQIW-JPQMRUPTSA-N -1 3 598.660 0.798 1 30 KCEFHM CCN1CCN(C(=O)[C@@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1 ZINC000096173621 562791483 /nfs/dbraw/zinc/79/14/83/562791483.db2.gz HEFRSJYQVAKNAZ-XYFQYJLHSA-N -1 3 598.660 0.940 1 30 KCEFHM CCN1CCN(C(=O)[C@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1 ZINC000096173622 562791458 /nfs/dbraw/zinc/79/14/58/562791458.db2.gz HEFRSJYQVAKNAZ-HVIPQOSHSA-N -1 3 598.660 0.940 1 30 KCEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@H]4C(=O)N4CCN(C)CC4)cc3)NC(=O)[N-]C1=O)C2 ZINC000096173629 562791475 /nfs/dbraw/zinc/79/14/75/562791475.db2.gz GLMVHKDHYPQGMA-VVFBEHOQSA-N -1 3 584.633 0.550 1 30 KCEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@@H]4C(=O)N4CCN(C)CC4)cc3)NC(=O)[N-]C1=O)C2 ZINC000096173630 562791480 /nfs/dbraw/zinc/79/14/80/562791480.db2.gz GLMVHKDHYPQGMA-OOWIMERYSA-N -1 3 584.633 0.550 1 30 KCEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CCN(C)CC4)ccc3OC)NC(=O)[N-]C1=O)C2 ZINC000096173636 562791515 /nfs/dbraw/zinc/79/15/15/562791515.db2.gz LSNWVSIFUCSPGI-HHHXNRCGSA-N -1 3 532.557 0.072 1 30 KCEFHM CCN1CCN(C(=O)c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)n2)CC1 ZINC000096173637 562791503 /nfs/dbraw/zinc/79/15/03/562791503.db2.gz HTRUIAPEJOFNMQ-MUUNZHRXSA-N -1 3 546.584 0.462 1 30 KCEFHM CCN1CCN(C(=O)[C@H]2CCC(=O)N2c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)n2)CC1 ZINC000096173644 562791529 /nfs/dbraw/zinc/79/15/29/562791529.db2.gz RKRZFMWPVKNRPF-GPNASLBKSA-N -1 3 629.674 0.344 1 30 KCEFHM CCN1CCN([C@@H](CO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1 ZINC000096173754 562791498 /nfs/dbraw/zinc/79/14/98/562791498.db2.gz ANMLNJVXFBSDMU-ABYGYWHVSA-N -1 3 531.613 0.952 1 30 KCEFHM CCN1CCN([C@H](CO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)CC1 ZINC000096173755 562791512 /nfs/dbraw/zinc/79/15/12/562791512.db2.gz ANMLNJVXFBSDMU-VAVYLYDRSA-N -1 3 531.613 0.952 1 30 KCEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C[C@]4(C)NC(=O)NC4=O)cc3)NC(=O)[N-]C1=O)C2 ZINC000096173802 562791508 /nfs/dbraw/zinc/79/15/08/562791508.db2.gz RPIXUTROJMVGDZ-IZZNHLLZSA-N -1 3 501.499 0.422 1 30 KCEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C[C@@]4(C)NC(=O)NC4=O)cc3)NC(=O)[N-]C1=O)C2 ZINC000096173803 562791538 /nfs/dbraw/zinc/79/15/38/562791538.db2.gz RPIXUTROJMVGDZ-CLJLJLNGSA-N -1 3 501.499 0.422 1 30 KCEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC[C@]43NC(=O)NC3=O)NC(=O)[N-]C1=O)C2 ZINC000096173824 562791548 /nfs/dbraw/zinc/79/15/48/562791548.db2.gz OFTHGWAFADRYEA-SXOMAYOGSA-N -1 3 513.510 0.652 1 30 KCEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC[C@@]43NC(=O)NC3=O)NC(=O)[N-]C1=O)C2 ZINC000096173825 562791517 /nfs/dbraw/zinc/79/15/17/562791517.db2.gz OFTHGWAFADRYEA-KAYWLYCHSA-N -1 3 513.510 0.652 1 30 KCEFHM COc1c2cc(C)c3c(c2c([O-])c2c1[C@@H](O[C@H]1C[C@@](C)(O)[C@H](O)[C@H](C)O1)C[C@H](O)C2=O)O[C@]1(O[C@H]2C[C@@H](O)[C@@](O)(C(C)=O)[C@H](C)O2)[C@H]2O[C@](C(OC)OC)(O[C@@H]32)[C@]12CO2 ZINC000096901501 562797139 /nfs/dbraw/zinc/79/71/39/562797139.db2.gz OIAMNLQWYUHUAN-FVHIEPIMSA-N -1 3 834.821 0.590 1 30 KCEFHM C=CCOC(=O)NC[C@@H](N)C(=O)[C@H](C(=O)N[O-])N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1 ZINC000100911678 562808534 /nfs/dbraw/zinc/80/85/34/562808534.db2.gz AWGBBPLIXSJJSK-WIYYLYMNSA-N -1 3 564.573 0.297 1 30 KCEFHM C=CCOC(=O)NC[C@H](N)C(=O)[C@H](C(=O)N[O-])N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1 ZINC000100911686 562808531 /nfs/dbraw/zinc/80/85/31/562808531.db2.gz AWGBBPLIXSJJSK-GHTZIAJQSA-N -1 3 564.573 0.297 1 30 KCEFHM CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-] ZINC000101033455 562808725 /nfs/dbraw/zinc/80/87/25/562808725.db2.gz CXGBKGIROPIGRV-WOTXACPJSA-N -1 3 585.658 0.467 1 30 KCEFHM CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-] ZINC000101033456 562808746 /nfs/dbraw/zinc/80/87/46/562808746.db2.gz CXGBKGIROPIGRV-UAGKTBOXSA-N -1 3 585.658 0.467 1 30 KCEFHM CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-] ZINC000101033458 562808736 /nfs/dbraw/zinc/80/87/36/562808736.db2.gz CXGBKGIROPIGRV-OKYWTRNGSA-N -1 3 585.658 0.467 1 30 KCEFHM CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-] ZINC000101033462 562808757 /nfs/dbraw/zinc/80/87/57/562808757.db2.gz CXGBKGIROPIGRV-AXFQPOKPSA-N -1 3 585.658 0.467 1 30 KCEFHM CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)C(=O)N[O-])CC1 ZINC000114990575 562828748 /nfs/dbraw/zinc/82/87/48/562828748.db2.gz YYKOFMPNFHGOJF-QHCPKHFHSA-N -1 3 563.658 0.543 1 30 KCEFHM 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