smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCS(=O)(=O)N[C@H](CC#Cc1ccc2[nH]c(=O)n(CCC3CC[NH2+]CC3)c(=O)c2c1)C(=O)[O-] ZINC000001540138 561677090 /nfs/dbraw/zinc/67/70/90/561677090.db2.gz XXKSQVUDIFBORE-OAQYLSRUSA-N 0 0 504.609 0.994 1 30 KCEFRN COCC1=C(C(=O)O[C@@H](C)OC(=O)OC(C)C)N2C(=O)[C@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@@H]2SC1 ZINC000003830458 560189813 /nfs/dbraw/zinc/18/98/13/560189813.db2.gz LTINZAODLRIQIX-FWXBVMKVSA-N 0 0 557.607 0.827 1 30 in-vitro KCEFRN COCC1=C(C(=O)O[C@@H](C)OC(=O)OC(C)C)N2C(=O)[C@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1 ZINC000003830460 560189765 /nfs/dbraw/zinc/18/97/65/560189765.db2.gz LTINZAODLRIQIX-QHHIRZJHSA-N 0 0 557.607 0.827 1 30 in-vitro KCEFRN CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3nnnn3C)[C@@H](OC(=O)c3ccccc3)S(=O)(=O)[C@H]12 ZINC000003916903 561685173 /nfs/dbraw/zinc/68/51/73/561685173.db2.gz PROKPTFPFXYIQT-CVAIRZPRSA-N 0 0 535.604 0.966 1 30 KCEFRN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000003922427 561685895 /nfs/dbraw/zinc/68/58/95/561685895.db2.gz IDHPTXMIDFPFMV-GBBGEASQSA-N 0 0 512.698 0.824 1 30 KCEFRN C/C=C1/NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O ZINC000003944185 561689757 /nfs/dbraw/zinc/68/97/57/561689757.db2.gz MEJLVLMAJJRLCR-LSUWEBKGSA-N 0 0 542.724 0.894 1 30 KCEFRN CCC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)CC)[C@@H]4[C@]35CO[C@]4(C(=O)OC)[C@@H](O)[C@H](O)[C@@H]5[C@@]2(C)CC1=O ZINC000003979093 561692164 /nfs/dbraw/zinc/69/21/64/561692164.db2.gz UBTDOTATRXDQMG-VJKMGICZSA-N 0 0 550.557 0.356 1 30 KCEFRN CCOC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)OCC)[C@@H]4[C@]35CO[C@]4(C(=O)OC)[C@@H](O)[C@H](O)[C@@H]5[C@@]2(C)CC1=O ZINC000003990485 561693357 /nfs/dbraw/zinc/69/33/57/561693357.db2.gz DVZWGDSYXISPBG-SOSSLPSUSA-N 0 0 582.555 0.796 1 30 KCEFRN COC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)OC)[C@@H]4[C@]35CO[C@]4(C(=O)OC)[C@@H](O)[C@H](O)[C@@H]5[C@@]2(C)CC1=O ZINC000003990486 561693370 /nfs/dbraw/zinc/69/33/70/561693370.db2.gz CAAOVUSPYGMRCV-RMVVEGIUSA-N 0 0 554.501 0.016 1 30 KCEFRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@@H]12 ZINC000004098145 560195270 /nfs/dbraw/zinc/19/52/70/560195270.db2.gz MMVDOOAKJHDAMB-FINAXWQVSA-N 0 0 522.503 0.457 1 30 in-vitro KCEFRN CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@H](C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CS[C@H]12)c1ccco1 ZINC000004212377 561694140 /nfs/dbraw/zinc/69/41/40/561694140.db2.gz MGYPWVCKENORQX-CVPDZEIXSA-N 0 0 568.561 0.237 1 30 in-man KCEFRN COc1ccc2c(c1)c(CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000004213442 561694183 /nfs/dbraw/zinc/69/41/83/561694183.db2.gz XLVXAUNDHWERBM-HFGNEKBZSA-N 0 0 518.950 0.601 1 30 in-man KCEFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CNNc1nc(=O)c2ccccc2[nH]1)OC(C)=O ZINC000005543421 561696451 /nfs/dbraw/zinc/69/64/51/561696451.db2.gz NXQAIXRQWKUENK-CTBCDVTOSA-N 0 0 548.505 0.611 1 30 KCEFRN CC(=O)O[C@@H]1CO[C@H](N2c3ccc(Br)cc3/C(=N/NC(N)=S)C2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005836523 561699072 /nfs/dbraw/zinc/69/90/72/561699072.db2.gz WQBKZINLZJZPHK-LTIROATHSA-N 0 0 557.379 0.484 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000006040679 561702082 /nfs/dbraw/zinc/70/20/82/561702082.db2.gz TUCCRVXYEZZAAX-HKIXHUCJSA-N 0 0 562.568 0.522 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](O/N=C\C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035663 561704641 /nfs/dbraw/zinc/70/46/41/561704641.db2.gz GQLFHUGCTQKRQK-HKPCQWGKSA-N 0 0 601.558 0.280 1 30 KCEFRN COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035695 561704729 /nfs/dbraw/zinc/70/47/29/561704729.db2.gz YEQKDLXOCJWNLO-QBSLILQRSA-N 0 0 556.634 0.998 1 30 KCEFRN COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC ZINC000008035768 561704871 /nfs/dbraw/zinc/70/48/71/561704871.db2.gz PHJYTWGTBVDWCP-LWABWNFDSA-N 0 0 545.538 0.842 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035792 561704887 /nfs/dbraw/zinc/70/48/87/561704887.db2.gz ITPCTBRASGIYNS-ZTTIKCRSSA-N 0 0 688.683 0.395 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035809 561704850 /nfs/dbraw/zinc/70/48/50/561704850.db2.gz RQIUCEHTLIHXDC-AREINUNYSA-N 0 0 710.636 0.678 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035810 561704873 /nfs/dbraw/zinc/70/48/73/561704873.db2.gz RQIUCEHTLIHXDC-VLQZGPKLSA-N 0 0 710.636 0.678 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035819 561704882 /nfs/dbraw/zinc/70/48/82/561704882.db2.gz ITPCTBRASGIYNS-PAVIQSOUSA-N 0 0 688.683 0.395 1 30 KCEFRN O=C1[C@H]2CC[C@@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C[C@@H]1CCCO1 ZINC000008035873 561704992 /nfs/dbraw/zinc/70/49/92/561704992.db2.gz XDEQTVGVIKZBPE-UNAUSCQQSA-N 0 0 506.552 0.462 1 30 KCEFRN O=C1[C@H]2CC[C@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C[C@@H]1CCCO1 ZINC000008035903 561704952 /nfs/dbraw/zinc/70/49/52/561704952.db2.gz XDEQTVGVIKZBPE-FTDNDSJLSA-N 0 0 506.552 0.462 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035972 561704948 /nfs/dbraw/zinc/70/49/48/561704948.db2.gz YMACGIQLZZQMOL-NBTJYEHPSA-N 0 0 680.704 0.528 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035989 561704930 /nfs/dbraw/zinc/70/49/30/561704930.db2.gz YMACGIQLZZQMOL-RDEJNNIFSA-N 0 0 680.704 0.528 1 30 KCEFRN COCC/N=C1\OC(=O)N2C(=O)C3=C4[C@@H]([C@@H]5C(=O)N(CC(=O)OC)C(=O)[C@@H]5C[C@H]4[C@H]4C(=O)N(CC(=O)OC)C(=O)[C@H]4[C@H]3C)[C@@]12Cc1ccccc1 ZINC000008679863 561706746 /nfs/dbraw/zinc/70/67/46/561706746.db2.gz KMLSRRLSCOWAJX-QLYZLFPESA-N 0 0 704.689 0.136 1 30 KCEFRN CC(C)(C)OC(=O)CCc1ccc(CN=Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cc1 ZINC000012405507 561710627 /nfs/dbraw/zinc/71/06/27/561710627.db2.gz RJSQEVVKXNEOSR-NXGIVNCDSA-N 0 0 513.555 0.740 1 30 KCEFRN 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 561713834 /nfs/dbraw/zinc/71/38/34/561713834.db2.gz HUBNMJYLBBXLHV-BARDWOONSA-N 0 0 500.582 0.587 1 30 KCEFRN CC1(C)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000013584112 561720332 /nfs/dbraw/zinc/72/03/32/561720332.db2.gz XWZYWFHHLWISBR-SLFFLAALSA-N 0 0 515.611 0.554 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c1ccc(C(F)(F)F)cc1)C(N)=O ZINC000013586832 561720523 /nfs/dbraw/zinc/72/05/23/561720523.db2.gz MOOUGXFUCSOWRR-GJZGRUSLSA-N 0 0 503.482 0.696 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c1ccc(OC(F)(F)F)cc1)C(N)=O ZINC000013586835 561720534 /nfs/dbraw/zinc/72/05/34/561720534.db2.gz LVJFRLIPLDBULH-GJZGRUSLSA-N 0 0 519.481 0.576 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000013683817 561724598 /nfs/dbraw/zinc/72/45/98/561724598.db2.gz YFAURVKAEFCMHI-YRDXOGEASA-N 0 0 502.703 0.867 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000013683828 561724588 /nfs/dbraw/zinc/72/45/88/561724588.db2.gz QQGOSADBYFWSRS-VJANTYMQSA-N 0 0 528.697 0.448 1 30 KCEFRN CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000013683831 561724634 /nfs/dbraw/zinc/72/46/34/561724634.db2.gz QQGOSADBYFWSRS-OKYOBFRVSA-N 0 0 528.697 0.448 1 30 KCEFRN COC(=O)CCCCCCCC(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@H](C=O)CC(C)C ZINC000013741827 561726019 /nfs/dbraw/zinc/72/60/19/561726019.db2.gz FWUUPZOSTGJTKD-ROUUACIJSA-N 0 0 500.597 0.981 1 30 KCEFRN CSCC[C@H](NC(=O)C1(NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)Cc2ccccc2C1)C(=O)[O-] ZINC000013745445 561726631 /nfs/dbraw/zinc/72/66/31/561726631.db2.gz REZJOXXWQFILST-BZSNNMDCSA-N 0 0 510.682 0.361 1 30 KCEFRN CSCC[C@@H](C(=O)[O-])N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C ZINC000013762270 561728112 /nfs/dbraw/zinc/72/81/12/561728112.db2.gz FHFMIOIAZJSODA-VJANTYMQSA-N 0 0 512.698 0.777 1 30 KCEFRN CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c1ccccc1 ZINC000013780256 561729010 /nfs/dbraw/zinc/72/90/10/561729010.db2.gz PAURRTCLMITPQE-RBBKRZOGSA-N 0 0 525.649 0.954 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CC(=O)[O-])CC2)C1 ZINC000013801900 561730674 /nfs/dbraw/zinc/73/06/74/561730674.db2.gz GFDXSQKLCQDKBO-YJBOKZPZSA-N 0 0 508.645 0.705 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CC(=O)[O-])CC2)C1 ZINC000013801903 561730706 /nfs/dbraw/zinc/73/07/06/561730706.db2.gz GFDXSQKLCQDKBO-QAPCUYQASA-N 0 0 508.645 0.705 1 30 KCEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NO)C(C)(C)C ZINC000013802347 561730813 /nfs/dbraw/zinc/73/08/13/561730813.db2.gz WCAJZIQDOXGWAG-CEXWTWQISA-N 0 0 527.644 0.737 1 30 KCEFRN COCCN(CCOC)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H](C(=O)NO)C1 ZINC000013804737 561731394 /nfs/dbraw/zinc/73/13/94/561731394.db2.gz FKPCCEUCLYUJQA-MRXNPFEDSA-N 0 0 523.406 0.344 1 30 KCEFRN COCCN(CCOC)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H](C(=O)NO)C1 ZINC000013804739 561731403 /nfs/dbraw/zinc/73/14/03/561731403.db2.gz FKPCCEUCLYUJQA-INIZCTEOSA-N 0 0 523.406 0.344 1 30 KCEFRN CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(=O)(=O)c3cn(C)cn3)C[C@@H]2C(=O)NO)cc1 ZINC000013835728 561734331 /nfs/dbraw/zinc/73/43/31/561734331.db2.gz OPSKOPUCTQQUTB-WMLDXEAASA-N 0 0 501.587 0.215 1 30 KCEFRN CCCCS(=O)(=O)N[C@@H](CC#Cc1ccc2[nH]c(=O)n(CCC3CC[NH2+]CC3)c(=O)c2c1)C(=O)[O-] ZINC000013905913 561735599 /nfs/dbraw/zinc/73/55/99/561735599.db2.gz XXKSQVUDIFBORE-NRFANRHFSA-N 0 0 504.609 0.994 1 30 KCEFRN C=CCO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000014945934 561743401 /nfs/dbraw/zinc/74/34/01/561743401.db2.gz VFYYMZZPLBYLND-YNMRTIPJSA-N 0 0 552.624 0.400 1 30 KCEFRN C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000014946710 561744155 /nfs/dbraw/zinc/74/41/55/561744155.db2.gz FDZRGRZFDSFIDA-HBFSDRIKSA-N 0 0 581.667 0.888 1 30 KCEFRN C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000014946711 561744167 /nfs/dbraw/zinc/74/41/67/561744167.db2.gz FDZRGRZFDSFIDA-BJLQDIEVSA-N 0 0 581.667 0.888 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000014952378 561746446 /nfs/dbraw/zinc/74/64/46/561746446.db2.gz YFAURVKAEFCMHI-FRMKIJSPSA-N 0 0 502.703 0.867 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000014952383 561746412 /nfs/dbraw/zinc/74/64/12/561746412.db2.gz YFAURVKAEFCMHI-CJNLHWCBSA-N 0 0 502.703 0.867 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000014952388 561746372 /nfs/dbraw/zinc/74/63/72/561746372.db2.gz YFAURVKAEFCMHI-WEVKCVHISA-N 0 0 502.703 0.867 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000014952393 561746427 /nfs/dbraw/zinc/74/64/27/561746427.db2.gz BRLKQXXMCLBMME-JPLJXNOCSA-N 0 0 542.724 0.757 1 30 KCEFRN CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000014952397 561746458 /nfs/dbraw/zinc/74/64/58/561746458.db2.gz BRLKQXXMCLBMME-GNBUJSLZSA-N 0 0 542.724 0.757 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000014952402 561746422 /nfs/dbraw/zinc/74/64/22/561746422.db2.gz IZEXAYBNRDOHII-JPLJXNOCSA-N 0 0 542.724 0.757 1 30 KCEFRN CSCC[C@H](NC(=O)[C@@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000014952406 561746364 /nfs/dbraw/zinc/74/63/64/561746364.db2.gz IZEXAYBNRDOHII-GNBUJSLZSA-N 0 0 542.724 0.757 1 30 KCEFRN C=CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC=C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000014975467 561752231 /nfs/dbraw/zinc/75/22/31/561752231.db2.gz PRTORGAXMSTSIY-LIONHTAISA-N 0 0 579.654 0.312 1 30 KCEFRN N#C[C@@](N)(C(=O)C(=O)NCCCNC(=O)C(=O)[C@@](N)(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000017194823 561754282 /nfs/dbraw/zinc/75/42/82/561754282.db2.gz MQNMOIYQMQCKIB-ZRZAMGCNSA-N 0 0 515.357 0.809 1 30 KCEFRN CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])[NH2+]C[C@@H](N)CS ZINC000022450214 561759195 /nfs/dbraw/zinc/75/91/95/561759195.db2.gz SIEXHGZWGJLLAC-OSTWSGHESA-N 0 0 517.714 0.880 1 30 in-vivo KCEFRN CC(C)(C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000022938240 561760891 /nfs/dbraw/zinc/76/08/91/561760891.db2.gz SWMJHZDPPZYMMV-DOADOZAASA-N 0 0 507.657 0.036 1 30 KCEFRN CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])[NH2+]C[C@@H](N)CS ZINC000022939379 561760885 /nfs/dbraw/zinc/76/08/85/561760885.db2.gz SIEXHGZWGJLLAC-RQXATKFSSA-N 0 0 517.714 0.880 1 30 KCEFRN COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CCN(C)CC3)C[C@@H]2C(=O)NO)cc1 ZINC000022940033 561760861 /nfs/dbraw/zinc/76/08/61/561760861.db2.gz QRDJMZMVDBUNNQ-JOCHJYFZSA-N 0 0 517.608 0.354 1 30 KCEFRN COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CCN(C)CC3)C[C@H]2C(=O)NO)cc1 ZINC000022940036 561760820 /nfs/dbraw/zinc/76/08/20/561760820.db2.gz QRDJMZMVDBUNNQ-QFIPXVFZSA-N 0 0 517.608 0.354 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(C)=O)N1[C@@H](O)[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H]([C@@H]1C2)N3C ZINC000023249090 561761483 /nfs/dbraw/zinc/76/14/83/561761483.db2.gz QCUVHQFXYHRYHX-PIHYCAAOSA-N 0 0 526.542 0.135 1 30 KCEFRN C=CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 ZINC000025987939 561764371 /nfs/dbraw/zinc/76/43/71/561764371.db2.gz KYCCSMADZNCBDK-VQTJNVASSA-N 0 0 527.599 0.992 1 30 KCEFRN C=CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 ZINC000025987947 561764373 /nfs/dbraw/zinc/76/43/73/561764373.db2.gz KYCCSMADZNCBDK-PMACEKPBSA-N 0 0 527.599 0.992 1 30 KCEFRN C=CCS[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1 ZINC000025990336 561764576 /nfs/dbraw/zinc/76/45/76/561764576.db2.gz DORMUSOHCBZVOD-DDWAFBAVSA-N 0 0 753.001 0.780 1 30 KCEFRN C=CCS[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1 ZINC000025990343 561764587 /nfs/dbraw/zinc/76/45/87/561764587.db2.gz DORMUSOHCBZVOD-WYODCFETSA-N 0 0 753.001 0.780 1 30 KCEFRN Cc1ccc(S(=O)(=O)O[C@H]2C(=O)N3[C@@H]2S(=O)(=O)C(C)(C)[C@@H]3C(=O)OCOC(=O)C(C)(C)C)cc1 ZINC000026147208 561767324 /nfs/dbraw/zinc/76/73/24/561767324.db2.gz NEQGXTDPLDHZMS-YQQAZPJKSA-N 0 0 517.578 0.903 1 30 KCEFRN 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 561770418 /nfs/dbraw/zinc/77/04/18/561770418.db2.gz SDWZXVTWORCAMD-BKDDMOKXSA-N 0 0 582.562 0.156 1 30 KCEFRN C=C1C[C@](OC)([C@@H](O)C(=O)N[C@@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026174795 561770629 /nfs/dbraw/zinc/77/06/29/561770629.db2.gz IJASURGZDJYQGF-BVZRFVFJSA-N 0 0 503.589 0.058 1 30 KCEFRN C=C1C[C@](OC)([C@@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CO)O[C@@H]32)O[C@H](C)[C@@H]1C ZINC000026174805 561770615 /nfs/dbraw/zinc/77/06/15/561770615.db2.gz IJASURGZDJYQGF-FRVICOCUSA-N 0 0 503.589 0.058 1 30 KCEFRN COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)NO ZINC000026175632 561770849 /nfs/dbraw/zinc/77/08/49/561770849.db2.gz DJHHWICBNMFRPK-WOJBJXKFSA-N 0 0 522.580 0.711 1 30 KCEFRN C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CO)O[C@H]23)O[C@H](C)[C@@H]1C ZINC000026175752 561770864 /nfs/dbraw/zinc/77/08/64/561770864.db2.gz IJASURGZDJYQGF-RXLGVIKCSA-N 0 0 503.589 0.058 1 30 in-vitro KCEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)CNc2cnccn2)C(=O)NO)cc1 ZINC000026182265 561771975 /nfs/dbraw/zinc/77/19/75/561771975.db2.gz GPJIEIZMCWYLHR-HXUWFJFHSA-N 0 0 572.600 0.897 1 30 KCEFRN COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCC[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)NO ZINC000026182287 561771979 /nfs/dbraw/zinc/77/19/79/561771979.db2.gz DJHHWICBNMFRPK-VQTJNVASSA-N 0 0 522.580 0.711 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(O)cccc4c3)CS[C@H]12)c1csc(N)n1 ZINC000026182528 561771948 /nfs/dbraw/zinc/77/19/48/561771948.db2.gz DGRKYBGTQDSDHQ-PQFQYKRASA-O 0 0 541.591 0.661 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c(N)cccc43)CS[C@H]12)c1csc(N)n1 ZINC000026184568 561772241 /nfs/dbraw/zinc/77/22/41/561772241.db2.gz VPKFMPNCNAPJDQ-VFYRPSQSSA-O 0 0 540.607 0.538 1 30 KCEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)CNc2cnccn2)C(=O)NO)cc1 ZINC000026186881 561772727 /nfs/dbraw/zinc/77/27/27/561772727.db2.gz IKWLLNQMEPQLNN-LJQANCHMSA-N 0 0 558.573 0.507 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(C)sc4c3)CS[C@H]12)c1csc(N)n1 ZINC000026188513 561773100 /nfs/dbraw/zinc/77/31/00/561773100.db2.gz CLAHFNJORCMCMO-ARLAXHMGSA-O 0 0 546.636 0.720 1 30 KCEFRN C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000026188658 561773072 /nfs/dbraw/zinc/77/30/72/561773072.db2.gz RPFURGBTWWNZLG-GRSYGWAWSA-N 0 0 546.731 0.437 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ncccc43)CS[C@H]12)c1csc(N)n1 ZINC000026189337 561773218 /nfs/dbraw/zinc/77/32/18/561773218.db2.gz IHCKUKSKEACINO-VLMZJYNESA-O 0 0 526.580 0.350 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4cnccc4c3)CS[C@H]12)c1csc(N)n1 ZINC000026189804 561773329 /nfs/dbraw/zinc/77/33/29/561773329.db2.gz KGMBPOLMLXHCQU-VLMZJYNESA-O 0 0 526.580 0.350 1 30 KCEFRN C=Cc1sc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4csc(N)n4)[C@H]3SC2)c1C ZINC000026248086 561773597 /nfs/dbraw/zinc/77/35/97/561773597.db2.gz SLTOVWZBCWIZRL-GIXWELNESA-O 0 0 521.626 0.815 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc(CCOC(C)=O)c3C)CS[C@H]12)c1csc(N)n1 ZINC000026250627 561774087 /nfs/dbraw/zinc/77/40/87/561774087.db2.gz BKPPFQGVQMXEGT-WHRDSVKCSA-O 0 0 581.678 0.278 1 30 KCEFRN CCc1nc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC)c5csc(N)n5)[C@H]4SC3)ccc2s1 ZINC000026250764 561774125 /nfs/dbraw/zinc/77/41/25/561774125.db2.gz KEDGZXSOLVQDGM-VLMZJYNESA-O 0 0 560.663 0.974 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4occc43)CS[C@H]12)c1csc(N)n1 ZINC000026251748 561774321 /nfs/dbraw/zinc/77/43/21/561774321.db2.gz IIQLBOCBSFRHDP-SAKAIADUSA-O 0 0 515.553 0.548 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sc(C)nc4c3)CS[C@H]12)c1csc(N)n1 ZINC000026254487 561774683 /nfs/dbraw/zinc/77/46/83/561774683.db2.gz MONVTLDMITVZBB-ARLAXHMGSA-O 0 0 546.636 0.720 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc4c3CCC4)CS[C@H]12)c1csc(N)n1 ZINC000026255757 561774833 /nfs/dbraw/zinc/77/48/33/561774833.db2.gz ZNRAYMGNBPKOKZ-GIXWELNESA-O 0 0 521.626 0.352 1 30 KCEFRN CN(C)C(=O)C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1 ZINC000026256053 561774820 /nfs/dbraw/zinc/77/48/20/561774820.db2.gz BXWZAJAKDDQUAN-PZZDIOGGSA-O 0 0 630.729 0.579 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc4c3CCCC4)CS[C@H]12)c1csc(N)n1 ZINC000026258287 561775289 /nfs/dbraw/zinc/77/52/89/561775289.db2.gz MUKRTKYIYRDYSN-SAKAIADUSA-O 0 0 535.653 0.742 1 30 KCEFRN CNC(=O)C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1 ZINC000026260110 561775428 /nfs/dbraw/zinc/77/54/28/561775428.db2.gz QJTKUTQLQKXVPA-MZWCNNQLSA-O 0 0 616.702 0.236 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4cc(O)ccc43)CS[C@H]12)c1csc(N)n1 ZINC000026260829 561775411 /nfs/dbraw/zinc/77/54/11/561775411.db2.gz TXMGJBXUACYHBP-PQFQYKRASA-O 0 0 541.591 0.661 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccccc4c3)CS[C@H]12)c1csc(N)n1 ZINC000026262861 561775783 /nfs/dbraw/zinc/77/57/83/561775783.db2.gz FTQNTEVKTRUBCK-PQFQYKRASA-O 0 0 525.592 0.955 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc(C)cc(C)c3)CS[C@H]12)c1csc(N)n1 ZINC000026262867 561775808 /nfs/dbraw/zinc/77/58/08/561775808.db2.gz ULZOZMIMLWZALP-SAKAIADUSA-O 0 0 503.586 0.419 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sc(N)cc4c3)CS[C@H]12)c1csc(N)n1 ZINC000026263945 561775895 /nfs/dbraw/zinc/77/58/95/561775895.db2.gz GZXDDVDWWGTCIR-ARLAXHMGSA-O 0 0 546.636 0.599 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4scnc4c3)CS[C@H]12)c1csc(N)n1 ZINC000026265683 561776216 /nfs/dbraw/zinc/77/62/16/561776216.db2.gz SDDGGEOVOPPQJN-UENOFOJGSA-O 0 0 532.609 0.412 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ccccc43)CS[C@H]12)c1csc(N)n1 ZINC000026265814 561776133 /nfs/dbraw/zinc/77/61/33/561776133.db2.gz REXIWMRPZRIUED-PQFQYKRASA-O 0 0 525.592 0.955 1 30 KCEFRN CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3cccc4cc[o+]c3-4)CS[C@H]12)c1csc(N)n1 ZINC000026266942 561776582 /nfs/dbraw/zinc/77/65/82/561776582.db2.gz DSFHPXHPZCDKOT-AJTBVOQUSA-O 0 0 515.553 0.548 1 30 KCEFRN Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CC(=O)N5CCC(O)CC5)cc4)OC[C@H]23)cs1 ZINC000026267686 561776541 /nfs/dbraw/zinc/77/65/41/561776541.db2.gz ZUSFDIXXZUXOOX-MDWTVHQYSA-O 0 0 686.793 0.474 1 30 KCEFRN Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CC(=O)N5CCOCC5)cc4)OC[C@H]23)cs1 ZINC000026268873 561776788 /nfs/dbraw/zinc/77/67/88/561776788.db2.gz UADIIOATMOAVRI-CTYSBHAYSA-O 0 0 672.766 0.349 1 30 KCEFRN CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C#CC[n+]3ccccc3)SC[C@H]12)c1csc(N)n1 ZINC000026289409 561780302 /nfs/dbraw/zinc/78/03/02/561780302.db2.gz RTKYYDMNKURPIS-IWNGKOFQSA-O 0 0 525.592 0.362 1 30 KCEFRN CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc[n+](C)cc3)SC[C@H]12)c1csc(N)n1 ZINC000026290257 561780460 /nfs/dbraw/zinc/78/04/60/561780460.db2.gz CJWGVHHUTXFEAZ-YXFSDHRCSA-O 0 0 501.570 0.352 1 30 KCEFRN COC(=O)CCCCCCCC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@H](C=O)CC(C)C ZINC000026383587 561783879 /nfs/dbraw/zinc/78/38/79/561783879.db2.gz FWUUPZOSTGJTKD-ZWKOTPCHSA-N 0 0 500.597 0.981 1 30 KCEFRN COC(=O)CCCCCCCC(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@@H](C=O)CC(C)C ZINC000026383591 561783859 /nfs/dbraw/zinc/78/38/59/561783859.db2.gz FWUUPZOSTGJTKD-MSOLQXFVSA-N 0 0 500.597 0.981 1 30 KCEFRN COC(=O)CCCCCCCC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@@H](C=O)CC(C)C ZINC000026383596 561783818 /nfs/dbraw/zinc/78/38/18/561783818.db2.gz FWUUPZOSTGJTKD-QZTJIDSGSA-N 0 0 500.597 0.981 1 30 KCEFRN CC(C)(C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000026388863 561785189 /nfs/dbraw/zinc/78/51/89/561785189.db2.gz SHPJZFRGYYTFJF-YSTOQKLRSA-N 0 0 542.724 0.205 1 30 KCEFRN CN(C)C(=O)CC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H]([NH3+])CS)C(C)(C)C)C(=O)[O-] ZINC000026393135 561786242 /nfs/dbraw/zinc/78/62/42/561786242.db2.gz FPGQOPQFYFPTBS-XWSHUIEDSA-N 0 0 535.711 0.639 1 30 KCEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)NO)cc1 ZINC000026404318 561789356 /nfs/dbraw/zinc/78/93/56/561789356.db2.gz DVXDZENYHAGFRW-JOCHJYFZSA-N 0 0 576.628 0.960 1 30 KCEFRN CCCC[C@@H](CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026404760 561789661 /nfs/dbraw/zinc/78/96/61/561789661.db2.gz PIELWIVUHGNXAO-KQWWLPFYSA-N 0 0 647.774 0.045 1 30 KCEFRN CCCC[C@H](CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026404763 561789717 /nfs/dbraw/zinc/78/97/17/561789717.db2.gz PIELWIVUHGNXAO-SQSAXNKISA-N 0 0 647.774 0.045 1 30 KCEFRN CCCC[C@H](CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026404769 561789697 /nfs/dbraw/zinc/78/96/97/561789697.db2.gz PIELWIVUHGNXAO-PTMVLBRKSA-N 0 0 647.774 0.045 1 30 KCEFRN CCCC[C@@H](CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C ZINC000026468128 561789981 /nfs/dbraw/zinc/78/99/81/561789981.db2.gz CDJGPUARZVEBKK-HPGFDKJQSA-N 0 0 598.742 0.549 1 30 KCEFRN CCCC[C@H](CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C ZINC000026468135 561789989 /nfs/dbraw/zinc/78/99/89/561789989.db2.gz CDJGPUARZVEBKK-LJTNYMJHSA-N 0 0 598.742 0.549 1 30 KCEFRN CCCC[C@@H](CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C ZINC000026468142 561790027 /nfs/dbraw/zinc/79/00/27/561790027.db2.gz CDJGPUARZVEBKK-JZBNULMRSA-N 0 0 598.742 0.549 1 30 KCEFRN CCCC[C@H](CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C ZINC000026468148 561790031 /nfs/dbraw/zinc/79/00/31/561790031.db2.gz CDJGPUARZVEBKK-WDDJOWQOSA-N 0 0 598.742 0.549 1 30 KCEFRN CC(C)(C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000026470631 561790457 /nfs/dbraw/zinc/79/04/57/561790457.db2.gz SWMJHZDPPZYMMV-FTEYMNFISA-N 0 0 507.657 0.036 1 30 KCEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(S(C)(=O)=O)CC2)C(=O)NO)cc1 ZINC000026473047 561790831 /nfs/dbraw/zinc/79/08/31/561790831.db2.gz JOWJBDDXZQDSJB-OAQYLSRUSA-N 0 0 612.683 0.373 1 30 KCEFRN CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026474935 561790962 /nfs/dbraw/zinc/79/09/62/561790962.db2.gz YIBIHXPXOGRUPY-SQSAXNKISA-N 0 0 647.774 0.045 1 30 KCEFRN CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026482052 561791877 /nfs/dbraw/zinc/79/18/77/561791877.db2.gz SWHGXSXUUPHZPL-LSBAASHUSA-N 0 0 647.774 0.045 1 30 KCEFRN NC(=N[N+](=O)[O-])NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1 ZINC000026576709 561800488 /nfs/dbraw/zinc/80/04/88/561800488.db2.gz OZSLPWBEEKYWGE-SXOMAYOGSA-N 0 0 710.770 0.549 1 30 KCEFRN NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1 ZINC000026576710 561800478 /nfs/dbraw/zinc/80/04/78/561800478.db2.gz OZSLPWBEEKYWGE-SVBPBHIXSA-N 0 0 710.770 0.549 1 30 KCEFRN 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)NO ZINC000026577229 561801208 /nfs/dbraw/zinc/80/12/08/561801208.db2.gz FJNKHZSZRBTEEM-LUYSREMJSA-N 0 0 555.673 0.697 1 30 KCEFRN 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)NO ZINC000026577230 561801286 /nfs/dbraw/zinc/80/12/86/561801286.db2.gz FJNKHZSZRBTEEM-FCMAGTKHSA-N 0 0 555.673 0.697 1 30 KCEFRN 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)NO ZINC000026577231 561801204 /nfs/dbraw/zinc/80/12/04/561801204.db2.gz FJNKHZSZRBTEEM-ADAARDCZSA-N 0 0 555.673 0.697 1 30 KCEFRN CCOC(=O)N1CCN(C(=O)CNC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)CC1 ZINC000026577544 561801676 /nfs/dbraw/zinc/80/16/76/561801676.db2.gz CORPTZINLVHMSN-BDTNDASRSA-N 0 0 612.725 0.705 1 30 KCEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO ZINC000026577809 561802288 /nfs/dbraw/zinc/80/22/88/561802288.db2.gz HOPLNRIDXZBURG-ZCNNSNEGSA-N 0 0 541.646 0.311 1 30 KCEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO ZINC000026578341 561803139 /nfs/dbraw/zinc/80/31/39/561803139.db2.gz XXFBTFIKJHSTBV-ZRBLBEILSA-N 0 0 603.721 0.805 1 30 KCEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO ZINC000026578867 561803823 /nfs/dbraw/zinc/80/38/23/561803823.db2.gz MWUIKYPWHHYPCM-ZCNNSNEGSA-N 0 0 541.646 0.263 1 30 KCEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC(O)CC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO ZINC000026579242 561804365 /nfs/dbraw/zinc/80/43/65/561804365.db2.gz IRAHJWRWGNKMOA-ZRBLBEILSA-N 0 0 532.638 0.770 1 30 KCEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO ZINC000026579642 561805013 /nfs/dbraw/zinc/80/50/13/561805013.db2.gz NOVJFAUTBKKWPT-WCIQWLHISA-N 0 0 541.646 0.309 1 30 KCEFRN CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccn(C)c(=O)c1O ZINC000026579701 561805088 /nfs/dbraw/zinc/80/50/88/561805088.db2.gz RGUGLECGRVZIKU-UHFFFAOYSA-N 0 0 711.814 0.798 1 30 KCEFRN CCOC(=O)N1CCN(C(=O)CNC(=O)[C@@H]2CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)CC1 ZINC000026579781 561805267 /nfs/dbraw/zinc/80/52/67/561805267.db2.gz DHMSFVZDNDGURH-HBMCJLEFSA-N 0 0 598.698 0.362 1 30 KCEFRN 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)NO ZINC000026579939 561805342 /nfs/dbraw/zinc/80/53/42/561805342.db2.gz BXSRLPPMIBAUNG-HBMCJLEFSA-N 0 0 554.689 0.178 1 30 KCEFRN 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)NO ZINC000026648022 561807800 /nfs/dbraw/zinc/80/78/00/561807800.db2.gz MKVUXIPUESAOLW-HBMCJLEFSA-N 0 0 555.673 0.387 1 30 KCEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCCNS(C)(=O)=O ZINC000026659637 561810069 /nfs/dbraw/zinc/81/00/69/561810069.db2.gz DKPAZQOKVRHHON-FHWLQOOXSA-N 0 0 500.687 0.619 1 30 KCEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCCNS(C)(=O)=O ZINC000026659641 561810094 /nfs/dbraw/zinc/81/00/94/561810094.db2.gz DKPAZQOKVRHHON-GBESFXJTSA-N 0 0 500.687 0.619 1 30 KCEFRN CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@@H](NS(=O)(=O)c1cccc2cccc(=O)n21)C(=O)NO)C(C)(C)C ZINC000026661557 561810373 /nfs/dbraw/zinc/81/03/73/561810373.db2.gz GZKUZDYPVFZUJQ-DBVUQKKJSA-N 0 0 537.639 0.391 1 30 KCEFRN CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](NS(=O)(=O)c1cccc2cccc(=O)n21)C(=O)NO)C(C)(C)C ZINC000026661569 561810370 /nfs/dbraw/zinc/81/03/70/561810370.db2.gz GZKUZDYPVFZUJQ-AHRSYUTCSA-N 0 0 537.639 0.391 1 30 KCEFRN Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[nH]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)cs1 ZINC000026668241 561811676 /nfs/dbraw/zinc/81/16/76/561811676.db2.gz MRFGPECTUPZSDN-NTKDMRAZSA-O 0 0 698.745 0.409 1 30 KCEFRN NS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1 ZINC000026674371 561813519 /nfs/dbraw/zinc/81/35/19/561813519.db2.gz OVJSSMLSAPSWSP-LADGPHEKSA-N 0 0 520.615 0.862 1 30 KCEFRN C=CC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000026728975 561816425 /nfs/dbraw/zinc/81/64/25/561816425.db2.gz JARJVQPPMVSIKA-SAKKWRDPSA-N 0 0 560.758 0.826 1 30 KCEFRN C=CC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000026728980 561816456 /nfs/dbraw/zinc/81/64/56/561816456.db2.gz JARJVQPPMVSIKA-SQDZQZBLSA-N 0 0 560.758 0.826 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000026728989 561816386 /nfs/dbraw/zinc/81/63/86/561816386.db2.gz JARJVQPPMVSIKA-NHFPKVKZSA-N 0 0 560.758 0.826 1 30 KCEFRN O=C([C@H]1CSC(c2ncccc2O)=N1)N(O)CCOCCOCCN(O)C(=O)[C@H]1CSC(c2ncccc2O)=N1 ZINC000026735606 561817394 /nfs/dbraw/zinc/81/73/94/561817394.db2.gz WACWDYXJSPCLCA-HZPDHXFCSA-N 0 0 592.656 0.781 1 30 KCEFRN C=CCOc1ccc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1I ZINC000026738212 561817750 /nfs/dbraw/zinc/81/77/50/561817750.db2.gz GBBUUSYSFHECFZ-SYZFGPMRSA-N 0 0 517.316 0.582 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](C)[C@@H](O)[C@@H](O)CC(C)C ZINC000026740755 561818074 /nfs/dbraw/zinc/81/80/74/561818074.db2.gz WULPVHALHDNURJ-NHFPKVKZSA-N 0 0 554.710 0.098 1 30 KCEFRN CC(C)C[C@H](NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)CN1)C(=O)N[C@@H](CCS)C(N)=O ZINC000026750583 561819590 /nfs/dbraw/zinc/81/95/90/561819590.db2.gz LBVROEJSZXKQHD-IIZANFQQSA-N 0 0 708.882 0.543 1 30 KCEFRN CC(C)C[C@H](NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)CN1)C(=O)N[C@@H](CCS)C(N)=O ZINC000026817425 561820532 /nfs/dbraw/zinc/82/05/32/561820532.db2.gz MHQNXQXZNOPYFE-BJNPORTCSA-N 0 0 696.871 0.210 1 30 KCEFRN COCCOCCOCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O ZINC000026936766 561827543 /nfs/dbraw/zinc/82/75/43/561827543.db2.gz GFMBJWSWVBIZSG-UHFFFAOYSA-N 0 0 621.729 0.473 1 30 KCEFRN COCCOCCOCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)COCCOCCOC ZINC000026940272 561828114 /nfs/dbraw/zinc/82/81/14/561828114.db2.gz LLHALQUAPYJCFS-UHFFFAOYSA-N 0 0 739.861 0.132 1 30 KCEFRN CN(O)C(=O)CCCCCNC(=O)CC(CC(=O)NCCCCCC(=O)N(C)O)C(=O)NCCCCCC(=O)N(C)O ZINC000026953605 561829034 /nfs/dbraw/zinc/82/90/34/561829034.db2.gz VNHDWIUBIBWTBU-UHFFFAOYSA-N 0 0 602.730 0.955 1 30 KCEFRN CC(=O)N(O)CCCCCn1c(=O)n(CCCCCN(O)C(C)=O)c(=O)n(CCCCCN(O)C(C)=O)c1=O ZINC000026962757 561829777 /nfs/dbraw/zinc/82/97/77/561829777.db2.gz OZRRKJSRJUUYDA-UHFFFAOYSA-N 0 0 558.633 0.396 1 30 KCEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCCn2c(=O)cc[nH]c2=O)c1C3 ZINC000026974090 561830682 /nfs/dbraw/zinc/83/06/82/561830682.db2.gz BJUVRYJYJATIBQ-BDPINGHISA-N 0 0 529.509 0.980 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026979087 561831196 /nfs/dbraw/zinc/83/11/96/561831196.db2.gz DLENGCQIPYCORN-LEAZDLGRSA-N 0 0 537.708 0.916 1 30 KCEFRN CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1)[C@@H](C)O ZINC000026986603 561832016 /nfs/dbraw/zinc/83/20/16/561832016.db2.gz UVBLLWLJFVROAP-JTHVHQAWSA-N 0 0 570.728 0.137 1 30 KCEFRN CN(O)C(=O)CCCCCn1c(=O)n(CCCCCC(=O)N(C)O)c(=O)n(CCCCCC(=O)N(C)O)c1=O ZINC000026988114 561832094 /nfs/dbraw/zinc/83/20/94/561832094.db2.gz BXHLGZAZIXCAMQ-UHFFFAOYSA-N 0 0 558.633 0.396 1 30 KCEFRN CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 ZINC000026993726 561832905 /nfs/dbraw/zinc/83/29/05/561832905.db2.gz WBESOOKYBVPVEZ-OCEXHGSBSA-N 0 0 540.702 0.776 1 30 KCEFRN C[C@@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000027082355 561835364 /nfs/dbraw/zinc/83/53/64/561835364.db2.gz XPKCAZOOBIVFRL-BOSRLCDASA-N 0 0 550.660 0.961 1 30 KCEFRN C[C@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000027082362 561835451 /nfs/dbraw/zinc/83/54/51/561835451.db2.gz XPKCAZOOBIVFRL-SBZVUBOMSA-N 0 0 550.660 0.961 1 30 KCEFRN CN1[C@@H](C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000027101132 561838661 /nfs/dbraw/zinc/83/86/61/561838661.db2.gz LHNMAPVBKWRJSP-AZUAARDMSA-N 0 0 551.643 0.836 1 30 KCEFRN CN1[C@H](C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000027101137 561838648 /nfs/dbraw/zinc/83/86/48/561838648.db2.gz LHNMAPVBKWRJSP-ICSRJNTNSA-N 0 0 551.643 0.836 1 30 KCEFRN C=CCN1c2c(cc(N)[nH]c2=O)N([C@H]2O[C@@H](CO)[C@H]3OC(C)(C)O[C@H]32)C1=C(C(=O)OCC)C(=O)OCC ZINC000027107644 561840636 /nfs/dbraw/zinc/84/06/36/561840636.db2.gz UQIJGBRAGDELDV-JBYCIGCPSA-N 0 0 520.539 0.345 1 30 KCEFRN C=CCN1c2c(cc(N)[nH]c2=O)N([C@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)C1=C(C(=O)OCC)C(=O)OCC ZINC000027107646 561840534 /nfs/dbraw/zinc/84/05/34/561840534.db2.gz UQIJGBRAGDELDV-QFDFAYKQSA-N 0 0 520.539 0.345 1 30 KCEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c1=O ZINC000027109202 561841019 /nfs/dbraw/zinc/84/10/19/561841019.db2.gz MAOOORUQYJNQIM-TWWXECPLSA-N 0 0 527.534 0.568 1 30 KCEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c1=O ZINC000027109205 561840952 /nfs/dbraw/zinc/84/09/52/561840952.db2.gz MAOOORUQYJNQIM-WIEJPUQOSA-N 0 0 527.534 0.568 1 30 KCEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c1=O ZINC000027109208 561841023 /nfs/dbraw/zinc/84/10/23/561841023.db2.gz MAOOORUQYJNQIM-XZWLGQMHSA-N 0 0 527.534 0.568 1 30 KCEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@@H](CO)[C@H]3O[C@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c1=O ZINC000027109211 561841008 /nfs/dbraw/zinc/84/10/08/561841008.db2.gz MAOOORUQYJNQIM-IADYCKQSSA-N 0 0 527.534 0.568 1 30 KCEFRN CN(O)C(=O)CCCC(=O)NCCCCN(CCCNC(=O)CCCC(=O)N(C)O)C(=O)CCCC(=O)N(C)O ZINC000027185213 561842450 /nfs/dbraw/zinc/84/24/50/561842450.db2.gz AJBVISCFHIQJGP-UHFFFAOYSA-N 0 0 574.676 0.271 1 30 KCEFRN COC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C ZINC000027329467 561854460 /nfs/dbraw/zinc/85/44/60/561854460.db2.gz VWLCUGRQLYHDIZ-PBWOLCSJSA-N 0 0 610.712 0.888 1 30 KCEFRN 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 561857945 /nfs/dbraw/zinc/85/79/45/561857945.db2.gz MQLHBSAEUUVJRX-BDXSIMOUSA-N 0 0 561.731 0.991 1 30 KCEFRN 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 561858522 /nfs/dbraw/zinc/85/85/22/561858522.db2.gz YBQLENDMILTZBB-IKGGRYGDSA-N 0 0 547.704 0.745 1 30 KCEFRN 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 561858674 /nfs/dbraw/zinc/85/86/74/561858674.db2.gz QUEIBYWBRFSDLX-QXSJWSMHSA-N 0 0 533.677 0.355 1 30 KCEFRN C#CCn1cc(CCNc2ncnc3c2ncn3[C@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21 ZINC000027433843 561859716 /nfs/dbraw/zinc/85/97/16/561859716.db2.gz LFMNFCWGFDFKKT-MSZDEVHKSA-N 0 0 501.547 0.967 1 30 KCEFRN 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 561860212 /nfs/dbraw/zinc/86/02/12/561860212.db2.gz ZLIOUDYFRDHHSM-IKGGRYGDSA-N 0 0 547.704 0.889 1 30 KCEFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000027520486 561863531 /nfs/dbraw/zinc/86/35/31/561863531.db2.gz PUSXAFWVXFYXRA-BZSNNMDCSA-N 0 0 504.588 0.346 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CC[P@@](=O)([O-])O)CC2)C1 ZINC000027521957 561864281 /nfs/dbraw/zinc/86/42/81/561864281.db2.gz PEYZWROTUVWOQI-RXVVDRJESA-N 0 0 629.721 0.304 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CC[P@@](=O)([O-])O)CC2)C1 ZINC000027521959 561864300 /nfs/dbraw/zinc/86/43/00/561864300.db2.gz PEYZWROTUVWOQI-NQIIRXRSSA-N 0 0 629.721 0.304 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CC[P@@](=O)([O-])O)CC2)C1 ZINC000027521961 561864322 /nfs/dbraw/zinc/86/43/22/561864322.db2.gz PEYZWROTUVWOQI-GHTZIAJQSA-N 0 0 629.721 0.304 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CC[P@@](=O)([O-])O)CC2)C1 ZINC000027521963 561864325 /nfs/dbraw/zinc/86/43/25/561864325.db2.gz PEYZWROTUVWOQI-WIYYLYMNSA-N 0 0 629.721 0.304 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CCC(=O)[O-])CC2)C1 ZINC000027522136 561864376 /nfs/dbraw/zinc/86/43/76/561864376.db2.gz VKVBEQZWKRSUIO-RXVVDRJESA-N 0 0 593.751 0.601 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CCC(=O)[O-])CC2)C1 ZINC000027522139 561864426 /nfs/dbraw/zinc/86/44/26/561864426.db2.gz VKVBEQZWKRSUIO-NQIIRXRSSA-N 0 0 593.751 0.601 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CCC(=O)[O-])CC2)C1 ZINC000027522141 561864424 /nfs/dbraw/zinc/86/44/24/561864424.db2.gz VKVBEQZWKRSUIO-GHTZIAJQSA-N 0 0 593.751 0.601 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CCC(=O)[O-])CC2)C1 ZINC000027522143 561864399 /nfs/dbraw/zinc/86/43/99/561864399.db2.gz VKVBEQZWKRSUIO-WIYYLYMNSA-N 0 0 593.751 0.601 1 30 KCEFRN CCCCCC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@H]4[C@]35CO[C@]4(C(=O)OC)[C@@H](O)[C@H](O)[C@@H]5[C@@]2(C)CC1=O ZINC000027523362 561865008 /nfs/dbraw/zinc/86/50/08/561865008.db2.gz HPQKZBPJBJFVNQ-ZMTGBOOLSA-N 0 0 536.574 0.565 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCC(=O)NCCC(=O)[O-])CC2)C1 ZINC000027523755 561865156 /nfs/dbraw/zinc/86/51/56/561865156.db2.gz RIZYNDJYGALINY-RXVVDRJESA-N 0 0 593.751 0.601 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCC(=O)NCCC(=O)[O-])CC2)C1 ZINC000027523756 561865193 /nfs/dbraw/zinc/86/51/93/561865193.db2.gz RIZYNDJYGALINY-NQIIRXRSSA-N 0 0 593.751 0.601 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCC(=O)NCCC(=O)[O-])CC2)C1 ZINC000027523757 561865173 /nfs/dbraw/zinc/86/51/73/561865173.db2.gz RIZYNDJYGALINY-GHTZIAJQSA-N 0 0 593.751 0.601 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCC(=O)NCCC(=O)[O-])CC2)C1 ZINC000027523758 561865204 /nfs/dbraw/zinc/86/52/04/561865204.db2.gz RIZYNDJYGALINY-WIYYLYMNSA-N 0 0 593.751 0.601 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCOC(=O)CC(=O)[O-])CC2)C1 ZINC000027523861 561865316 /nfs/dbraw/zinc/86/53/16/561865316.db2.gz RAURZNVEMFWNFC-PXNSSMCTSA-N 0 0 580.708 0.638 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCOC(=O)CC(=O)[O-])CC2)C1 ZINC000027523862 561865328 /nfs/dbraw/zinc/86/53/28/561865328.db2.gz RAURZNVEMFWNFC-XLIONFOSSA-N 0 0 580.708 0.638 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCOC(=O)CC(=O)[O-])CC2)C1 ZINC000027523863 561865320 /nfs/dbraw/zinc/86/53/20/561865320.db2.gz RAURZNVEMFWNFC-FXAWDEMLSA-N 0 0 580.708 0.638 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCOC(=O)CC(=O)[O-])CC2)C1 ZINC000027523864 561865314 /nfs/dbraw/zinc/86/53/14/561865314.db2.gz RAURZNVEMFWNFC-YLJYHZDGSA-N 0 0 580.708 0.638 1 30 KCEFRN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CC(=O)[O-])CC2)C1 ZINC000027523891 561865319 /nfs/dbraw/zinc/86/53/19/561865319.db2.gz GFDXSQKLCQDKBO-MAUKXSAKSA-N 0 0 508.645 0.705 1 30 KCEFRN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CC(=O)[O-])CC2)C1 ZINC000027523892 561865302 /nfs/dbraw/zinc/86/53/02/561865302.db2.gz GFDXSQKLCQDKBO-CRAIPNDOSA-N 0 0 508.645 0.705 1 30 KCEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)NO)C(C)(C)C ZINC000027552038 561868190 /nfs/dbraw/zinc/86/81/90/561868190.db2.gz QKZJSMFYXFCVSP-AYOQOUSVSA-N 0 0 525.628 0.273 1 30 KCEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2nc[nH]c(=O)c2c1)C(=O)NO)C(C)(C)C ZINC000027552335 561868372 /nfs/dbraw/zinc/86/83/72/561868372.db2.gz GPENKXZRTRUYOG-BPQIPLTHSA-N 0 0 538.627 0.015 1 30 KCEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2C)C(=O)NO)C(C)(C)C ZINC000027553648 561868816 /nfs/dbraw/zinc/86/88/16/561868816.db2.gz PHLXTQREAVEZFN-JRGCBEDISA-N 0 0 553.682 0.687 1 30 KCEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2c(=O)[nH]cnc21)C(=O)NO)C(C)(C)C ZINC000027553845 561868772 /nfs/dbraw/zinc/86/87/72/561868772.db2.gz WOGYYBSXXNJSRS-FHLIZLRMSA-N 0 0 538.627 0.015 1 30 KCEFRN C[C@@H](C(=O)[O-])N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cccc(O)c1)N(C)C ZINC000027561275 561870750 /nfs/dbraw/zinc/87/07/50/561870750.db2.gz UVCOBGJAENAZDA-KMAVCZJNSA-N 0 0 597.717 0.062 1 30 KCEFRN CSCC[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](Cc3ccccc3)(NC(=O)[C@@H]([NH3+])CS)C(=O)N21)C(=O)[O-] ZINC000027896020 561890312 /nfs/dbraw/zinc/89/03/12/561890312.db2.gz APZRNPLTLYXUKH-FJPNIYADSA-N 0 0 522.693 0.817 1 30 KCEFRN CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](Cc3ccccc3)(NC(=O)[C@@H]([NH3+])CS)C(=O)N21)C(=O)[O-] ZINC000027896025 561890287 /nfs/dbraw/zinc/89/02/87/561890287.db2.gz APZRNPLTLYXUKH-DQIRUUEWSA-N 0 0 522.693 0.817 1 30 KCEFRN C[NH2+][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 561892687 /nfs/dbraw/zinc/89/26/87/561892687.db2.gz VVHALEBVTPLGHL-VJANTYMQSA-N 0 0 512.698 0.695 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000027990836 561893098 /nfs/dbraw/zinc/89/30/98/561893098.db2.gz NIKLJFUBMPMVBM-VJANTYMQSA-N 0 0 512.698 0.777 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000027991491 561893020 /nfs/dbraw/zinc/89/30/20/561893020.db2.gz IPYSKETZGLSXSZ-VJANTYMQSA-N 0 0 512.698 0.824 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000027995346 561893784 /nfs/dbraw/zinc/89/37/84/561893784.db2.gz PAAMBNNYTPBGMZ-VJANTYMQSA-N 0 0 512.698 0.777 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000027996617 561893914 /nfs/dbraw/zinc/89/39/14/561893914.db2.gz BRWFDVXNCLCBHT-JPLJXNOCSA-N 0 0 512.698 0.824 1 30 KCEFRN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028000705 561894714 /nfs/dbraw/zinc/89/47/14/561894714.db2.gz FSXQTOKSDQZKJQ-CMOCDZPBSA-N 0 0 514.648 0.924 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCS)C(C)C)C(=O)[O-] ZINC000028001571 561894791 /nfs/dbraw/zinc/89/47/91/561894791.db2.gz DNNUOYRZIKPEOD-VJANTYMQSA-N 0 0 512.698 0.824 1 30 KCEFRN C#C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#C)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000028099160 561901276 /nfs/dbraw/zinc/90/12/76/561901276.db2.gz WNWBCHYHSCSEOL-MBHGIZPISA-N 0 0 600.668 0.406 1 30 KCEFRN N[C@@H](CS)C(=O)S[C@H]1CC(=O)N(COC(=O)CNC(=O)c2cccc(I)c2)C1=O ZINC000028099568 561901386 /nfs/dbraw/zinc/90/13/86/561901386.db2.gz WJLCKNZHDFDPMU-RYUDHWBXSA-N 0 0 551.384 0.166 1 30 KCEFRN N[C@@H](CS)C(=O)S[C@@H]1CC(=O)N(CCCCCNC(=O)CNC(=O)c2cccc(I)c2)C1=O ZINC000028099579 561901415 /nfs/dbraw/zinc/90/14/15/561901415.db2.gz DTWJXEDGRFCWAL-JKSUJKDBSA-N 0 0 606.508 0.952 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1 ZINC000028136277 561906616 /nfs/dbraw/zinc/90/66/16/561906616.db2.gz LKFNHCFYLDRUTH-LJQANCHMSA-N 0 0 524.596 0.710 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)C[C@H]2C(=O)NO)cc1 ZINC000028136284 561906653 /nfs/dbraw/zinc/90/66/53/561906653.db2.gz LKFNHCFYLDRUTH-IBGZPJMESA-N 0 0 524.596 0.710 1 30 KCEFRN CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc[nH]n4)c3)CS[C@H]12)c1csc(N)n1 ZINC000028226210 561908024 /nfs/dbraw/zinc/90/80/24/561908024.db2.gz CRYKNPHXUPZISM-FDTSAXHYSA-O 0 0 541.595 0.192 1 30 KCEFRN CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(C)[nH]n4)c3)CS[C@H]12)c1csc(N)n1 ZINC000028227381 561908372 /nfs/dbraw/zinc/90/83/72/561908372.db2.gz PBVXKNZOGLPIIU-CSBWYPKHSA-O 0 0 555.622 0.501 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000028228225 561908502 /nfs/dbraw/zinc/90/85/02/561908502.db2.gz YIMDLWDNDGKDTJ-LZRBDHSASA-N 0 0 638.626 0.267 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CCC#N)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000028232145 561909238 /nfs/dbraw/zinc/90/92/38/561909238.db2.gz ZKFQPXZOROWSNF-KEOOTSPTSA-N 0 0 597.717 0.890 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000028265078 561912604 /nfs/dbraw/zinc/91/26/04/561912604.db2.gz HLVJHCLLDUWVRS-OAQYLSRUSA-N 0 0 517.608 0.518 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000028265082 561912606 /nfs/dbraw/zinc/91/26/06/561912606.db2.gz HLVJHCLLDUWVRS-NRFANRHFSA-N 0 0 517.608 0.518 1 30 KCEFRN CCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028265695 561912580 /nfs/dbraw/zinc/91/25/80/561912580.db2.gz GJSJMIGODCCFKZ-GOSISDBHSA-N 0 0 523.612 0.881 1 30 KCEFRN CCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028265699 561912609 /nfs/dbraw/zinc/91/26/09/561912609.db2.gz GJSJMIGODCCFKZ-SFHVURJKSA-N 0 0 523.612 0.881 1 30 KCEFRN Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3cc(OCCO[NH+]=C(N)N)ccc3[nH]2)C(=O)[O-])cc1 ZINC000028372800 561918659 /nfs/dbraw/zinc/91/86/59/561918659.db2.gz RLDIGXOGWDGCDI-IBGZPJMESA-N 0 0 518.552 0.222 1 30 KCEFRN Cc1ccc(S(=O)(=O)N[C@H](CNC(=O)c2cc3cc(OCCO[NH+]=C(N)N)ccc3[nH]2)C(=O)[O-])cc1 ZINC000028372807 561918627 /nfs/dbraw/zinc/91/86/27/561918627.db2.gz RLDIGXOGWDGCDI-LJQANCHMSA-N 0 0 518.552 0.222 1 30 KCEFRN CC1(C)C2CCC1(S(=O)(=O)N[C@@H](CNC(=O)c1cc3cc(OCCO[NH+]=C(N)N)ccc3[nH]1)C(=O)[O-])CC2 ZINC000028372837 561918587 /nfs/dbraw/zinc/91/85/87/561918587.db2.gz WRJHOBGONWLLMD-ZEVUCKTBSA-N 0 0 550.638 0.823 1 30 KCEFRN CC1(C)C2CCC1(S(=O)(=O)N[C@H](CNC(=O)c1cc3cc(OCCO[NH+]=C(N)N)ccc3[nH]1)C(=O)[O-])CC2 ZINC000028372845 561918648 /nfs/dbraw/zinc/91/86/48/561918648.db2.gz WRJHOBGONWLLMD-RSGHMTPZSA-N 0 0 550.638 0.823 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C(=O)NC)cc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028375992 561919203 /nfs/dbraw/zinc/91/92/03/561919203.db2.gz OUIRYNJKZCTIHG-JOCHJYFZSA-N 0 0 514.560 0.880 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C(=O)NC)cc3N(C(C)=O)C[C@H]2C(=O)NO)cc1 ZINC000028376000 561919201 /nfs/dbraw/zinc/91/92/01/561919201.db2.gz OUIRYNJKZCTIHG-QFIPXVFZSA-N 0 0 514.560 0.880 1 30 KCEFRN NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)NCCN3CCOCC3)cc2)cc1 ZINC000028523130 561929846 /nfs/dbraw/zinc/92/98/46/561929846.db2.gz AGWIDJSTPXEQIF-UHFFFAOYSA-N 0 0 513.667 0.842 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CNS(C)(=O)=O)SC(C)(C)[C@@H]2C(=O)NO)cc1 ZINC000028572159 561939767 /nfs/dbraw/zinc/93/97/67/561939767.db2.gz NUDMVYOFBGJGMN-RDJZCZTQSA-N 0 0 505.640 0.397 1 30 KCEFRN CCc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 ZINC000028641068 561943050 /nfs/dbraw/zinc/94/30/50/561943050.db2.gz LEPMATNHSVHDCM-DXFKNONWSA-O 0 0 524.579 0.615 1 30 KCEFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4c(s3)c(C(=O)c3ccc[n+](CC(N)=O)c3)nc4C3CC3)[C@H](C)[C@H]12 ZINC000028641255 561943267 /nfs/dbraw/zinc/94/32/67/561943267.db2.gz DNJPFWDORIYERG-DXFKNONWSA-O 0 0 536.590 0.930 1 30 KCEFRN COCc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 ZINC000028641428 561943224 /nfs/dbraw/zinc/94/32/24/561943224.db2.gz SQIFVXANSLSQNZ-DXFKNONWSA-O 0 0 540.578 0.199 1 30 KCEFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4c(Cl)nc(C(=O)c5ccc[n+](CC(N)=O)c5)c4s3)[C@H](C)[C@H]12 ZINC000028641814 561943345 /nfs/dbraw/zinc/94/33/45/561943345.db2.gz NNEMONOSFOQWKT-URTOGKSRSA-O 0 0 530.970 0.706 1 30 KCEFRN CSc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 ZINC000028642009 561943355 /nfs/dbraw/zinc/94/33/55/561943355.db2.gz VCUZMNAGZZXNKN-WDXSGGTDSA-O 0 0 542.619 0.775 1 30 KCEFRN CC1=CC(=O)C2=C(C)C[C@H](OC(=O)CCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000028650520 561945916 /nfs/dbraw/zinc/94/59/16/561945916.db2.gz BYXHHIFURZUBKJ-JHTHEGFKSA-N 0 0 572.607 0.753 1 30 KCEFRN CC1=CC(=O)C2=C(C)C[C@H](OC(=O)CCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000028650524 561945904 /nfs/dbraw/zinc/94/59/04/561945904.db2.gz BYXHHIFURZUBKJ-MLBFJESWSA-N 0 0 572.607 0.753 1 30 KCEFRN O=C(/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@H](O)COc1ccc(Cl)cc1 ZINC000028650854 561946054 /nfs/dbraw/zinc/94/60/54/561946054.db2.gz PKJUERUEBYBBMS-HMYUPNGQSA-N 0 0 518.943 0.083 1 30 KCEFRN O=C(/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 ZINC000028650858 561946039 /nfs/dbraw/zinc/94/60/39/561946039.db2.gz PKJUERUEBYBBMS-CFNNAIPMSA-N 0 0 518.943 0.083 1 30 KCEFRN O=C(/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@H](O)COc1ccc(Cl)cc1 ZINC000028650862 561946043 /nfs/dbraw/zinc/94/60/43/561946043.db2.gz PKJUERUEBYBBMS-FCPUKWIPSA-N 0 0 518.943 0.083 1 30 KCEFRN O=C(/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 ZINC000028650865 561946063 /nfs/dbraw/zinc/94/60/63/561946063.db2.gz PKJUERUEBYBBMS-ARWNCMNMSA-N 0 0 518.943 0.083 1 30 KCEFRN COC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O ZINC000028712802 561953497 /nfs/dbraw/zinc/95/34/97/561953497.db2.gz IIADKUXFBSTFQH-HNNXBMFYSA-N 0 0 514.455 0.991 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@@H]3CCCO3)cc2cc1OC ZINC000028755291 561955482 /nfs/dbraw/zinc/95/54/82/561955482.db2.gz CBTQGSCTTKCCKR-ICSRJNTNSA-N 0 0 565.649 0.650 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@@H]3CCCO3)cc2cc1OC ZINC000028755292 561955483 /nfs/dbraw/zinc/95/54/83/561955483.db2.gz CBTQGSCTTKCCKR-AZUAARDMSA-N 0 0 565.649 0.650 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@H]3CCCO3)cc2cc1OC ZINC000028755295 561955493 /nfs/dbraw/zinc/95/54/93/561955493.db2.gz CBTQGSCTTKCCKR-QUCCMNQESA-N 0 0 565.649 0.650 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@H]3CCCO3)cc2cc1OC ZINC000028755296 561955465 /nfs/dbraw/zinc/95/54/65/561955465.db2.gz CBTQGSCTTKCCKR-UYAOXDASSA-N 0 0 565.649 0.650 1 30 KCEFRN COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@@H]3CCCO3)cc2c1 ZINC000028755437 561955643 /nfs/dbraw/zinc/95/56/43/561955643.db2.gz ANFUOPWETFCVBU-FPOVZHCZSA-N 0 0 535.623 0.641 1 30 KCEFRN COc1ccc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@@H]3CCCO3)cc2c1 ZINC000028755438 561955595 /nfs/dbraw/zinc/95/55/95/561955595.db2.gz ANFUOPWETFCVBU-PZJWPPBQSA-N 0 0 535.623 0.641 1 30 KCEFRN COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@H]3CCCO3)cc2c1 ZINC000028755440 561955598 /nfs/dbraw/zinc/95/55/98/561955598.db2.gz ANFUOPWETFCVBU-CTNGQTDRSA-N 0 0 535.623 0.641 1 30 KCEFRN COc1ccc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@H]3CCCO3)cc2c1 ZINC000028755442 561955647 /nfs/dbraw/zinc/95/56/47/561955647.db2.gz ANFUOPWETFCVBU-TZIWHRDSSA-N 0 0 535.623 0.641 1 30 KCEFRN COCCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1)[C@@H](C)C(=O)[O-] ZINC000028755726 561955707 /nfs/dbraw/zinc/95/57/07/561955707.db2.gz RAFZZCMXBDKRRE-HNAYVOBHSA-N 0 0 553.638 0.506 1 30 KCEFRN COCCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1)[C@H](C)C(=O)[O-] ZINC000028755728 561955733 /nfs/dbraw/zinc/95/57/33/561955733.db2.gz RAFZZCMXBDKRRE-DNVCBOLYSA-N 0 0 553.638 0.506 1 30 KCEFRN COCCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1)[C@@H](C)C(=O)[O-] ZINC000028755730 561955721 /nfs/dbraw/zinc/95/57/21/561955721.db2.gz RAFZZCMXBDKRRE-KXBFYZLASA-N 0 0 553.638 0.506 1 30 KCEFRN COCCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1)[C@H](C)C(=O)[O-] ZINC000028755731 561955722 /nfs/dbraw/zinc/95/57/22/561955722.db2.gz RAFZZCMXBDKRRE-BEFAXECRSA-N 0 0 553.638 0.506 1 30 KCEFRN CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2cn(C)cn2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 ZINC000028755783 561955834 /nfs/dbraw/zinc/95/58/34/561955834.db2.gz JHUFDQZOUBDJHZ-KSZLIROESA-N 0 0 514.649 0.390 1 30 KCEFRN COCCN(CCC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028755876 561955822 /nfs/dbraw/zinc/95/58/22/561955822.db2.gz HEVLFTUJNPSJOH-LJQANCHMSA-N 0 0 553.638 0.507 1 30 KCEFRN COCCN(CCC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028755878 561955858 /nfs/dbraw/zinc/95/58/58/561955858.db2.gz HEVLFTUJNPSJOH-IBGZPJMESA-N 0 0 553.638 0.507 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2oc3ccccc3c2c1 ZINC000028755942 561955946 /nfs/dbraw/zinc/95/59/46/561955946.db2.gz JTTXGFLVSXMDQC-GOSISDBHSA-N 0 0 519.580 0.846 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2oc3ccccc3c2c1 ZINC000028755944 561955892 /nfs/dbraw/zinc/95/58/92/561955892.db2.gz JTTXGFLVSXMDQC-SFHVURJKSA-N 0 0 519.580 0.846 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2cc(C)c(C)cc21 ZINC000028755959 561955884 /nfs/dbraw/zinc/95/58/84/561955884.db2.gz OPFHEDOAPLYDHB-LJQANCHMSA-N 0 0 507.613 0.717 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2cc(C)c(C)cc21 ZINC000028755961 561955923 /nfs/dbraw/zinc/95/59/23/561955923.db2.gz OPFHEDOAPLYDHB-IBGZPJMESA-N 0 0 507.613 0.717 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028755996 561955907 /nfs/dbraw/zinc/95/59/07/561955907.db2.gz NWPBDBZSRAXKBY-GOSISDBHSA-N 0 0 539.611 0.117 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028755998 561955905 /nfs/dbraw/zinc/95/59/05/561955905.db2.gz NWPBDBZSRAXKBY-SFHVURJKSA-N 0 0 539.611 0.117 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCC[C@@H](C(=O)[O-])C3)cc2cc1OC ZINC000028756025 561955942 /nfs/dbraw/zinc/95/59/42/561955942.db2.gz WTJCKOKKKLNKBR-APWZRJJASA-N 0 0 535.623 0.881 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3CCC[C@@H](C(=O)[O-])C3)cc2cc1OC ZINC000028756027 561955888 /nfs/dbraw/zinc/95/58/88/561955888.db2.gz WTJCKOKKKLNKBR-VQIMIIECSA-N 0 0 535.623 0.881 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCC[C@H](C(=O)[O-])C3)cc2cc1OC ZINC000028756029 561955931 /nfs/dbraw/zinc/95/59/31/561955931.db2.gz WTJCKOKKKLNKBR-LPHOPBHVSA-N 0 0 535.623 0.881 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3CCC[C@H](C(=O)[O-])C3)cc2cc1OC ZINC000028756031 561955912 /nfs/dbraw/zinc/95/59/12/561955912.db2.gz WTJCKOKKKLNKBR-QFBILLFUSA-N 0 0 535.623 0.881 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCC(C(=O)[O-])CC3)cc2cc1OC ZINC000028756033 561955948 /nfs/dbraw/zinc/95/59/48/561955948.db2.gz PTCNPUQRBGOCSA-IBGZPJMESA-N 0 0 535.623 0.881 1 30 KCEFRN COc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3CCC(C(=O)[O-])CC3)cc2cc1OC ZINC000028756035 561955945 /nfs/dbraw/zinc/95/59/45/561955945.db2.gz PTCNPUQRBGOCSA-LJQANCHMSA-N 0 0 535.623 0.881 1 30 KCEFRN CCOc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CCOC)CC(=O)[O-])cc2cc1OCC ZINC000028756091 561956046 /nfs/dbraw/zinc/95/60/46/561956046.db2.gz XLXHQOCNJYGKSI-FQEVSTJZSA-N 0 0 567.665 0.897 1 30 KCEFRN CCOc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CCOC)CC(=O)[O-])cc2cc1OCC ZINC000028756094 561956066 /nfs/dbraw/zinc/95/60/66/561956066.db2.gz XLXHQOCNJYGKSI-HXUWFJFHSA-N 0 0 567.665 0.897 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000028756196 561956045 /nfs/dbraw/zinc/95/60/45/561956045.db2.gz KTUBNDBMOURRNR-GOSISDBHSA-N 0 0 522.628 0.166 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000028756198 561956047 /nfs/dbraw/zinc/95/60/47/561956047.db2.gz KTUBNDBMOURRNR-SFHVURJKSA-N 0 0 522.628 0.166 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2ccc(OC)cc2c1 ZINC000028756200 561956057 /nfs/dbraw/zinc/95/60/57/561956057.db2.gz NBMIYCTZWMMVER-LJQANCHMSA-N 0 0 509.585 0.109 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2ccc(OC)cc2c1 ZINC000028756202 561956074 /nfs/dbraw/zinc/95/60/74/561956074.db2.gz NBMIYCTZWMMVER-IBGZPJMESA-N 0 0 509.585 0.109 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cc2ccc(OC)cc2c(OC)c1 ZINC000028756204 561956183 /nfs/dbraw/zinc/95/61/83/561956183.db2.gz NCICYVLMDRITCE-LJQANCHMSA-N 0 0 539.611 0.117 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cc2ccc(OC)cc2c(OC)c1 ZINC000028756206 561956214 /nfs/dbraw/zinc/95/62/14/561956214.db2.gz NCICYVLMDRITCE-IBGZPJMESA-N 0 0 539.611 0.117 1 30 KCEFRN COCCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028756504 561956234 /nfs/dbraw/zinc/95/62/34/561956234.db2.gz ROBMVQQFHCPDQK-LJQANCHMSA-N 0 0 553.638 0.507 1 30 KCEFRN COCCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028756506 561956243 /nfs/dbraw/zinc/95/62/43/561956243.db2.gz ROBMVQQFHCPDQK-IBGZPJMESA-N 0 0 553.638 0.507 1 30 KCEFRN CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@@H]1CCCO1 ZINC000028756511 561956238 /nfs/dbraw/zinc/95/62/38/561956238.db2.gz DJCVKVMSOQTQSU-PXNSSMCTSA-N 0 0 548.666 0.699 1 30 KCEFRN CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@@H]1CCCO1 ZINC000028756513 561956377 /nfs/dbraw/zinc/95/63/77/561956377.db2.gz DJCVKVMSOQTQSU-FXAWDEMLSA-N 0 0 548.666 0.699 1 30 KCEFRN CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@H]1CCCO1 ZINC000028756515 561956401 /nfs/dbraw/zinc/95/64/01/561956401.db2.gz DJCVKVMSOQTQSU-XLIONFOSSA-N 0 0 548.666 0.699 1 30 KCEFRN CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@H]1CCCO1 ZINC000028756517 561956421 /nfs/dbraw/zinc/95/64/21/561956421.db2.gz DJCVKVMSOQTQSU-YLJYHZDGSA-N 0 0 548.666 0.699 1 30 KCEFRN Cc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@@H]3CCCO3)cc2c1 ZINC000028756857 561956570 /nfs/dbraw/zinc/95/65/70/561956570.db2.gz TZASXSMRUFAWJY-FPOVZHCZSA-N 0 0 519.624 0.941 1 30 KCEFRN Cc1ccc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@@H]3CCCO3)cc2c1 ZINC000028756859 561956615 /nfs/dbraw/zinc/95/66/15/561956615.db2.gz TZASXSMRUFAWJY-PZJWPPBQSA-N 0 0 519.624 0.941 1 30 KCEFRN Cc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@H]3CCCO3)cc2c1 ZINC000028756861 561956585 /nfs/dbraw/zinc/95/65/85/561956585.db2.gz TZASXSMRUFAWJY-CTNGQTDRSA-N 0 0 519.624 0.941 1 30 KCEFRN Cc1ccc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(CC(=O)[O-])C[C@H]3CCCO3)cc2c1 ZINC000028756863 561956620 /nfs/dbraw/zinc/95/66/20/561956620.db2.gz TZASXSMRUFAWJY-TZIWHRDSSA-N 0 0 519.624 0.941 1 30 KCEFRN COCCN(CCCC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028757225 561956684 /nfs/dbraw/zinc/95/66/84/561956684.db2.gz AQSXRGXSEPVJBE-HXUWFJFHSA-N 0 0 567.665 0.897 1 30 KCEFRN COCCN(CCCC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 ZINC000028757228 561956655 /nfs/dbraw/zinc/95/66/55/561956655.db2.gz AQSXRGXSEPVJBE-FQEVSTJZSA-N 0 0 567.665 0.897 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c(OC)cccc21 ZINC000028757931 561957087 /nfs/dbraw/zinc/95/70/87/561957087.db2.gz HPYDXRVGNVMZGK-QGZVFWFLSA-N 0 0 509.585 0.109 1 30 KCEFRN COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c(OC)cccc21 ZINC000028757933 561957148 /nfs/dbraw/zinc/95/71/48/561957148.db2.gz HPYDXRVGNVMZGK-KRWDZBQOSA-N 0 0 509.585 0.109 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CCN3CCOCC3)CC2)cc1 ZINC000028816871 561964358 /nfs/dbraw/zinc/96/43/58/561964358.db2.gz KAWCOVYOZMDLKQ-UHFFFAOYSA-N 0 0 543.664 0.112 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)[C@@H](C)CN3CCOCC3)CC2)cc1 ZINC000028816874 561964364 /nfs/dbraw/zinc/96/43/64/561964364.db2.gz IYSKDTAJMOMROJ-FQEVSTJZSA-N 0 0 557.691 0.501 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)[C@H](C)CN3CCOCC3)CC2)cc1 ZINC000028816876 561964407 /nfs/dbraw/zinc/96/44/07/561964407.db2.gz IYSKDTAJMOMROJ-HXUWFJFHSA-N 0 0 557.691 0.501 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1 ZINC000028816896 561964494 /nfs/dbraw/zinc/96/44/94/561964494.db2.gz XAISFEMYYICOMZ-UHFFFAOYSA-N 0 0 524.621 0.881 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 ZINC000028816905 561964437 /nfs/dbraw/zinc/96/44/37/561964437.db2.gz DUPLEMOAJXTDKP-UHFFFAOYSA-N 0 0 515.610 0.027 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCC[C@H]3COC)CC2)cc1 ZINC000028816911 561964486 /nfs/dbraw/zinc/96/44/86/561964486.db2.gz IASRCCATUJITDX-IBGZPJMESA-N 0 0 543.664 0.806 1 30 KCEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCC[C@@H]3CO)CC2)cc1 ZINC000028816912 561964435 /nfs/dbraw/zinc/96/44/35/561964435.db2.gz LOOGWNWWNBNMRC-GOSISDBHSA-N 0 0 529.637 0.152 1 30 KCEFRN NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000028819190 561965579 /nfs/dbraw/zinc/96/55/79/561965579.db2.gz HFLSBITWFGZVGL-UHFFFAOYSA-N 0 0 562.626 0.981 1 30 KCEFRN NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000028819192 561965635 /nfs/dbraw/zinc/96/56/35/561965635.db2.gz LQNSDZTXHZUYKJ-UHFFFAOYSA-N 0 0 546.627 0.856 1 30 KCEFRN C=C1[C@H](n2ccc(NC(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])Cc3ccc(-c4ccccc4)cc3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC000028821187 561966229 /nfs/dbraw/zinc/96/62/29/561966229.db2.gz UVXYFTKLNPSMPV-WNIUPBPDSA-N 0 0 607.620 0.794 1 30 KCEFRN C=C1[C@H](n2ccc(NC(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])Cc3cccc4ccccc43)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC000028821199 561966218 /nfs/dbraw/zinc/96/62/18/561966218.db2.gz MRHOSMXYXQYRCY-QYFODIGFSA-N 0 0 581.582 0.280 1 30 KCEFRN C=C1[C@H](n2ccc(NC(=O)O[C@@H](C(C)C)[C@@H](NC(=O)[C@@H]([NH3+])CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC000028821203 561966224 /nfs/dbraw/zinc/96/62/24/561966224.db2.gz PGJLMZBLFKQPHN-LYHGZUSZSA-N 0 0 565.624 0.490 1 30 KCEFRN C=C1[C@H](n2ccc(NC(=O)O[C@@H](C)[C@@H](NC(=O)[C@H](CC3CCCCC3)[NH2+]C)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC000028821215 561966293 /nfs/dbraw/zinc/96/62/93/561966293.db2.gz WCBQQXZMMKUQHH-IJJPRPOHSA-N 0 0 551.597 0.115 1 30 KCEFRN C=C1[C@H](n2ccc(NC(=O)O[C@@H](C)[C@@H](NC(=O)[C@H](CC3CCCCC3)[NH+](C)C)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC000028821216 561966277 /nfs/dbraw/zinc/96/62/77/561966277.db2.gz JROJOYKYOAJZQT-UAROEICESA-N 0 0 565.624 0.457 1 30 KCEFRN CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(=N)NC#N)NC1=O ZINC000028823464 561968257 /nfs/dbraw/zinc/96/82/57/561968257.db2.gz MWJWEERXCDHPDT-RMTZWNOUSA-N 0 0 611.147 0.993 1 30 KCEFRN CS(=O)(=O)NCCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCC3)cc2)CC1 ZINC000028824252 561969315 /nfs/dbraw/zinc/96/93/15/561969315.db2.gz ZQEIHNPUVQXSCX-JVWAILMASA-N 0 0 531.643 0.913 1 30 KCEFRN C[NH2+]CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1 ZINC000028871475 561974234 /nfs/dbraw/zinc/97/42/34/561974234.db2.gz LSOHUTVAZASJSH-RTAPIITGSA-O 0 0 657.755 0.600 1 30 KCEFRN C[NH2+]CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)[O-])c3nc(N)sc3Cl)[C@H]2SC1 ZINC000028871495 561974364 /nfs/dbraw/zinc/97/43/64/561974364.db2.gz JLDQGLAEVOYYPA-RGRZDWCSSA-O 0 0 664.146 0.475 1 30 KCEFRN C[NH2+]CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@H](C)C(=O)[O-])c3nc(N)sc3Cl)[C@H]2SC1 ZINC000028871503 561974302 /nfs/dbraw/zinc/97/43/02/561974302.db2.gz QEIVFSQMWAZHJG-AHMHMEQASA-O 0 0 678.173 0.863 1 30 KCEFRN C[NH2+]CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)[O-])c3nc(N)sc3Cl)[C@H]2SC1 ZINC000028871588 561974352 /nfs/dbraw/zinc/97/43/52/561974352.db2.gz QEIVFSQMWAZHJG-LYKYOOSTSA-O 0 0 678.173 0.863 1 30 KCEFRN C=C(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCC[NH2+]C)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-] ZINC000028871639 561974366 /nfs/dbraw/zinc/97/43/66/561974366.db2.gz SCXNDWMJIDUWOV-MLTDTWSRSA-O 0 0 676.157 0.988 1 30 KCEFRN C[NH2+]CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1 ZINC000028871658 561974394 /nfs/dbraw/zinc/97/43/94/561974394.db2.gz CWUBJMDHRRTDPL-HTSRCDISSA-O 0 0 643.728 0.210 1 30 KCEFRN C[NH2+]CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)[O-])c3nc(N)sc3F)[C@H]2SC1 ZINC000028871663 561974311 /nfs/dbraw/zinc/97/43/11/561974311.db2.gz MMMARHAUJMWBQJ-LYKYOOSTSA-O 0 0 661.718 0.349 1 30 KCEFRN C[NH2+]CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)[O-])c3nc(N)sc3Br)[C@H]2SC1 ZINC000028871668 561974392 /nfs/dbraw/zinc/97/43/92/561974392.db2.gz GWOYNMPVKAEPEM-LYKYOOSTSA-O 0 0 722.624 0.972 1 30 KCEFRN C[NH2+]CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)[O-])c3nc(N)sc3C)[C@H]2SC1 ZINC000028871673 561974316 /nfs/dbraw/zinc/97/43/16/561974316.db2.gz SXQIRNTTWANBHW-DAFWQTNPSA-O 0 0 657.755 0.518 1 30 KCEFRN Cc1ccccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1 ZINC000029039933 561990216 /nfs/dbraw/zinc/99/02/16/561990216.db2.gz MQRVNMRQQSVHCA-IBGZPJMESA-N 0 0 510.613 0.960 1 30 KCEFRN Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1 ZINC000029039952 561990189 /nfs/dbraw/zinc/99/01/89/561990189.db2.gz AQXFSOLTNZQWIK-FQEVSTJZSA-N 0 0 535.623 0.832 1 30 KCEFRN C=C(C(=O)OC)[C@@H]1C[C@@H](OC(C)=O)C2=C[C@H](C[C@@]3(C)O[C@@H]3[C@@]3(O)C=C(C)[C@](O)(O3)[C@H]1OC(C)=O)OC2=O ZINC000029042265 561991513 /nfs/dbraw/zinc/99/15/13/561991513.db2.gz XXCSCQVYTNDURK-RHMOXOMNSA-N 0 0 522.503 0.352 1 30 KCEFRN CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(Cl)nc3NCc1cccc(C#CCCCC(=O)NCCNC(C)=O)c1)[C@H](O)[C@@H]2O ZINC000029044703 561992279 /nfs/dbraw/zinc/99/22/79/561992279.db2.gz WKBUSKLONVNTOQ-PXZSTNMRSA-N 0 0 623.114 0.895 1 30 KCEFRN C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3nc(N)n4C3CC[NH2+]CC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-] ZINC000029062421 561996044 /nfs/dbraw/zinc/99/60/44/561996044.db2.gz IQYOPZPMNXMYTE-ZWQQDXBFSA-O 0 0 706.187 0.155 1 30 KCEFRN C[NH2+]CCCc1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)[O-])c4nc(N)sc4Cl)[C@H]3SC2)cc1 ZINC000029063134 561996225 /nfs/dbraw/zinc/99/62/25/561996225.db2.gz VJHNGAFKZNZVTF-HCLTUXRPSA-O 0 0 639.136 0.451 1 30 KCEFRN C[NH2+]CCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)[O-])c3nc(N)sc3Cl)[C@H]2SC1 ZINC000029063445 561996123 /nfs/dbraw/zinc/99/61/23/561996123.db2.gz QVWIMLWYXOJEHK-SHKRKACSSA-O 0 0 664.146 0.473 1 30 KCEFRN C[NH2+]CCn1ccc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)[O-])c5nc(N)sc5Cl)[C@H]4SC3)ccc21 ZINC000029063619 561996293 /nfs/dbraw/zinc/99/62/93/561996293.db2.gz ZZNCSASBSNLTNR-SHKRKACSSA-O 0 0 664.146 0.473 1 30 KCEFRN COC[C@H]1OC(=O)C(CN(C)C[C@@H](O)CO)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134002 562003803 /nfs/dbraw/zinc/00/38/03/562003803.db2.gz FMJRGRDZLSKVGR-HIMRNPBOSA-N 0 0 535.590 0.537 1 30 KCEFRN COC[C@H]1OC(=O)C(CN(C)C[C@H](O)CO)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134003 562003787 /nfs/dbraw/zinc/00/37/87/562003787.db2.gz FMJRGRDZLSKVGR-RYPYJERJSA-N 0 0 535.590 0.537 1 30 KCEFRN COC[C@H]1OC(=O)C(CN(CCO)CCO)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134044 562003749 /nfs/dbraw/zinc/00/37/49/562003749.db2.gz NOQHTKIAYNHEKU-DROVPKGLSA-N 0 0 535.590 0.539 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000029203131 562004774 /nfs/dbraw/zinc/00/47/74/562004774.db2.gz FOXHTNDMZGBSAX-AWCRTANDSA-N 0 0 740.871 0.543 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H]([C@H](O)C(F)(F)C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000029203564 562004784 /nfs/dbraw/zinc/00/47/84/562004784.db2.gz WBECFFWGGMKGJK-KRCBVYEFSA-N 0 0 742.887 0.335 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H]([C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000029203570 562004761 /nfs/dbraw/zinc/00/47/61/562004761.db2.gz WBECFFWGGMKGJK-GCXHJFECSA-N 0 0 742.887 0.335 1 30 KCEFRN Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1 ZINC000029313746 562012149 /nfs/dbraw/zinc/01/21/49/562012149.db2.gz DQRZUOURYRLPFC-UHFFFAOYSA-N 0 0 535.622 0.544 1 30 KCEFRN COC(=O)[C@H](Cn1ccc2ccccc21)NC(=O)[C@H](CC(=O)[O-])N1CC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc2ccccc2)C1=O ZINC000029407337 562020969 /nfs/dbraw/zinc/02/09/69/562020969.db2.gz JMSWOJRTEODXNF-XLXZRNDBSA-N 0 0 706.757 0.208 1 30 KCEFRN CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)(C)S)C(=O)[O-] ZINC000029417533 562023251 /nfs/dbraw/zinc/02/32/51/562023251.db2.gz RILFYUXURMDFOY-WMIMKTLMSA-N 0 0 647.820 0.577 1 30 KCEFRN C[C@@H](n1cnc2cc(C(N)=NS(N)(=O)=O)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029547565 562030190 /nfs/dbraw/zinc/03/01/90/562030190.db2.gz OCSQQAQQMPMIND-XUSGNXJCSA-N 0 0 518.506 0.324 1 30 KCEFRN CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])[NH2+]C[C@@H](N)S ZINC000029549256 562030730 /nfs/dbraw/zinc/03/07/30/562030730.db2.gz AYMOTDQQAAKWQI-XZEJUNMKSA-N 0 0 503.687 0.837 1 30 KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CN1CCC(O)CC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029556862 562032311 /nfs/dbraw/zinc/03/23/11/562032311.db2.gz NZMDXFPZKXPUNC-AWCAGMDBSA-N 0 0 509.640 0.957 1 30 KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CN1CCC(O)CC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029558017 562032525 /nfs/dbraw/zinc/03/25/25/562032525.db2.gz NWFBHNHDZCJYHJ-AWCAGMDBSA-N 0 0 509.640 0.957 1 30 KCEFRN CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000031819171 562036321 /nfs/dbraw/zinc/03/63/21/562036321.db2.gz YQUJLRUXUSYSIY-ATMPDICGSA-N 0 0 512.541 0.747 1 30 KCEFRN N#C[C@](N)(C(=O)C(=O)NCCCNC(=O)C(=O)[C@@](N)(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000031829812 562036313 /nfs/dbraw/zinc/03/63/13/562036313.db2.gz MQNMOIYQMQCKIB-DHIUTWEWSA-N 0 0 515.357 0.809 1 30 KCEFRN N#C[C@@](N)(C(=O)C(=O)NCCCNC(=O)C(=O)[C@](N)(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000031829813 562036387 /nfs/dbraw/zinc/03/63/87/562036387.db2.gz MQNMOIYQMQCKIB-GOTSBHOMSA-N 0 0 515.357 0.809 1 30 KCEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2cccc([N+](=O)[O-])c2)nc3NCC)[C@H](O)[C@@H]1O ZINC000034800716 562040980 /nfs/dbraw/zinc/04/09/80/562040980.db2.gz LEVYHWDETTZZKX-IQIZDACOSA-N 0 0 511.495 0.007 1 30 KCEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2cccc([N+](=O)[O-])c2)nc3NCC)[C@H](O)[C@@H]1O ZINC000034800717 562040978 /nfs/dbraw/zinc/04/09/78/562040978.db2.gz LEVYHWDETTZZKX-TUUFUFLPSA-N 0 0 511.495 0.007 1 30 KCEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2[N+](=O)[O-])nc3NCC)[C@H](O)[C@@H]1O ZINC000034800740 562040976 /nfs/dbraw/zinc/04/09/76/562040976.db2.gz KGJGOXOKAVSJGV-IQIZDACOSA-N 0 0 511.495 0.007 1 30 KCEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2[N+](=O)[O-])nc3NCC)[C@H](O)[C@@H]1O ZINC000034800741 562041007 /nfs/dbraw/zinc/04/10/07/562041007.db2.gz KGJGOXOKAVSJGV-TUUFUFLPSA-N 0 0 511.495 0.007 1 30 KCEFRN CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C ZINC000034801776 562041454 /nfs/dbraw/zinc/04/14/54/562041454.db2.gz MWYSQPGMUZLIHV-RCCFBDPRSA-N 0 0 519.599 0.850 1 30 KCEFRN CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccc(=O)n21)C(=O)NO)C(C)(C)C ZINC000036113662 562047343 /nfs/dbraw/zinc/04/73/43/562047343.db2.gz GZKUZDYPVFZUJQ-VDGAXYAQSA-N 0 0 537.639 0.391 1 30 KCEFRN CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccc(=O)n21)C(=O)NO)C(C)(C)C ZINC000036113664 562047333 /nfs/dbraw/zinc/04/73/33/562047333.db2.gz GZKUZDYPVFZUJQ-UXPWSPDFSA-N 0 0 537.639 0.391 1 30 KCEFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCC(=O)ON4C(=O)CCC4=O)cc3)nc2c(=O)n(CCC)c1=O ZINC000036272100 562053203 /nfs/dbraw/zinc/05/32/03/562053203.db2.gz MOGTXGUWGVLZSH-UHFFFAOYSA-N 0 0 625.639 0.372 1 30 KCEFRN CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000038148654 562065862 /nfs/dbraw/zinc/06/58/62/562065862.db2.gz ODPFJGAPNOUPLH-CQJMVLFOSA-N 0 0 619.760 0.616 1 30 KCEFRN CC(=O)OC[C@H]1O[C@H](CCO/N=C2\[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)C=C[C@@H]1OC(C)=O ZINC000038149135 562065891 /nfs/dbraw/zinc/06/58/91/562065891.db2.gz OBGRMNIKKVMVAD-GENRGSFWSA-N 0 0 584.582 0.085 1 30 KCEFRN COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCOS(C)(=O)=O ZINC000040403904 562074679 /nfs/dbraw/zinc/07/46/79/562074679.db2.gz BOLDFSOGGVEERQ-INIZCTEOSA-N 0 0 518.610 0.788 1 30 KCEFRN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3/C=C(/C)[C@@H]1OC(C)=O ZINC000042805007 562088986 /nfs/dbraw/zinc/08/89/86/562088986.db2.gz NMFRJERNUSBMLR-BOVHOEAXSA-N 0 0 580.583 0.430 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(=O)/C(C)=C\C)N1[C@@H](C#N)[C@@H]3[C@@H](O)C4=C(C(=O)C(OC)=C(C)C4=O)[C@H]([C@@H]1C2)N3C ZINC000042805382 562089212 /nfs/dbraw/zinc/08/92/12/562089212.db2.gz GBUWZFVJCKIAMH-TVNZNNQYSA-N 0 0 591.617 0.626 1 30 KCEFRN CC(=O)OC1=C2C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(CO)C1=O)C2(C)C ZINC000042809116 565111242 /nfs/dbraw/zinc/11/12/42/565111242.db2.gz ZHZHEIMQSMKZHA-KSGSGGQMSA-N 0 0 600.617 0.833 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000042877500 291649338 /nfs/dbraw/zinc/64/93/38/291649338.db2.gz WJMBBODKITXTJA-HIRGMTDPSA-N 0 0 568.616 0.721 1 30 biogenic,in-vitro KCEFRN C=C[C@@H]1[C@@H](CC2=[NH+]CCc3c4ccccc4[nH]c32)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000042922490 291646928 /nfs/dbraw/zinc/64/69/28/291646928.db2.gz QNVNXPBFKQJAIB-FMKZDVGKSA-N 0 0 514.531 0.463 1 30 biogenic,in-vitro KCEFRN C=C[C@@H]1[C@@H](C[C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000042922801 291646943 /nfs/dbraw/zinc/64/69/43/291646943.db2.gz CMMIVMFGFIBAGC-KBKSEZMZSA-N 0 0 516.547 0.305 1 30 biogenic,in-vitro KCEFRN C=C[C@@H]1[C@H](C[C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000042922807 291646948 /nfs/dbraw/zinc/64/69/48/291646948.db2.gz CMMIVMFGFIBAGC-IUNANRIWSA-N 0 0 516.547 0.305 1 30 KCEFRN CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O ZINC000043195456 562646715 /nfs/dbraw/zinc/64/67/15/562646715.db2.gz CWPIKVMJGSLKKO-KJOPYZGFSA-N 0 0 532.663 0.667 1 30 KCEFRN CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C(=O)OCC)c(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000043323001 562647750 /nfs/dbraw/zinc/64/77/50/562647750.db2.gz IFKNUXCSTGZVTM-XBARRRKZSA-O 0 0 624.747 0.712 1 30 KCEFRN CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C(=O)OCC)c(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000043323005 562647765 /nfs/dbraw/zinc/64/77/65/562647765.db2.gz IFKNUXCSTGZVTM-OILJUFPASA-O 0 0 624.747 0.712 1 30 KCEFRN CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C(=O)OCC)c(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000043323008 562647752 /nfs/dbraw/zinc/64/77/52/562647752.db2.gz IFKNUXCSTGZVTM-HXFHVZRESA-O 0 0 624.747 0.712 1 30 KCEFRN CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C(=O)OCC)c(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000043323011 562647774 /nfs/dbraw/zinc/64/77/74/562647774.db2.gz IFKNUXCSTGZVTM-BCHIGBNVSA-O 0 0 624.747 0.712 1 30 KCEFRN CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc4c(n3C)CCCC4)CS[C@H]12)c1csc(N)n1 ZINC000043323168 562647792 /nfs/dbraw/zinc/64/77/92/562647792.db2.gz JWCUXKKMBKGUJQ-VLMZJYNESA-O 0 0 578.722 0.716 1 30 KCEFRN CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc4c(n3C)CCCC4)CS[C@@H]12)c1csc(N)n1 ZINC000043323171 562647798 /nfs/dbraw/zinc/64/77/98/562647798.db2.gz JWCUXKKMBKGUJQ-NKFJIWJKSA-O 0 0 578.722 0.716 1 30 KCEFRN CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc4c(n3C)CCCC4)CS[C@H]12)c1csc(N)n1 ZINC000043323175 562647806 /nfs/dbraw/zinc/64/78/06/562647806.db2.gz JWCUXKKMBKGUJQ-NBNMPLSQSA-O 0 0 578.722 0.716 1 30 KCEFRN CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc4c(n3C)CCCC4)CS[C@@H]12)c1csc(N)n1 ZINC000043323179 562647800 /nfs/dbraw/zinc/64/78/00/562647800.db2.gz JWCUXKKMBKGUJQ-HOHIPHJJSA-O 0 0 578.722 0.716 1 30 KCEFRN CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000043323218 562647799 /nfs/dbraw/zinc/64/77/99/562647799.db2.gz DLHGOXCFHAOGFW-HQEXWAISSA-O 0 0 552.684 0.535 1 30 KCEFRN CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000043323221 562647786 /nfs/dbraw/zinc/64/77/86/562647786.db2.gz DLHGOXCFHAOGFW-UENOFOJGSA-O 0 0 552.684 0.535 1 30 KCEFRN CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000043323225 562647810 /nfs/dbraw/zinc/64/78/10/562647810.db2.gz DLHGOXCFHAOGFW-QSNOQMAFSA-O 0 0 552.684 0.535 1 30 KCEFRN CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000043323228 562647814 /nfs/dbraw/zinc/64/78/14/562647814.db2.gz DLHGOXCFHAOGFW-HWALYIDBSA-O 0 0 552.684 0.535 1 30 KCEFRN CCOC(=O)c1sc(=[N+](C)CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(=NOC)c4csc(N)n4)[C@H]3SC2)n(C)c1C ZINC000043323256 562647802 /nfs/dbraw/zinc/64/78/02/562647802.db2.gz AHJGERUOYGVKLB-BIRGHMBHSA-O 0 0 610.720 0.322 1 30 KCEFRN CCOC(=O)c1sc(=[N+](C)CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(=NOC)c4csc(N)n4)[C@@H]3SC2)n(C)c1C ZINC000043323259 562647793 /nfs/dbraw/zinc/64/77/93/562647793.db2.gz AHJGERUOYGVKLB-FEACBGNFSA-O 0 0 610.720 0.322 1 30 KCEFRN CCOC(=O)c1sc(=[N+](C)CC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C(=NOC)c4csc(N)n4)[C@H]3SC2)n(C)c1C ZINC000043323262 562647788 /nfs/dbraw/zinc/64/77/88/562647788.db2.gz AHJGERUOYGVKLB-UEFTUERESA-O 0 0 610.720 0.322 1 30 KCEFRN CCOC(=O)c1sc(=[N+](C)CC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C(=NOC)c4csc(N)n4)[C@@H]3SC2)n(C)c1C ZINC000043323265 562647804 /nfs/dbraw/zinc/64/78/04/562647804.db2.gz AHJGERUOYGVKLB-LOBMSWRUSA-O 0 0 610.720 0.322 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(C)=O)N1[C@H](C2)[C@H]2C3=C(C[C@@H]([C@@H]1O)N2C)C(=O)C(=C)C(OC)C3=O ZINC000043524254 562649010 /nfs/dbraw/zinc/64/90/10/562649010.db2.gz QCUVHQFXYHRYHX-MFTQVVHASA-N 0 0 526.542 0.135 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)O)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000043606255 291661358 /nfs/dbraw/zinc/66/13/58/291661358.db2.gz KCVFVYXSNLKEHU-UIJGDLPGSA-N 0 0 564.584 0.268 1 30 biogenic,in-vitro KCEFRN CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C)c(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000043649659 562650630 /nfs/dbraw/zinc/65/06/30/562650630.db2.gz DCKWNEVWKXMVPZ-UENOFOJGSA-O 0 0 552.684 0.454 1 30 KCEFRN CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C)c(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000043649661 562650607 /nfs/dbraw/zinc/65/06/07/562650607.db2.gz DCKWNEVWKXMVPZ-HWALYIDBSA-O 0 0 552.684 0.454 1 30 KCEFRN CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C)c(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000043649663 562650629 /nfs/dbraw/zinc/65/06/29/562650629.db2.gz DCKWNEVWKXMVPZ-HQEXWAISSA-O 0 0 552.684 0.454 1 30 KCEFRN CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C)c(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000043649666 562650660 /nfs/dbraw/zinc/65/06/60/562650660.db2.gz DCKWNEVWKXMVPZ-QSNOQMAFSA-O 0 0 552.684 0.454 1 30 KCEFRN CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000043649872 562650644 /nfs/dbraw/zinc/65/06/44/562650644.db2.gz QOXWSUHUXTYBIU-SBGRAJFYSA-O 0 0 538.657 0.145 1 30 KCEFRN CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000043649875 562650656 /nfs/dbraw/zinc/65/06/56/562650656.db2.gz QOXWSUHUXTYBIU-YVNISJIHSA-O 0 0 538.657 0.145 1 30 KCEFRN CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000043649878 562650634 /nfs/dbraw/zinc/65/06/34/562650634.db2.gz QOXWSUHUXTYBIU-ZYSPVWEWSA-O 0 0 538.657 0.145 1 30 KCEFRN CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000043649880 562650669 /nfs/dbraw/zinc/65/06/69/562650669.db2.gz QOXWSUHUXTYBIU-XWWGABELSA-O 0 0 538.657 0.145 1 30 KCEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000043888752 562651139 /nfs/dbraw/zinc/65/11/39/562651139.db2.gz NFUTVRWRWMCUTE-ANSMBRFYSA-N 0 0 566.600 0.785 1 30 KCEFRN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O ZINC000044053405 562652040 /nfs/dbraw/zinc/65/20/40/562652040.db2.gz HVKMWRMJTMMPLG-NBYUQASBSA-N 0 0 575.571 0.809 1 30 KCEFRN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O ZINC000044053408 562651994 /nfs/dbraw/zinc/65/19/94/562651994.db2.gz HVKMWRMJTMMPLG-MTFMMBMASA-N 0 0 575.571 0.809 1 30 KCEFRN CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000044086866 562652251 /nfs/dbraw/zinc/65/22/51/562652251.db2.gz SPWPBRRAOLCYQT-BOFSMHSASA-N 0 0 518.603 0.696 1 30 KCEFRN CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000044086869 562652255 /nfs/dbraw/zinc/65/22/55/562652255.db2.gz SPWPBRRAOLCYQT-BXPAMZKMSA-N 0 0 518.603 0.696 1 30 KCEFRN C=CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000044264962 562652743 /nfs/dbraw/zinc/65/27/43/562652743.db2.gz UNAROBGOCCUAKK-ARLAXHMGSA-O 0 0 564.695 0.701 1 30 KCEFRN C=CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000044264967 562652748 /nfs/dbraw/zinc/65/27/48/562652748.db2.gz UNAROBGOCCUAKK-JDUNDNRCSA-O 0 0 564.695 0.701 1 30 KCEFRN C=CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000044264972 562652740 /nfs/dbraw/zinc/65/27/40/562652740.db2.gz UNAROBGOCCUAKK-JPUGDDBKSA-O 0 0 564.695 0.701 1 30 KCEFRN C=CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3scc(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000044264977 562652749 /nfs/dbraw/zinc/65/27/49/562652749.db2.gz UNAROBGOCCUAKK-GCEZVSTNSA-O 0 0 564.695 0.701 1 30 KCEFRN CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000044265004 562652754 /nfs/dbraw/zinc/65/27/54/562652754.db2.gz OXVFZMXYRUVGQR-ACRUOGEOSA-N 0 0 506.600 0.085 1 30 KCEFRN CC[C@](C)(OC(C)=O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]23[C@@H]14 ZINC000044281363 562653120 /nfs/dbraw/zinc/65/31/20/562653120.db2.gz FXMIXHYJCNZLFE-ZXNWRKIUSA-N 0 0 536.574 0.215 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](CCO/N=C2\[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)C=C[C@@H]1OC(C)=O ZINC000044305160 562653332 /nfs/dbraw/zinc/65/33/32/562653332.db2.gz OBGRMNIKKVMVAD-SFGHOAQBSA-N 0 0 584.582 0.085 1 30 KCEFRN C=CC(C)(C)OC[C@@H]1NC(=O)CN[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@]2(N)CSC(=N2)[C@H](CC(C)C)NC1=O ZINC000044308334 562654260 /nfs/dbraw/zinc/65/42/60/562654260.db2.gz AVOKSPHMIIWBHF-FBGODTLNSA-N 0 0 607.822 0.866 1 30 KCEFRN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000044350729 291661821 /nfs/dbraw/zinc/66/18/21/291661821.db2.gz WBJUWMYAOGSXPY-NBTOIYHCSA-N 0 0 552.617 0.435 1 30 biogenic,in-vitro KCEFRN CCCCCC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@@]23[C@@H]14 ZINC000044351377 562654654 /nfs/dbraw/zinc/65/46/54/562654654.db2.gz NZDAVMOPAYYVCK-NYBJRCFSSA-N 0 0 536.574 0.216 1 30 KCEFRN COC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 ZINC000044351572 562654751 /nfs/dbraw/zinc/65/47/51/562654751.db2.gz MUGAWTFHSJXSEG-PIUPJBFQSA-N 0 0 613.712 0.868 1 30 KCEFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@H](Cc2ccccc2)[NH2+]Cc2ccccc2)[C@@H](O)[C@H]1O ZINC000044352008 562654935 /nfs/dbraw/zinc/65/49/35/562654935.db2.gz RFZNCAWZUUGWOX-UDDFOUTOSA-N 0 0 583.627 0.647 1 30 KCEFRN Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)[N-]C(=O)[C@H](Cc2ccccc2)[NH2+]Cc2ccccc2)[C@@H](O)[C@H]1O ZINC000044352597 562655213 /nfs/dbraw/zinc/65/52/13/562655213.db2.gz PPFGQWZPCZQSON-XEBLDREYSA-N 0 0 597.654 0.689 1 30 KCEFRN COc1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000044404876 562656547 /nfs/dbraw/zinc/65/65/47/562656547.db2.gz DQBATVIFAHBNIO-QKVDYNHMSA-N 0 0 539.563 0.576 1 30 KCEFRN C=C(CC/C=C/S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)c1ccccc1C(=O)OC ZINC000044404981 562656539 /nfs/dbraw/zinc/65/65/39/562656539.db2.gz DTSJHEQBZAUPRI-QQSWDXNGSA-N 0 0 544.590 0.741 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044405024 562656609 /nfs/dbraw/zinc/65/66/09/562656609.db2.gz VSNNAAGLXKQCFF-MYZPBGROSA-N 0 0 560.563 0.537 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C(\C)c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044405046 562656640 /nfs/dbraw/zinc/65/66/40/562656640.db2.gz QALFWXUMCYISHD-QSPWEKQBSA-N 0 0 568.561 0.866 1 30 KCEFRN CC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@@H](OC(C)=O)[C@H]2O)[C@]1(C)O ZINC000044405820 562656744 /nfs/dbraw/zinc/65/67/44/562656744.db2.gz VTOQVTKIZWJWGX-IUTLRFKRSA-N 0 0 522.547 0.889 1 30 KCEFRN C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O ZINC000044430796 562657664 /nfs/dbraw/zinc/65/76/64/562657664.db2.gz QRPSKGICZOQNNG-GDXKHXNESA-N 0 0 563.696 0.456 1 30 KCEFRN CCCCCCCCNC(=O)CS(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000044431302 562657818 /nfs/dbraw/zinc/65/78/18/562657818.db2.gz PIIIYWZZGAXDQE-ZXGKGEBGSA-N 0 0 565.638 0.961 1 30 KCEFRN COC(=O)N1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045323195 562661118 /nfs/dbraw/zinc/66/11/18/562661118.db2.gz KMMXFFDNBCQBEI-UFYCRDLUSA-N 0 0 503.556 0.899 1 30 KCEFRN C#CCn1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21 ZINC000049015539 562663272 /nfs/dbraw/zinc/66/32/72/562663272.db2.gz LFMNFCWGFDFKKT-IMIIHFCZSA-N 0 0 501.547 0.967 1 30 KCEFRN CC(C)(C)OC(=O)CCc1ccc(CN=Nc2nc3c(ncn3[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cc1 ZINC000049015814 562663284 /nfs/dbraw/zinc/66/32/84/562663284.db2.gz RJSQEVVKXNEOSR-BDFCWKAASA-N 0 0 513.555 0.740 1 30 KCEFRN CC(=O)N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1 ZINC000049037330 562663609 /nfs/dbraw/zinc/66/36/09/562663609.db2.gz BBYYDINTRXZVIU-UHFFFAOYSA-N 0 0 522.624 0.422 1 30 KCEFRN NC(=[NH2+])NCCC[C@H](NC(=O)c1sccc1[N-]S(=O)(=O)c1ccc2nsnc2c1)C(=O)NO ZINC000049113242 562664634 /nfs/dbraw/zinc/66/46/34/562664634.db2.gz XJOBMMGWMFWSJX-LBPRGKRZSA-N 0 0 512.599 0.421 1 30 KCEFRN C=CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C(=O)OCC)c(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000049600183 562665017 /nfs/dbraw/zinc/66/50/17/562665017.db2.gz SGNJXOLLKRFIKA-IIQBEASMSA-O 0 0 636.758 0.878 1 30 KCEFRN C=CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C(=O)OCC)c(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000049600185 562665029 /nfs/dbraw/zinc/66/50/29/562665029.db2.gz SGNJXOLLKRFIKA-RLERTZQTSA-O 0 0 636.758 0.878 1 30 KCEFRN C=CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C(=O)OCC)c(C)n3C)CS[C@H]12)c1csc(N)n1 ZINC000049600188 562665021 /nfs/dbraw/zinc/66/50/21/562665021.db2.gz SGNJXOLLKRFIKA-VSHPUCOBSA-O 0 0 636.758 0.878 1 30 KCEFRN C=CCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)=c3sc(C(=O)OCC)c(C)n3C)CS[C@@H]12)c1csc(N)n1 ZINC000049600190 562665023 /nfs/dbraw/zinc/66/50/23/562665023.db2.gz SGNJXOLLKRFIKA-LJGLAFIQSA-O 0 0 636.758 0.878 1 30 KCEFRN CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])COC(=O)c1ccc(OC)cc1 ZINC000049615628 562666650 /nfs/dbraw/zinc/66/66/50/562666650.db2.gz FTRJWBXUYNZAFE-HBNGBVNPSA-N 0 0 693.799 0.796 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\NC(N)=S)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049679433 562668895 /nfs/dbraw/zinc/66/88/95/562668895.db2.gz NUPDJVHISIBGPP-LCBJUNEZSA-N 0 0 525.536 0.316 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\NC(N)=S)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049679742 562668980 /nfs/dbraw/zinc/66/89/80/562668980.db2.gz NUPDJVHISIBGPP-BFBRQAQESA-N 0 0 525.536 0.316 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\NC(N)=S)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049680356 562669217 /nfs/dbraw/zinc/66/92/17/562669217.db2.gz NUPDJVHISIBGPP-CEWUSXCGSA-N 0 0 525.536 0.316 1 30 KCEFRN CCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000049682903 562669231 /nfs/dbraw/zinc/66/92/31/562669231.db2.gz CGJIIRSASLXYFJ-ZTPTXFDLSA-N 0 0 674.704 0.583 1 30 KCEFRN CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C[C@H](/C=C/Sc3cc[n+](C)cc3)S[C@H]12)c1nsc(N)n1 ZINC000049694798 562669769 /nfs/dbraw/zinc/66/97/69/562669769.db2.gz YKVFCSSKOLOOQX-OUWWHZAQSA-O 0 0 548.652 0.728 1 30 KCEFRN CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C[C@H](/C=C/Sc3cc[n+](C)cc3)S[C@@H]12)c1nsc(N)n1 ZINC000049694800 562669795 /nfs/dbraw/zinc/66/97/95/562669795.db2.gz YKVFCSSKOLOOQX-RQVTYQLYSA-O 0 0 548.652 0.728 1 30 KCEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000049709541 562671359 /nfs/dbraw/zinc/67/13/59/562671359.db2.gz XGHQIECHLCDNTJ-LROMGURASA-N 0 0 633.743 0.003 1 30 KCEFRN CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C ZINC000049723203 562673064 /nfs/dbraw/zinc/67/30/64/562673064.db2.gz NKFAJNZSNDCNPK-LROMGURASA-N 0 0 667.826 0.249 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO ZINC000049746916 562674655 /nfs/dbraw/zinc/67/46/55/562674655.db2.gz FZLIURRYFXUDQW-UFYCRDLUSA-N 0 0 594.670 0.520 1 30 KCEFRN CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)Cn1ccc(=O)c(O)c1C ZINC000049757304 562675825 /nfs/dbraw/zinc/67/58/25/562675825.db2.gz PQNPMTQRXRPPPD-UHFFFAOYSA-N 0 0 725.841 0.956 1 30 KCEFRN CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO ZINC000049763277 562676889 /nfs/dbraw/zinc/67/68/89/562676889.db2.gz DNXCHRLNZMLSBE-FHWLQOOXSA-N 0 0 580.643 0.130 1 30 KCEFRN CCCCCCCCCCCCSC[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049766799 562677206 /nfs/dbraw/zinc/67/72/06/562677206.db2.gz PQSHEMFAHQOEOR-LWBWKANWSA-N 0 0 558.698 0.707 1 30 KCEFRN O=C(Cc1ccc(Nc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)Nc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1 ZINC000049767414 562677534 /nfs/dbraw/zinc/67/75/34/562677534.db2.gz VQTVCXVFNGIQPZ-OJKKWFBASA-N 0 0 631.602 0.512 1 30 KCEFRN O=C(Cc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)Nc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1 ZINC000049767417 562677528 /nfs/dbraw/zinc/67/75/28/562677528.db2.gz VQTVCXVFNGIQPZ-OEGZMODRSA-N 0 0 631.602 0.512 1 30 KCEFRN C=CCOC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1COC(c2ccccc2)=N1 ZINC000049767919 562677788 /nfs/dbraw/zinc/67/77/88/562677788.db2.gz VKIOBOKYAYEJPR-SDHOMARFSA-N 0 0 572.622 0.856 1 30 KCEFRN C=CCOC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1COC(c2ccccc2)=N1 ZINC000049767921 562677776 /nfs/dbraw/zinc/67/77/76/562677776.db2.gz VKIOBOKYAYEJPR-CCDWMCETSA-N 0 0 572.622 0.856 1 30 KCEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccc(CC(=O)OC(C)(C)C)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000049771568 562678196 /nfs/dbraw/zinc/67/81/96/562678196.db2.gz MWWWXQXQEACQLH-UGCAPWQASA-N 0 0 522.562 0.448 1 30 KCEFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#Cc2ccc(CC(=O)OC(C)(C)C)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000049771569 562678234 /nfs/dbraw/zinc/67/82/34/562678234.db2.gz MWWWXQXQEACQLH-PDFGSZSQSA-N 0 0 522.562 0.448 1 30 KCEFRN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(N)=O ZINC000049774789 562678738 /nfs/dbraw/zinc/67/87/38/562678738.db2.gz ZPQCDDBRMJBNEJ-FKBYEOEOSA-N 0 0 546.673 0.381 1 30 KCEFRN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NO ZINC000049774849 562678771 /nfs/dbraw/zinc/67/87/71/562678771.db2.gz WKDMVOLGXKGEHL-FKBYEOEOSA-N 0 0 562.672 0.401 1 30 KCEFRN O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)cc2)CCOCC1 ZINC000049775579 562679105 /nfs/dbraw/zinc/67/91/05/562679105.db2.gz ITQUODOQSFVYAA-UHFFFAOYSA-N 0 0 558.661 0.870 1 30 KCEFRN O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cnccn5)CC4)CC3)cc2)CCOCC1 ZINC000049777113 562679651 /nfs/dbraw/zinc/67/96/51/562679651.db2.gz LZVLSPCMSRJJKT-UHFFFAOYSA-N 0 0 558.661 0.870 1 30 KCEFRN COCCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1 ZINC000049777195 562679787 /nfs/dbraw/zinc/67/97/87/562679787.db2.gz BTDOGCFKKXBYKB-UHFFFAOYSA-N 0 0 538.667 0.522 1 30 KCEFRN COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@H](O)c2ccccc2)nn1 ZINC000049781012 562682502 /nfs/dbraw/zinc/68/25/02/562682502.db2.gz FFANGCWQJCBAQU-YDTRGFDASA-N 0 0 569.659 0.619 1 30 KCEFRN COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@@H](O)c2ccccc2)nn1 ZINC000049781015 562682503 /nfs/dbraw/zinc/68/25/03/562682503.db2.gz FFANGCWQJCBAQU-ZRKWFTTGSA-N 0 0 569.659 0.619 1 30 KCEFRN C#CC[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000049784904 562683845 /nfs/dbraw/zinc/68/38/45/562683845.db2.gz QMSGGPOVFCQUPJ-RRUDZPKISA-N 0 0 620.751 0.839 1 30 KCEFRN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1 ZINC000049785139 562683926 /nfs/dbraw/zinc/68/39/26/562683926.db2.gz XSBIOWQBSLLZLW-CMCWBKRRSA-N 0 0 586.631 0.588 1 30 KCEFRN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1 ZINC000049785140 562683914 /nfs/dbraw/zinc/68/39/14/562683914.db2.gz XSBIOWQBSLLZLW-VKDGWMQASA-N 0 0 586.631 0.588 1 30 KCEFRN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1 ZINC000049785929 562684197 /nfs/dbraw/zinc/68/41/97/562684197.db2.gz UXZTXTGBYVLFLC-RQXXJAGISA-N 0 0 560.593 0.032 1 30 KCEFRN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1 ZINC000049785930 562684191 /nfs/dbraw/zinc/68/41/91/562684191.db2.gz UXZTXTGBYVLFLC-SUWCGCSTSA-N 0 0 560.593 0.032 1 30 KCEFRN C[C@H]1C[C@]2(OC1=O)O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@H](C)[C@H]2[C@H]15)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2C[C@@H]1O[C@@]14C3=O ZINC000049793299 562684693 /nfs/dbraw/zinc/68/46/93/562684693.db2.gz BUPVNIVIQIJHNI-HOVTYTAYSA-N 0 0 558.580 0.965 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@H](CC#N)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O ZINC000049793490 562684872 /nfs/dbraw/zinc/68/48/72/562684872.db2.gz RKIWTLDZOIUSCX-MGAMHGSISA-N 0 0 621.739 0.729 1 30 KCEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccc(CCC(=O)OC(C)(C)C)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000049802267 562685575 /nfs/dbraw/zinc/68/55/75/562685575.db2.gz ODVKPJZQHZRHHH-IMIIHFCZSA-N 0 0 536.589 0.838 1 30 KCEFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#Cc2ccc(CCC(=O)OC(C)(C)C)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000049802268 562685576 /nfs/dbraw/zinc/68/55/76/562685576.db2.gz ODVKPJZQHZRHHH-MSZDEVHKSA-N 0 0 536.589 0.838 1 30 KCEFRN CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCO ZINC000049802666 562685895 /nfs/dbraw/zinc/68/58/95/562685895.db2.gz NMSPAYSJJAZZIO-XYWHRSCGSA-N 0 0 520.664 0.097 1 30 KCEFRN CCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCO ZINC000049802667 562685881 /nfs/dbraw/zinc/68/58/81/562685881.db2.gz NMSPAYSJJAZZIO-HSDMBBTJSA-N 0 0 520.664 0.097 1 30 KCEFRN CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000049807308 562686389 /nfs/dbraw/zinc/68/63/89/562686389.db2.gz BTJOZHGURAVVCV-ZKTFSOAPSA-N 0 0 688.731 0.973 1 30 KCEFRN COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2 ZINC000049807648 562686445 /nfs/dbraw/zinc/68/64/45/562686445.db2.gz OXFMTURCMJXJOI-XKKHQZTASA-N 0 0 513.503 0.021 1 30 KCEFRN CCCC[C@@H](CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000049820372 562686921 /nfs/dbraw/zinc/68/69/21/562686921.db2.gz PIELWIVUHGNXAO-NRAAZAKSSA-N 0 0 647.774 0.045 1 30 KCEFRN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000049823050 562686965 /nfs/dbraw/zinc/68/69/65/562686965.db2.gz HEYCCSZPZMLAOR-IKZOBRIXSA-N 0 0 598.686 0.528 1 30 KCEFRN Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@]3(OS(=O)(=O)C=C3NC(=O)NC(=O)c3ccccc3)[C@H]2O)c(=O)n(C)c1=O ZINC000049823262 562687144 /nfs/dbraw/zinc/68/71/44/562687144.db2.gz VGOHGTBFNAHMBO-HWUMPWRXSA-N 0 0 626.600 0.051 1 30 KCEFRN C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833088 562687464 /nfs/dbraw/zinc/68/74/64/562687464.db2.gz GGORISRZHQIKTM-GYHUCJJHSA-N 0 0 685.775 0.871 1 30 KCEFRN CC(=O)O[C@H]1[C@H](n2cc(C)c(=O)n(C)c2=O)O[C@H](COC(=O)c2ccccc2)[C@@]12OS(=O)(=O)C=C2NC(=O)NC(=O)c1ccccc1 ZINC000049833555 562687863 /nfs/dbraw/zinc/68/78/63/562687863.db2.gz LEGUKRBVZXBVJI-KKHBRMCTSA-N 0 0 668.637 0.621 1 30 KCEFRN CCCCCCCCCCCCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 ZINC000049841624 562688530 /nfs/dbraw/zinc/68/85/30/562688530.db2.gz FZNKZWRXRXXUFG-LTRPPTTCSA-N 0 0 654.758 0.460 1 30 KCEFRN COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000049844736 562688594 /nfs/dbraw/zinc/68/85/94/562688594.db2.gz OXASTUFERDOEDO-AWSOHGBGSA-N 0 0 554.633 0.323 1 30 KCEFRN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000049844737 562688576 /nfs/dbraw/zinc/68/85/76/562688576.db2.gz OXASTUFERDOEDO-PNSUYHMGSA-N 0 0 554.633 0.323 1 30 KCEFRN COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 ZINC000049872194 562689847 /nfs/dbraw/zinc/68/98/47/562689847.db2.gz OMFJGXMPSYXWCE-QPBWXXGLSA-N 0 0 535.623 0.801 1 30 KCEFRN C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@H]1[C@H]3[C@H](O)C=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C ZINC000049878240 562690512 /nfs/dbraw/zinc/69/05/12/562690512.db2.gz QFAOFAWTSOFSQA-HRLARMCRSA-N 0 0 528.554 0.510 1 30 KCEFRN Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1 ZINC000049878429 562690604 /nfs/dbraw/zinc/69/06/04/562690604.db2.gz AQXFSOLTNZQWIK-HXUWFJFHSA-N 0 0 535.623 0.832 1 30 KCEFRN CCOc1cc(C(=O)N[C@@H](COC)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)no1 ZINC000049878445 562690636 /nfs/dbraw/zinc/69/06/36/562690636.db2.gz VWQJDKOLBFDKEY-USVZDYLCSA-N 0 0 546.577 0.035 1 30 KCEFRN CC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H]([C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)[C@H](OC(C)=O)[C@@H](O)[C@@H]2OC(C)=O)[C@]1(C)O ZINC000049878670 562690755 /nfs/dbraw/zinc/69/07/55/562690755.db2.gz BQNITDJJNQEYHP-FEMRSGJTSA-N 0 0 580.583 0.430 1 30 KCEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H]1O ZINC000049888568 562691330 /nfs/dbraw/zinc/69/13/30/562691330.db2.gz NLAYBBWKEUNLKD-LQCJOEJLSA-N 0 0 624.636 0.329 1 30 KCEFRN C=C(C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)C(=C)C(=O)O4)O[C@H]1CO)[C@@H]1CCC(CO)=C2C(=O)C=C(C)[C@@]2(O)C1 ZINC000049889086 562691767 /nfs/dbraw/zinc/69/17/67/562691767.db2.gz ZEETYDSXZRFRER-VTOZHPRFSA-N 0 0 682.719 0.737 1 30 KCEFRN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]4[C@@]3(C)[C@H]([C@@H]3OCO[C@H]3[C@@]4(C)OC(C)=O)[C@@]2(C)C1=O ZINC000049889340 562691994 /nfs/dbraw/zinc/69/19/94/562691994.db2.gz NLABKWWGROHMBZ-BJVJGKTNSA-N 0 0 612.669 0.009 1 30 KCEFRN C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc([C@@]3(O)[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CO)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898259 562692384 /nfs/dbraw/zinc/69/23/84/562692384.db2.gz YTCIINYKQQUDBC-VBYSLUSRSA-N 0 0 671.748 0.173 1 30 KCEFRN C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC(=O)N[C@H](CN2C(=O)CN(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000049898812 562692885 /nfs/dbraw/zinc/69/28/85/562692885.db2.gz NZLHAEOXLGAALS-NETBGATESA-N 0 0 715.893 0.579 1 30 KCEFRN COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@]1(CO[C@H](O)[C@H]1[C@](C)([C@]14O[C@@]1(C)[C@H]1C[C@@H]4O[C@@H]4OC=C[C@]14O)[C@@H]3O)[C@@H](OC(=O)CC(C)C)C[C@H]2OC(C)=O ZINC000049898864 562692991 /nfs/dbraw/zinc/69/29/91/562692991.db2.gz OLVMXZKTRMVIJY-HSBJIDIBSA-N 0 0 664.701 0.334 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H](N)Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899034 562692998 /nfs/dbraw/zinc/69/29/98/562692998.db2.gz YAMNSPOXOKMISN-VATWCQKISA-N 0 0 732.783 0.676 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H](N)Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899035 562693002 /nfs/dbraw/zinc/69/30/02/562693002.db2.gz YAMNSPOXOKMISN-VQOLBVFCSA-N 0 0 732.783 0.676 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H](N)Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899036 562693018 /nfs/dbraw/zinc/69/30/18/562693018.db2.gz YAMNSPOXOKMISN-USFXBBESSA-N 0 0 732.783 0.676 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H](N)Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899037 562693013 /nfs/dbraw/zinc/69/30/13/562693013.db2.gz YAMNSPOXOKMISN-PFUKKJMHSA-N 0 0 732.783 0.676 1 30 KCEFRN COC(=O)[C@H]1OC[C@@]23[C@H]4[C@@H](OC[C@]4(C(=O)OC)[C@H](OC(C)=O)C[C@@H]2OC(=O)CC(C)C)[C@@H](O)[C@@](C)([C@]24O[C@@]2(C)[C@H]2C[C@@H]4O[C@@H]4OC=C[C@]24O)[C@H]13 ZINC000049917687 562693751 /nfs/dbraw/zinc/69/37/51/562693751.db2.gz FZGPSVKDAHZKDU-PZXZPNTDSA-N 0 0 706.738 0.557 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1 ZINC000058635738 562701144 /nfs/dbraw/zinc/70/11/44/562701144.db2.gz YIMDLWDNDGKDTJ-WLADJWJVSA-N 0 0 638.626 0.267 1 30 KCEFRN CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CS[C@H]12)c1ccco1 ZINC000059817074 562702400 /nfs/dbraw/zinc/70/24/00/562702400.db2.gz MGYPWVCKENORQX-HBINGCEWSA-N 0 0 568.561 0.237 1 30 in-man KCEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5 ZINC000064361345 562704783 /nfs/dbraw/zinc/70/47/83/562704783.db2.gz VSLWNSSUMFSGFF-DKOLRWHASA-N 0 0 526.538 0.768 1 30 in-vitro KCEFRN CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O ZINC000064373103 562704833 /nfs/dbraw/zinc/70/48/33/562704833.db2.gz MYXSXBKEINPXNR-WDXFVRNHSA-N 0 0 536.574 0.420 1 30 KCEFRN CC[C@](C)(OC(C)=O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O ZINC000064373500 562704834 /nfs/dbraw/zinc/70/48/34/562704834.db2.gz MYXSXBKEINPXNR-WELDJCAZSA-N 0 0 536.574 0.420 1 30 KCEFRN O=C(CCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000064380896 562704928 /nfs/dbraw/zinc/70/49/28/562704928.db2.gz XGYQEQITQAULBO-LWVQEXABSA-N 0 0 572.561 0.539 1 30 KCEFRN Cn1cnc(S[C@@H]2[C@@H]3C(=O)C=C4S[C@@H]5C[C@@]42C2=C4c6c(c[nH]c6C(=O)C2=N5)CCN43)c1C[C@H]([NH3+])C(=O)[O-] ZINC000064513495 562706435 /nfs/dbraw/zinc/70/64/35/562706435.db2.gz ARYKGGHKIXVLJL-YXIWQQKDSA-O 0 0 535.631 0.573 1 30 KCEFRN CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12 ZINC000064527113 562706759 /nfs/dbraw/zinc/70/67/59/562706759.db2.gz GSYZNUBEFOENOW-QYNOWHJTSA-N 0 0 524.665 0.152 1 30 KCEFRN Cn1cnc(S[C@H]2[C@H]3C(=O)C=C4S[C@H]5C[C@]42C2=C4c6c(c[nH]c6C(=O)C2=N5)CCN43)c1C[C@H]([NH3+])C(=O)[O-] ZINC000064527190 562706822 /nfs/dbraw/zinc/70/68/22/562706822.db2.gz ARYKGGHKIXVLJL-KRVLCYIWSA-O 0 0 535.631 0.573 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2 ZINC000064559316 562708376 /nfs/dbraw/zinc/70/83/76/562708376.db2.gz KOKJKBHDHWXBDP-CLYFSCJPSA-N 0 0 516.558 0.664 1 30 KCEFRN O=C(/C=C/C1(O)C=CC(=O)C=C1)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)/C=C/CC2(O)C=CC(=O)C=C2)[C@@H](O)[C@@H]1O ZINC000066078874 562710506 /nfs/dbraw/zinc/71/05/06/562710506.db2.gz CDKLGOOXJLZPAG-LKSTZPJCSA-N 0 0 610.568 0.028 1 30 KCEFRN C[NH+](C)CCCNc1nc(Cl)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000066112382 562712045 /nfs/dbraw/zinc/71/20/45/562712045.db2.gz SPRWMAFBBOMVLR-OSDQCBOUSA-N 0 0 550.012 0.533 1 30 KCEFRN C[NH+](C)CC(C)(C)CNc1nc(F)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000066112384 562712022 /nfs/dbraw/zinc/71/20/22/562712022.db2.gz BNQNTGBATISKPQ-OOPMNPBMSA-N 0 0 561.611 0.654 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H](COC(C)=O)N3C(=O)[C@H](C2)N1C ZINC000066112665 562712062 /nfs/dbraw/zinc/71/20/62/562712062.db2.gz WDJOTCYDMYCVHN-BOSXTWCSSA-N 0 0 524.526 0.343 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H](COC(=O)/C=C/C)N3C(=O)[C@H](C2)N1C ZINC000066112666 562712074 /nfs/dbraw/zinc/71/20/74/562712074.db2.gz LSHOGMZCJFXGDJ-HYVLXNRHSA-N 0 0 550.564 0.899 1 30 KCEFRN C[NH+](C)CCNc1nc(Cl)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000066123264 562712445 /nfs/dbraw/zinc/71/24/45/562712445.db2.gz ZGBJMNFOFBRLNE-FBUVNXAESA-N 0 0 535.985 0.143 1 30 KCEFRN CCCc1[nH+]c(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000066123470 562712490 /nfs/dbraw/zinc/71/24/90/562712490.db2.gz XWSZEUCWYAJIQY-XHNZJVNKSA-N 0 0 500.552 0.534 1 30 KCEFRN CCCNc1[nH+]c(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000066123610 562712497 /nfs/dbraw/zinc/71/24/97/562712497.db2.gz SWZQDBVALWKPCP-OSDQCBOUSA-N 0 0 515.567 0.404 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)C[NH2+]C(C)(C)C)nc(Cl)c4C[C@H]3C[C@@H]12 ZINC000066123662 562712546 /nfs/dbraw/zinc/71/25/46/562712546.db2.gz CGFCDHOXJDPVBZ-IVSSRHAJSA-N 0 0 578.022 0.496 1 30 KCEFRN Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@@H](CO)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066251872 562714565 /nfs/dbraw/zinc/71/45/65/562714565.db2.gz YJZPHITXTBWGEN-RZGWVFEFSA-N 0 0 523.494 0.958 1 30 KCEFRN Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](CO)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066259930 562715380 /nfs/dbraw/zinc/71/53/80/562715380.db2.gz YJZPHITXTBWGEN-KMYSFCLLSA-N 0 0 523.494 0.958 1 30 KCEFRN C=C[C@@H]1[C@H](Cc2nccc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000067902484 291647223 /nfs/dbraw/zinc/64/72/23/291647223.db2.gz VXUXCAXVQWIEMN-ZAMFKGAISA-N 0 0 526.542 0.907 1 30 KCEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(C)NC(=O)NC4=O)c(F)c3)NC(=O)NC1=O)C2 ZINC000068206872 562715989 /nfs/dbraw/zinc/71/59/89/562715989.db2.gz ZOGUQILNEUWWNL-LOSJGSFVSA-N 0 0 523.452 0.614 1 30 KCEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(C)NC(=O)NC4=O)c(F)c3)NC(=O)NC1=O)C2 ZINC000068206874 562716005 /nfs/dbraw/zinc/71/60/05/562716005.db2.gz ZOGUQILNEUWWNL-JWQCQUIFSA-N 0 0 523.452 0.614 1 30 KCEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CC[C@]43NC(=O)NC3=O)NC(=O)NC1=O)C2 ZINC000068206879 562715993 /nfs/dbraw/zinc/71/59/93/562715993.db2.gz VBUPEIGDURMZFH-FTJBHMTQSA-N 0 0 517.473 0.401 1 30 KCEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CC[C@@]43NC(=O)NC3=O)NC(=O)NC1=O)C2 ZINC000068206880 562716015 /nfs/dbraw/zinc/71/60/15/562716015.db2.gz VBUPEIGDURMZFH-CLJLJLNGSA-N 0 0 517.473 0.401 1 30 KCEFRN CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3[C@H](O)C(=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 ZINC000070450813 562716328 /nfs/dbraw/zinc/71/63/28/562716328.db2.gz NQVQTSVUXGDIAQ-UURDXTHLSA-N 0 0 532.586 0.895 1 30 KCEFRN C=C[C@H]1[C@@H](CC=O)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000070450878 560049094 /nfs/dbraw/zinc/04/90/94/560049094.db2.gz XQVQOVDNWBXCHM-MLFQSARBSA-N 0 0 556.517 0.507 1 30 biogenic,in-vitro KCEFRN C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000070450943 291645251 /nfs/dbraw/zinc/64/52/51/291645251.db2.gz KXQIRSPCAUQOEP-LRHZLUIISA-N 0 0 542.581 0.954 1 30 biogenic,in-vitro KCEFRN C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(OCCCC)OCCCC ZINC000070450964 560049105 /nfs/dbraw/zinc/04/91/05/560049105.db2.gz UZDJXAVCRQWDLD-UCSVYGSWSA-N 0 0 518.600 0.984 1 30 biogenic,in-vitro KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3CC1=C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000070450992 291661354 /nfs/dbraw/zinc/66/13/54/291661354.db2.gz RHISAUJYNIABND-IRPUDBTHSA-N 0 0 520.531 0.517 1 30 biogenic,in-vitro KCEFRN C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000070451003 291645249 /nfs/dbraw/zinc/64/52/49/291645249.db2.gz YUNIKDZHTDZEHX-DBRWXJJLSA-N 0 0 540.565 0.875 1 30 biogenic,in-vitro KCEFRN C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000070451004 291645247 /nfs/dbraw/zinc/64/52/47/291645247.db2.gz YUNIKDZHTDZEHX-BYASWQDMSA-N 0 0 540.565 0.875 1 30 biogenic,in-vitro KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)c1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000070451010 291661353 /nfs/dbraw/zinc/66/13/53/291661353.db2.gz TUKVWIYSWDDKKX-QQHLYMAWSA-N 0 0 542.537 0.865 1 30 biogenic,in-vitro KCEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@]45O[C@]13[C@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5 ZINC000070454467 560048340 /nfs/dbraw/zinc/04/83/40/560048340.db2.gz VSLWNSSUMFSGFF-VGPHRTAZSA-N 0 0 526.538 0.768 1 30 biogenic,in-vitro KCEFRN C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](OC(=O)[C@@H](C)CCC/C(C)=C\CO)C[C@@H]21 ZINC000070454553 560048170 /nfs/dbraw/zinc/04/81/70/560048170.db2.gz MLZWMRAJMJNMHR-LDYRUZDFSA-N 0 0 542.578 0.023 1 30 biogenic,in-vitro KCEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000070454586 291645325 /nfs/dbraw/zinc/64/53/25/291645325.db2.gz NFUTVRWRWMCUTE-SPASEINGSA-N 0 0 566.600 0.785 1 30 biogenic,in-vitro KCEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000070454686 291645359 /nfs/dbraw/zinc/64/53/59/291645359.db2.gz DIMPYKBIANFMHJ-ICGYVOCMSA-N 0 0 510.580 0.938 1 30 biogenic,in-vitro KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3CC1=C(C)C(=O)C(=O)C[C@H]1[C@H]4[C@@H](O)[C@@H]2O ZINC000070457453 291661377 /nfs/dbraw/zinc/66/13/77/291661377.db2.gz TXOCZPOCWZSCAS-BFGORJESSA-N 0 0 504.488 0.047 1 30 biogenic,in-vitro KCEFRN COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3S(N)(=O)=O)CC2)c(OC)c1OC ZINC000071281826 562716762 /nfs/dbraw/zinc/71/67/62/562716762.db2.gz PIQOPDGLMWCFLH-UHFFFAOYSA-N 0 0 520.612 0.091 1 30 KCEFRN CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1[C@H](C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000071281954 562716777 /nfs/dbraw/zinc/71/67/77/562716777.db2.gz OATRWXLIZGIISD-INIZCTEOSA-N 0 0 548.666 0.913 1 30 KCEFRN CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1[C@@H](C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000071281956 562716775 /nfs/dbraw/zinc/71/67/75/562716775.db2.gz OATRWXLIZGIISD-MRXNPFEDSA-N 0 0 548.666 0.913 1 30 KCEFRN C[NH2+]Cc1ccc2cc3c(c(O)c2c1)C([O-])=C1C(=O)[C@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@@H]1C3 ZINC000071294988 562717027 /nfs/dbraw/zinc/71/70/27/562717027.db2.gz SMDMPFOHDHXIGJ-VJVKVBQESA-N 0 0 507.543 0.993 1 30 KCEFRN CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000071296164 562717472 /nfs/dbraw/zinc/71/74/72/562717472.db2.gz ADQZMPZTSPMSRF-UHFFFAOYSA-N 0 0 534.639 0.352 1 30 KCEFRN CC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)[C@H](OC(C)=O)C[C@@H]2O)[C@]1(C)O ZINC000071329760 562719000 /nfs/dbraw/zinc/71/90/00/562719000.db2.gz BWZBXZLDFBCKQZ-DJKOGTSVSA-N 0 0 522.547 0.889 1 30 KCEFRN CCCNC(=O)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCS(=O)(=O)OC)cn2C)cn1C ZINC000072117056 562723349 /nfs/dbraw/zinc/72/33/49/562723349.db2.gz QBHAJCNFPNJLSO-UHFFFAOYSA-N 0 0 538.627 0.957 1 30 KCEFRN CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC[C@@H]2CO2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000072124275 562725029 /nfs/dbraw/zinc/72/50/29/562725029.db2.gz FEAHUDXKLNMHEB-CQFOHPLSSA-N 0 0 644.803 0.791 1 30 KCEFRN CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC[C@H]2CO2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000072124276 562725007 /nfs/dbraw/zinc/72/50/07/562725007.db2.gz FEAHUDXKLNMHEB-IFBAMQKISA-N 0 0 644.803 0.791 1 30 KCEFRN CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2 ZINC000072125873 562725229 /nfs/dbraw/zinc/72/52/29/562725229.db2.gz XUFUOFMGUZPLMJ-GJZGRUSLSA-N 0 0 520.674 0.831 1 30 KCEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@H](O)C5=CC=CC(=O)[C@@]54C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5 ZINC000072127953 356399857 /nfs/dbraw/zinc/39/98/57/356399857.db2.gz CGVBSJOSWAZUIF-IOMVKLDJSA-N 0 0 526.538 0.528 1 30 in-vitro KCEFRN CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCS(=O)(=O)NCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12 ZINC000072147597 562729776 /nfs/dbraw/zinc/72/97/76/562729776.db2.gz BLUVSQKLDZJHPX-NWMQCFCVSA-N 0 0 673.880 0.242 1 30 KCEFRN OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CN=Nc1ncnc2c1cnn2-c1ncnc2sc3c(c21)-c1ccccc1CC3 ZINC000072186066 562733000 /nfs/dbraw/zinc/73/30/00/562733000.db2.gz UOXAHUUYUFAVDF-OOHHYBFTSA-N 0 0 548.585 0.419 1 30 KCEFRN C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@H](O)C[C@]54O)C[C@H]3O[C@@H]2O1 ZINC000072319891 562733253 /nfs/dbraw/zinc/73/32/53/562733253.db2.gz MZUKFJRNNJXADZ-RZYUKCEPSA-N 0 0 548.629 0.972 1 30 KCEFRN CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C=O)C(C)C)[C@H](O)CC(N)=O ZINC000073161866 562734119 /nfs/dbraw/zinc/73/41/19/562734119.db2.gz DRAFAQFSRNBNLD-IPPNUHETSA-N 0 0 585.743 0.079 1 30 in-vitro KCEFRN CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C=O)C(C)C)[C@@H](O)CC(N)=O ZINC000073161870 562734134 /nfs/dbraw/zinc/73/41/34/562734134.db2.gz DRAFAQFSRNBNLD-WGMIXOHXSA-N 0 0 585.743 0.079 1 30 KCEFRN CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)[C@H](O)CC(N)=O ZINC000073161872 562734122 /nfs/dbraw/zinc/73/41/22/562734122.db2.gz GTUJBZDZEFIEQV-ZUJRCILVSA-N 0 0 599.770 0.469 1 30 in-vitro KCEFRN CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)[C@@H](O)CC(N)=O ZINC000073161876 562734139 /nfs/dbraw/zinc/73/41/39/562734139.db2.gz GTUJBZDZEFIEQV-PTQXBCKZSA-N 0 0 599.770 0.469 1 30 KCEFRN CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C ZINC000073198627 562735715 /nfs/dbraw/zinc/73/57/15/562735715.db2.gz FAFKHKDMLVSDPG-KPQYALRZSA-N 0 0 504.632 0.757 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)C[C@@H](C)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000073240932 562736936 /nfs/dbraw/zinc/73/69/36/562736936.db2.gz DRHBGHWWZZPDNF-ULKUNGERSA-N 0 0 576.517 0.574 1 30 KCEFRN CC(C)[NH2+]CC(=O)Nc1cc(F)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000073256848 562736996 /nfs/dbraw/zinc/73/69/96/562736996.db2.gz YQJSMJWDEKGODG-NXHKEXIGSA-N 0 0 546.552 0.196 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)C[NH2+]C(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12 ZINC000073256852 562737009 /nfs/dbraw/zinc/73/70/09/562737009.db2.gz AQDMITSAILYZFQ-QWIKYHFJSA-N 0 0 560.579 0.586 1 30 KCEFRN C=C1C[C@@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)COC)O[C@@H]32)O[C@H](C)[C@@H]1C ZINC000073257666 562737049 /nfs/dbraw/zinc/73/70/49/562737049.db2.gz MKPJCIPUEDARJC-IIFYORNYSA-N 0 0 517.616 0.712 1 30 KCEFRN C[C@@H](O)[C@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000073311133 562737848 /nfs/dbraw/zinc/73/78/48/562737848.db2.gz DGBITFNXKQHKLI-IGAMYEMLSA-N 0 0 562.612 0.736 1 30 KCEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@H]1CO5 ZINC000073334708 562738189 /nfs/dbraw/zinc/73/81/89/562738189.db2.gz YNEPXUIPALKHAU-HAQXVPBOSA-N 0 0 562.999 0.969 1 30 KCEFRN C[C@H](O)[C@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000073373149 562738502 /nfs/dbraw/zinc/73/85/02/562738502.db2.gz DGBITFNXKQHKLI-ICTPQTCNSA-N 0 0 562.612 0.736 1 30 KCEFRN C=C1CN2CS(=O)(=O)N3CC(=C)CN(CC(=C)C3)S(=O)(=O)N3CC(=C)CN(CC(=C)C3)S(=O)(=O)CN(C1)CC(=C)C2 ZINC000073386668 562738546 /nfs/dbraw/zinc/73/85/46/562738546.db2.gz CYEXGLQGDCQNRJ-UHFFFAOYSA-N 0 0 628.843 0.009 1 30 KCEFRN C=C1C[C@@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@@H](CO)OC)O[C@@H]32)O[C@H](C)[C@@H]1C ZINC000073406800 562738673 /nfs/dbraw/zinc/73/86/73/562738673.db2.gz AAABMNXUOFPYQK-IIFYORNYSA-N 0 0 517.616 0.712 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](CNC(=O)c1cnccn1)N1[C@@H](C#N)[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H]([C@@H]1C2)N3C ZINC000082149359 562739681 /nfs/dbraw/zinc/73/96/81/562739681.db2.gz PAZFWOJQWGSLCU-TVJXPIDLSA-N 0 0 598.616 0.365 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](CNC(=O)c1ccccn1)N1[C@@H](C#N)[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H]([C@@H]1C2)N3C ZINC000082149364 562739704 /nfs/dbraw/zinc/73/97/04/562739704.db2.gz QZQJFIZNMPSSFP-XHVFSLISSA-N 0 0 597.628 0.970 1 30 KCEFRN CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC1CCCCC1)C(C)C ZINC000082151343 562739915 /nfs/dbraw/zinc/73/99/15/562739915.db2.gz QJDVBNNDENLRSC-NHKCCNDQSA-N 0 0 567.728 0.314 1 30 KCEFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C)[C@@H](C)O ZINC000082152665 562740110 /nfs/dbraw/zinc/74/01/10/562740110.db2.gz ZECWIGXEKGOONP-YPKJBDGSSA-N 0 0 534.658 0.117 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](CNC(=O)CNC(=O)c1ccccc1)N1[C@@H](C#N)[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H]([C@@H]1C2)N3C ZINC000082157185 562740882 /nfs/dbraw/zinc/74/08/82/562740882.db2.gz XPIBALSDIYYAHK-OPHJYBJGSA-N 0 0 653.692 0.692 1 30 KCEFRN CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(OS(=O)(=O)[O-])c(Cl)c1)C(=O)N1[C@H](C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000084336534 562742856 /nfs/dbraw/zinc/74/28/56/562742856.db2.gz CUWDICYBIPXADQ-WDSRYGJSSA-N 0 0 717.242 0.033 1 30 KCEFRN CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(OS(=O)(=O)[O-])c(Cl)c1)C(=O)N1[C@H](C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000084336720 562742838 /nfs/dbraw/zinc/74/28/38/562742838.db2.gz CUWDICYBIPXADQ-ADSAJTLWSA-N 0 0 717.242 0.033 1 30 KCEFRN CCCCCCCCCC=CC=CC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c32)O[C@@H]1[C@H](O)CO ZINC000084403290 562742932 /nfs/dbraw/zinc/74/29/32/562742932.db2.gz LQIPDFIUPOYMPR-VKZQEDRJSA-N 0 0 589.694 0.419 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3CC1=C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000084653109 562746749 /nfs/dbraw/zinc/74/67/49/562746749.db2.gz FVPJJJBZBYEPPP-IRPUDBTHSA-N 0 0 518.515 0.437 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(CNC(=O)C[NH2+]C(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12 ZINC000084672390 562748802 /nfs/dbraw/zinc/74/88/02/562748802.db2.gz RYOMUQDKYIAGFZ-MYBPOOMBSA-N 0 0 574.606 0.264 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)[C@H]5CCCC[NH2+]5)cc(F)c4C[C@H]3C[C@@H]12 ZINC000084689520 562749404 /nfs/dbraw/zinc/74/94/04/562749404.db2.gz HDCBZLBUDXDVHO-PVKDEYDUSA-N 0 0 558.563 0.340 1 30 KCEFRN C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O[C@H]1C=CC(=O)[C@H](C)O1 ZINC000084690198 562749513 /nfs/dbraw/zinc/74/95/13/562749513.db2.gz XVKBERYQCGDFEY-ABMGXXCISA-N 0 0 596.585 0.680 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)[C@@H]5CCCC[NH2+]5)cc(F)c4C[C@H]3C[C@@H]12 ZINC000084722651 562750997 /nfs/dbraw/zinc/75/09/97/562750997.db2.gz HDCBZLBUDXDVHO-OAHAOFKGSA-N 0 0 558.563 0.340 1 30 KCEFRN COC(=O)[C@@]12OC[C@]34[C@@H]1[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)C(=O)O[C@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@@]1(C)[C@@H]4[C@H](O)[C@H]2O ZINC000085488949 291661380 /nfs/dbraw/zinc/66/13/80/291661380.db2.gz SREUSBYRKOPNJK-WFSWIYATSA-N 0 0 606.621 0.839 1 30 biogenic,in-vitro KCEFRN COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3c(CCCNC(N)=[NH2+])cc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1O ZINC000085489763 291664976 /nfs/dbraw/zinc/66/49/76/291664976.db2.gz UIQDATIPURMNQX-VXRVRJFQSA-N 0 0 715.709 0.684 1 30 biogenic,in-vitro KCEFRN COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3c(CCCNC(N)=[NH2+])cc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OCCc2ccccc2)c1O ZINC000085489797 291664974 /nfs/dbraw/zinc/66/49/74/291664974.db2.gz LVWAKDPDHNFKAJ-AISHCKFISA-N 0 0 699.710 0.979 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1C[C@@]2(O)[C@@H](O)[C@@H]3[C@@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085508822 291649347 /nfs/dbraw/zinc/64/93/47/291649347.db2.gz FZSTXGZIVKPKQT-FAIJNDQNSA-N 0 0 526.579 0.151 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1C[C@@]2(O)[C@@H](O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085508826 560074159 /nfs/dbraw/zinc/07/41/59/560074159.db2.gz FZSTXGZIVKPKQT-BUXSJRPJSA-N 0 0 526.579 0.151 1 30 biogenic,in-vitro KCEFRN [NH3+]CCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@H](OCC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1O ZINC000085509621 291679498 /nfs/dbraw/zinc/67/94/98/291679498.db2.gz RIOQDURTDAHZPJ-SQYSKZPHSA-N 0 0 587.578 0.747 1 30 biogenic,in-vitro KCEFRN C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@H]1C[C@]2(C)C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)C=C)C(=O)O1 ZINC000085529930 560073610 /nfs/dbraw/zinc/07/36/10/560073610.db2.gz BSSCPLRQUUGNAR-MWELOXSPSA-N 0 0 568.616 0.721 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085540492 291649331 /nfs/dbraw/zinc/64/93/31/291649331.db2.gz WJMBBODKITXTJA-CDGZCQTISA-N 0 0 568.616 0.721 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1C[C@@]2(O)[C@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](O)C(=C1C)C2(C)C ZINC000085540496 291649327 /nfs/dbraw/zinc/64/93/27/291649327.db2.gz KZAGLSLWTPIHTC-YWJBFBRWSA-N 0 0 526.579 0.151 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1C[C@@]2(O)[C@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](O)C(=C1C)C2(C)C ZINC000085540499 291649351 /nfs/dbraw/zinc/64/93/51/291649351.db2.gz KZAGLSLWTPIHTC-ROQREBPKSA-N 0 0 526.579 0.151 1 30 biogenic,in-vitro KCEFRN COc1cc2cc(C)c3c(O)c2c(c1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC#CCc2cccc4c2CN(CC3=O)C4=O)[C@]1(O)CO ZINC000085592473 291670058 /nfs/dbraw/zinc/67/00/58/291670058.db2.gz KKBDOVBPZQVWOM-ROUPPXJTSA-N 0 0 605.596 0.784 1 30 biogenic,in-vitro KCEFRN NC(=[NH2+])N[C@@H]1CCOC[C@@H]2O[C@H](Oc3c(O)c4c(cc31)C(=O)c1ccccc1C4=O)[C@@H](OCCc1ccnc(N)c1)[C@H](O)[C@H]2O ZINC000085593130 565149581 /nfs/dbraw/zinc/14/95/81/565149581.db2.gz PAJXIKLNZZNAKY-NUZVVUDASA-N 0 0 619.631 0.333 1 30 biogenic,in-vitro KCEFRN C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095098945 560062910 /nfs/dbraw/zinc/06/29/10/560062910.db2.gz HULMNSIAKWANQO-TUUCESOISA-N 0 0 550.645 0.750 1 30 biogenic,in-vitro KCEFRN C=C(C(=O)O[C@H]1[C@@H](CO)O[C@H](OCC2=C3C(=O)C=C(C)[C@]34C[C@H](CC2)C(=C)C(=O)O4)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](CO)[C@@H]2C(=O)C=C(C)[C@]2(O)C1 ZINC000095099376 565173094 /nfs/dbraw/zinc/17/30/94/565173094.db2.gz BCGDXBJEHCNJOP-VHEARAFSSA-N 0 0 684.735 0.672 1 30 biogenic,in-vitro KCEFRN C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000095099401 560062532 /nfs/dbraw/zinc/06/25/32/560062532.db2.gz XMNREHIXCIWCGI-WMVHJXNMSA-N 0 0 536.618 0.362 1 30 biogenic,in-vitro KCEFRN C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)[C@H](CC)[C@]2(O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21 ZINC000095486039 291645250 /nfs/dbraw/zinc/64/52/50/291645250.db2.gz PWMYDLPGNYMRRV-WXQJDFHXSA-N 0 0 508.520 0.646 1 30 biogenic,in-vitro KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(=O)/C(C)=C\C)N1C[C@H]3[C@H](O)C4=C(C(=O)C(OC)=C(C)C4=O)[C@@H]([C@@H]1C2)N3C ZINC000095486222 560061593 /nfs/dbraw/zinc/06/15/93/560061593.db2.gz FDLPLQFMIZSYLS-YEROAMNNSA-N 0 0 566.607 0.733 1 30 biogenic,in-vitro KCEFRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(C)C)C(=O)[O-] ZINC000095535708 562753772 /nfs/dbraw/zinc/75/37/72/562753772.db2.gz RICHOQHCEPURQY-OKUYAMHMSA-N 0 0 751.973 0.969 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095536868 562754226 /nfs/dbraw/zinc/75/42/26/562754226.db2.gz ONARCZGUAGXABI-ONETZTBSSA-N 0 0 755.679 0.493 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000095537357 562754343 /nfs/dbraw/zinc/75/43/43/562754343.db2.gz MMLXUCOVZXCJRD-FWEHEUNISA-N 0 0 794.014 0.493 1 30 KCEFRN O=C(Cc1ccccc1)O[C@H]1[C@H](OC(=O)CC2(O)C=CC(=O)C=C2)O[C@H](COC(=O)CC2(O)C=CC(=O)C=C2)[C@@H](O)[C@@H]1OC(=O)Cc1ccc(O)cc1 ZINC000095539266 562754936 /nfs/dbraw/zinc/75/49/36/562754936.db2.gz RRHDTHQZTKKZGZ-SGJBUNNMSA-N 0 0 732.691 0.806 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540250 562755622 /nfs/dbraw/zinc/75/56/22/562755622.db2.gz PRGFSIVIFNFQPE-YDPTYEFTSA-N 0 0 769.957 0.640 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540251 562755603 /nfs/dbraw/zinc/75/56/03/562755603.db2.gz PRGFSIVIFNFQPE-RTNMLALUSA-N 0 0 769.957 0.640 1 30 KCEFRN C=CC[C@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540506 562755791 /nfs/dbraw/zinc/75/57/91/562755791.db2.gz GNIIVXQGFBZGAC-OFEGBEERSA-N 0 0 772.913 0.216 1 30 KCEFRN C=CC[C@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540507 562755787 /nfs/dbraw/zinc/75/57/87/562755787.db2.gz GNIIVXQGFBZGAC-DYFQPDDQSA-N 0 0 772.913 0.216 1 30 KCEFRN C=CC[C@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540508 562755783 /nfs/dbraw/zinc/75/57/83/562755783.db2.gz GNIIVXQGFBZGAC-QKUYTOGTSA-N 0 0 772.913 0.216 1 30 KCEFRN C=CC[C@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095540509 562755785 /nfs/dbraw/zinc/75/57/85/562755785.db2.gz GNIIVXQGFBZGAC-STVCLKQXSA-N 0 0 772.913 0.216 1 30 KCEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000095540559 562755833 /nfs/dbraw/zinc/75/58/33/562755833.db2.gz HYLSMXSNQMMSAE-JOWNBMBYSA-N 0 0 779.885 0.679 1 30 KCEFRN O=C(Cc1ccc(O)cc1)O[C@H]1[C@H](OC(=O)CC2(O)C=CC(=O)C=C2)O[C@H](COC(=O)CC2(O)C=CC(=O)C=C2)[C@@H](O)[C@@H]1OC(=O)Cc1ccccc1 ZINC000095541464 562756115 /nfs/dbraw/zinc/75/61/15/562756115.db2.gz GHEHDLIRXALOSL-SGJBUNNMSA-N 0 0 732.691 0.806 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095541588 562756221 /nfs/dbraw/zinc/75/62/21/562756221.db2.gz VMKHTPDJHSKOJB-YDPTYEFTSA-N 0 0 786.940 0.734 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095541589 562756184 /nfs/dbraw/zinc/75/61/84/562756184.db2.gz VMKHTPDJHSKOJB-RTNMLALUSA-N 0 0 786.940 0.734 1 30 KCEFRN CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CCNC(N)=N[N+](=O)[O-])NS(=O)(=O)Cc1ccccc1 ZINC000095541891 562756383 /nfs/dbraw/zinc/75/63/83/562756383.db2.gz ZUCOIBQKNRFGKH-FTJBHMTQSA-N 0 0 744.828 0.489 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095542116 562756517 /nfs/dbraw/zinc/75/65/17/562756517.db2.gz NCFJRHKEYXNDMF-CHQNGUEUSA-N 0 0 784.924 0.942 1 30 KCEFRN CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000095542912 562756939 /nfs/dbraw/zinc/75/69/39/562756939.db2.gz HUGRTNHITJQNAB-PGWTXKQOSA-N 0 0 765.858 0.288 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095544055 562757598 /nfs/dbraw/zinc/75/75/98/562757598.db2.gz WFXIHVKLIQCQRK-TVYPLPPUSA-N 0 0 732.692 0.124 1 30 KCEFRN CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](S)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)[O-] ZINC000095544063 562757588 /nfs/dbraw/zinc/75/75/88/562757588.db2.gz AFEXYTZJFRSLAP-NNIVGBBESA-N 0 0 624.830 0.232 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095544669 562757801 /nfs/dbraw/zinc/75/78/01/562757801.db2.gz PVHMTQKFPXCDJQ-XHPANXIASA-N 0 0 756.914 0.725 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000095544814 562757926 /nfs/dbraw/zinc/75/79/26/562757926.db2.gz YQUCETCPQBDPRN-FSJACQRISA-N 0 0 805.955 0.107 1 30 KCEFRN CCCCCCCCCCC(C)(C)C(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000095545727 562758214 /nfs/dbraw/zinc/75/82/14/562758214.db2.gz WOZFMVLGLPXPJT-UQMPIFOWSA-N 0 0 793.912 0.924 1 30 KCEFRN CCCCCCCCCC[C@@H](C)C(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000095545774 562758238 /nfs/dbraw/zinc/75/82/38/562758238.db2.gz MXIIHMSOOAMJIX-FCNAQJEUSA-N 0 0 779.885 0.534 1 30 KCEFRN CCCCCCCCCC[C@H](C)C(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000095545775 562758229 /nfs/dbraw/zinc/75/82/29/562758229.db2.gz MXIIHMSOOAMJIX-MCAMNENQSA-N 0 0 779.885 0.534 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095546379 562758468 /nfs/dbraw/zinc/75/84/68/562758468.db2.gz WFXIHVKLIQCQRK-GPSPAGGESA-N 0 0 732.692 0.124 1 30 KCEFRN 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)NO)C(C)C)cc1 ZINC000095551599 562760318 /nfs/dbraw/zinc/76/03/18/562760318.db2.gz HBDUXNUNXGZOCK-VLIRCAPWSA-N 0 0 829.898 0.603 1 30 KCEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(Cl)c3)CS[C@H]12)c1csc(N)n1 ZINC000095552632 562760730 /nfs/dbraw/zinc/76/07/30/562760730.db2.gz KXCLITYOLGVYRW-SBGRAJFYSA-O 0 0 509.977 0.456 1 30 KCEFRN NC(=NC(=O)CCCCCCCCC(=O)N=C(N)NCCCc1nnc[nH]1)NCCCc1nnc[nH]1 ZINC000095552806 562760763 /nfs/dbraw/zinc/76/07/63/562760763.db2.gz JYLFZMKHEGGCES-UHFFFAOYSA-N 0 0 502.628 0.471 1 30 KCEFRN COc1cccc(/C=N/NC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1 ZINC000095580859 562772003 /nfs/dbraw/zinc/77/20/03/562772003.db2.gz ZLVJCFYAHUARPE-VPZXNGBOSA-N 0 0 539.563 0.576 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(F)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095581139 562772085 /nfs/dbraw/zinc/77/20/85/562772085.db2.gz CQAMBDHCJLFOGC-SNOOQVIDSA-N 0 0 527.527 0.707 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095581560 562772219 /nfs/dbraw/zinc/77/22/19/562772219.db2.gz JMEWSXDISMHTCL-ZWLIRRLXSA-N 0 0 554.534 0.476 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095582149 562772422 /nfs/dbraw/zinc/77/24/22/562772422.db2.gz YHGCPCYWAKCUMX-ZWLIRRLXSA-N 0 0 554.534 0.476 1 30 KCEFRN CCOc1cc(/C=N/NC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1O ZINC000095582289 562772473 /nfs/dbraw/zinc/77/24/73/562772473.db2.gz IYLOHJCBQVYFAR-FUGISHLOSA-N 0 0 569.589 0.672 1 30 KCEFRN COc1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1O ZINC000095582359 562772536 /nfs/dbraw/zinc/77/25/36/562772536.db2.gz NWDCMKLCYRIINZ-JAEZBXANSA-N 0 0 555.562 0.282 1 30 KCEFRN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000095583270 562772885 /nfs/dbraw/zinc/77/28/85/562772885.db2.gz BZKOMDWHRRVIDX-DFZCOPKLSA-N 0 0 743.822 0.686 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095583396 562772911 /nfs/dbraw/zinc/77/29/11/562772911.db2.gz GHLVWJGCSHTMCT-VPZXNGBOSA-N 0 0 523.564 0.876 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(N(C)C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095583399 562772936 /nfs/dbraw/zinc/77/29/36/562772936.db2.gz DGOPUONROFXGQB-OPAZEZRRSA-N 0 0 552.606 0.634 1 30 KCEFRN COc1cc(/C=N/NC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1O ZINC000095584381 562773256 /nfs/dbraw/zinc/77/32/56/562773256.db2.gz KLWVHTKPTIOVKK-JAEZBXANSA-N 0 0 555.562 0.282 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095585117 562773465 /nfs/dbraw/zinc/77/34/65/562773465.db2.gz CBRPEQGYHSFDBT-ZWLIRRLXSA-N 0 0 525.536 0.273 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@H](O)[C@@H]2O ZINC000095593002 562776110 /nfs/dbraw/zinc/77/61/10/562776110.db2.gz TUCCRVXYEZZAAX-VOVYKUEJSA-N 0 0 562.568 0.522 1 30 KCEFRN Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)CCC(N)=O)C(C)C)no1 ZINC000095597356 562777194 /nfs/dbraw/zinc/77/71/94/562777194.db2.gz QAZVXFDIRFBZIA-BOSXTWCSSA-N 0 0 519.603 0.047 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](C#N)CCC(N)=O ZINC000095598444 562777455 /nfs/dbraw/zinc/77/74/55/562777455.db2.gz GHHFOSAEMGSHLQ-DWRORGKVSA-N 0 0 510.636 0.845 1 30 KCEFRN C=C1C(=O)C2=C(C([O-])=C1[NH+]=C1C=CC(=Nc3c(C)c(O)c4c(c3O)[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 562781911 /nfs/dbraw/zinc/78/19/11/562781911.db2.gz LYZYRIQBPULMMX-LUROVMKNSA-N 0 0 742.746 0.145 1 30 KCEFRN C=C1C(=O)C2=C(C([O-])=C1[NH+]=C1C=CC(=Nc3c(C)c(O)c4c(c3O)[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 562781938 /nfs/dbraw/zinc/78/19/38/562781938.db2.gz LYZYRIQBPULMMX-CSXXHBCWSA-N 0 0 742.746 0.145 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095608748 562783689 /nfs/dbraw/zinc/78/36/89/562783689.db2.gz QFXJBJPEYXTAPR-DTXPUJKBSA-N 0 0 748.850 0.206 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095608772 562783696 /nfs/dbraw/zinc/78/36/96/562783696.db2.gz MQDDTALXSBQTQP-DTXPUJKBSA-N 0 0 754.898 0.933 1 30 in-vitro KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095611887 562785109 /nfs/dbraw/zinc/78/51/09/562785109.db2.gz YIJIVLJRFZJKEV-CHQNGUEUSA-N 0 0 767.941 0.848 1 30 KCEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095611890 562785111 /nfs/dbraw/zinc/78/51/11/562785111.db2.gz PVHMTQKFPXCDJQ-ORYMTKCHSA-N 0 0 756.914 0.725 1 30 KCEFRN CO[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095613094 562786077 /nfs/dbraw/zinc/78/60/77/562786077.db2.gz PFTYEQWDSBMMNY-KFWBEGBISA-N 0 0 752.851 0.684 1 30 KCEFRN CC[C@](O)(CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O)C(C)C ZINC000095617382 562787979 /nfs/dbraw/zinc/78/79/79/562787979.db2.gz YYFUPACSPMCQHM-IAXDHZOFSA-N 0 0 536.618 0.875 1 30 KCEFRN COC(=O)C1=C2CC[C@](C)(O)[C@@H]2[C@@H](O[C@H]2O[C@H](CCC(=O)/C=C\c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)O[C@H]1OC ZINC000095909880 291660105 /nfs/dbraw/zinc/66/01/05/291660105.db2.gz PWYKMNGUUHMIDW-CXRHIRHZSA-N 0 0 564.584 0.538 1 30 biogenic,in-vitro KCEFRN C=C1[C@H]2[C@H](O)[C@@H]3CC(=O)[C@]4(C)OC[C@@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000095910321 291645309 /nfs/dbraw/zinc/64/53/09/291645309.db2.gz HOVZKJLKUYBNDD-GAOWFJKPSA-N 0 0 524.563 0.215 1 30 biogenic,in-vitro KCEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@H]4[C@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@]45O[C@]31[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5 ZINC000095911347 291675971 /nfs/dbraw/zinc/67/59/71/291675971.db2.gz VSLWNSSUMFSGFF-YUAXSZOUSA-N 0 0 526.538 0.768 1 30 biogenic,in-vitro KCEFRN C=C[C@@H]1[C@H](C[C@H]2CC(=O)C[C@H](CC(=O)CCc3ccc(O)cc3)O2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095911933 565180589 /nfs/dbraw/zinc/18/05/89/565180589.db2.gz BAKYVUHOODEWGV-LQIRLRFUSA-N 0 0 620.648 0.439 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1C[C@@]2(O)[C@@H](O)[C@@H]3[C@@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000095912007 291649334 /nfs/dbraw/zinc/64/93/34/291649334.db2.gz RTFPYAARTAHRRN-HIRGMTDPSA-N 0 0 568.616 0.721 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(=O)CO)C(=C1C)C2(C)C ZINC000095912008 291649344 /nfs/dbraw/zinc/64/93/44/291649344.db2.gz LMGVSEPJIRJADE-ODKOIPMMSA-N 0 0 668.689 0.835 1 30 biogenic,in-vitro KCEFRN C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3C(=C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12 ZINC000095912511 562790331 /nfs/dbraw/zinc/79/03/31/562790331.db2.gz GJWZSERDLUJEOD-CLPOWKOCSA-N 0 0 558.580 0.282 1 30 KCEFRN C[C@H]1C(=O)[C@]2(C)CC[C@@]34C[C@@]56OC(=O)C[C@@H]5OC(C)(C)[C@H]6C[C@H]5O[C@]53C(=O)[C@@]3(O4)O[C@@H]4[C@@H](OC(=O)[C@@]4(C)O)[C@H]1[C@H]23 ZINC000095912716 560055018 /nfs/dbraw/zinc/05/50/18/560055018.db2.gz TXFGICJZTBPBLR-FJQLQMLWSA-N 0 0 558.580 0.758 1 30 biogenic,in-vitro KCEFRN C=C(C)[C@@]12C[C@H](O)C(C)=C1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H]3[C@@H]2OC[C@]3(O)[C@@H](O)C[C@@H]1OC(C)=O ZINC000095918913 291645246 /nfs/dbraw/zinc/64/52/46/291645246.db2.gz RSWCYHDFTDNYAE-XSXURKTLSA-N 0 0 508.564 0.956 1 30 biogenic,in-vitro KCEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)OC(C)=O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@H](O)C[C@@H]1O ZINC000095919002 560054841 /nfs/dbraw/zinc/05/48/41/560054841.db2.gz SPZNJROAHQUYLY-ICGYVOCMSA-N 0 0 510.580 0.938 1 30 biogenic,in-vitro KCEFRN C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000095919467 291645248 /nfs/dbraw/zinc/64/52/48/291645248.db2.gz KXQIRSPCAUQOEP-PAKRKXCCSA-N 0 0 542.581 0.954 1 30 biogenic,in-vitro KCEFRN C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000095919468 291645252 /nfs/dbraw/zinc/64/52/52/291645252.db2.gz KXQIRSPCAUQOEP-RZTFHPJPSA-N 0 0 542.581 0.954 1 30 biogenic,in-vitro KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)nc3)NC(=O)NC1=O)C2 ZINC000096173592 562791453 /nfs/dbraw/zinc/79/14/53/562791453.db2.gz RCABBFQFVTXYOF-HHHXNRCGSA-N 0 0 527.541 0.540 1 30 KCEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)[C@]3(CC4)NC(=O)NC3=O)NC(=O)NC1=O)C2 ZINC000096173600 562791460 /nfs/dbraw/zinc/79/14/60/562791460.db2.gz KKMDEELQLJYHQZ-FTJBHMTQSA-N 0 0 517.473 0.401 1 30 KCEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)[C@@]3(CC4)NC(=O)NC3=O)NC(=O)NC1=O)C2 ZINC000096173601 562791476 /nfs/dbraw/zinc/79/14/76/562791476.db2.gz KKMDEELQLJYHQZ-CLJLJLNGSA-N 0 0 517.473 0.401 1 30 KCEFRN CCN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)C2)CC1 ZINC000096173618 562791430 /nfs/dbraw/zinc/79/14/30/562791430.db2.gz PMXSSNJPHGKQIW-JIYROHSKSA-N 0 0 598.660 0.798 1 30 KCEFRN CCN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)C2)CC1 ZINC000096173619 562791439 /nfs/dbraw/zinc/79/14/39/562791439.db2.gz PMXSSNJPHGKQIW-JPQMRUPTSA-N 0 0 598.660 0.798 1 30 KCEFRN CCN1CCN(C(=O)[C@@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1 ZINC000096173621 562791481 /nfs/dbraw/zinc/79/14/81/562791481.db2.gz HEFRSJYQVAKNAZ-XYFQYJLHSA-N 0 0 598.660 0.940 1 30 KCEFRN CCN1CCN(C(=O)[C@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1 ZINC000096173622 562791456 /nfs/dbraw/zinc/79/14/56/562791456.db2.gz HEFRSJYQVAKNAZ-HVIPQOSHSA-N 0 0 598.660 0.940 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@H]4C(=O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2 ZINC000096173629 562791473 /nfs/dbraw/zinc/79/14/73/562791473.db2.gz GLMVHKDHYPQGMA-VVFBEHOQSA-N 0 0 584.633 0.550 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@@H]4C(=O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2 ZINC000096173630 562791478 /nfs/dbraw/zinc/79/14/78/562791478.db2.gz GLMVHKDHYPQGMA-OOWIMERYSA-N 0 0 584.633 0.550 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CCN(C)CC4)ccc3OC)NC(=O)NC1=O)C2 ZINC000096173636 562791513 /nfs/dbraw/zinc/79/15/13/562791513.db2.gz LSNWVSIFUCSPGI-HHHXNRCGSA-N 0 0 532.557 0.072 1 30 KCEFRN CCN1CCN(C(=O)c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1 ZINC000096173637 562791501 /nfs/dbraw/zinc/79/15/01/562791501.db2.gz HTRUIAPEJOFNMQ-MUUNZHRXSA-N 0 0 546.584 0.462 1 30 KCEFRN CCN1CCN(C(=O)[C@H]2CCC(=O)N2c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1 ZINC000096173644 562791527 /nfs/dbraw/zinc/79/15/27/562791527.db2.gz RKRZFMWPVKNRPF-GPNASLBKSA-N 0 0 629.674 0.344 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C[C@]4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2 ZINC000096173802 562791507 /nfs/dbraw/zinc/79/15/07/562791507.db2.gz RPIXUTROJMVGDZ-IZZNHLLZSA-N 0 0 501.499 0.422 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C[C@@]4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2 ZINC000096173803 562791537 /nfs/dbraw/zinc/79/15/37/562791537.db2.gz RPIXUTROJMVGDZ-CLJLJLNGSA-N 0 0 501.499 0.422 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC[C@]43NC(=O)NC3=O)NC(=O)NC1=O)C2 ZINC000096173824 562791547 /nfs/dbraw/zinc/79/15/47/562791547.db2.gz OFTHGWAFADRYEA-SXOMAYOGSA-N 0 0 513.510 0.652 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC[C@@]43NC(=O)NC3=O)NC(=O)NC1=O)C2 ZINC000096173825 562791516 /nfs/dbraw/zinc/79/15/16/562791516.db2.gz OFTHGWAFADRYEA-KAYWLYCHSA-N 0 0 513.510 0.652 1 30 KCEFRN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCNC(=O)CC[C@@H](C=O)NC1=O ZINC000096272407 562794124 /nfs/dbraw/zinc/79/41/24/562794124.db2.gz WWUVWAHYMWQCIM-PMVMPFDFSA-N 0 0 555.636 0.630 1 30 KCEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H]([C@H](O)C=C5CC=CC(=O)[C@@]54C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5 ZINC000096273223 562794463 /nfs/dbraw/zinc/79/44/63/562794463.db2.gz NYNVPVLQKXUEJM-UFSBYNRMSA-N 0 0 526.538 0.528 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC=O)N1[C@@H](C#N)[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H]([C@@H]1C2)N3C ZINC000096900342 562796856 /nfs/dbraw/zinc/79/68/56/562796856.db2.gz HRSKFRSDTSJCFV-SOADLSRISA-N 0 0 521.526 0.318 1 30 KCEFRN C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000096900421 562796883 /nfs/dbraw/zinc/79/68/83/562796883.db2.gz HULMNSIAKWANQO-BEVHFQMKSA-N 0 0 550.645 0.750 1 30 KCEFRN CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]1O[C@H]1CC[C@]2(C=O)[C@H]3C[C@@H](O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000096901090 562797047 /nfs/dbraw/zinc/79/70/47/562797047.db2.gz WUAYGHQTMPWDRU-VPRBOWIESA-N 0 0 580.671 0.375 1 30 KCEFRN C[C@H](CCCC[C@@H]1CO1)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O)C[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O ZINC000096902258 562797337 /nfs/dbraw/zinc/79/73/37/562797337.db2.gz FMKWBFVFELQAMG-KXBXVDNUSA-N 0 0 534.643 0.969 1 30 KCEFRN C[C@H](CCCC[C@H]1CO1)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O)C[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O ZINC000096902259 562797318 /nfs/dbraw/zinc/79/73/18/562797318.db2.gz FMKWBFVFELQAMG-LIQZQWJXSA-N 0 0 534.643 0.969 1 30 KCEFRN CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000096902615 562797558 /nfs/dbraw/zinc/79/75/58/562797558.db2.gz YIBIHXPXOGRUPY-KQWWLPFYSA-N 0 0 647.774 0.045 1 30 KCEFRN CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C)N(C)C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] ZINC000096902710 562797590 /nfs/dbraw/zinc/79/75/90/562797590.db2.gz KCROPDHSQYTPQE-MEJRXMRQSA-N 0 0 661.801 0.388 1 30 KCEFRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000096903529 562797947 /nfs/dbraw/zinc/79/79/47/562797947.db2.gz NXCIXUFRIWJEEC-KQERWQABSA-N 0 0 548.629 0.973 1 30 KCEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(C)=O)N1[C@@H](C#N)[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H]([C@@H]1C2)N3C ZINC000096903755 562798031 /nfs/dbraw/zinc/79/80/31/562798031.db2.gz NLVLCGZLXXPBHW-SHUHUVMISA-N 0 0 535.553 0.708 1 30 KCEFRN CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 ZINC000096903824 562798048 /nfs/dbraw/zinc/79/80/48/562798048.db2.gz VKBDXZRKAYVFOV-KIBPUUONSA-N 0 0 606.665 0.515 1 30 KCEFRN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@@H]1C(C)=C(OC(=O)C[C@@H](C)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000096904453 562798374 /nfs/dbraw/zinc/79/83/74/562798374.db2.gz DRHBGHWWZZPDNF-GNOQUODYSA-N 0 0 576.517 0.574 1 30 KCEFRN C=C1C[C@@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000096904484 562798354 /nfs/dbraw/zinc/79/83/54/562798354.db2.gz AAABMNXUOFPYQK-FJRLJLDZSA-N 0 0 517.616 0.712 1 30 KCEFRN C=C1C[C@@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@H]2O[C@H](C[C@H](O)COC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000096904527 562798389 /nfs/dbraw/zinc/79/83/89/562798389.db2.gz MKPJCIPUEDARJC-FJRLJLDZSA-N 0 0 517.616 0.712 1 30 KCEFRN C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@H]3[C@H](O)C=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C ZINC000096904561 562798396 /nfs/dbraw/zinc/79/83/96/562798396.db2.gz QFAOFAWTSOFSQA-VRUBCHAASA-N 0 0 528.554 0.510 1 30 KCEFRN C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@@H]3[C@H](O)C=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C ZINC000096904564 562798403 /nfs/dbraw/zinc/79/84/03/562798403.db2.gz QFAOFAWTSOFSQA-HBYZORRTSA-N 0 0 528.554 0.510 1 30 KCEFRN C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@H]1[C@@H]3[C@H](O)C=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C ZINC000096904566 562798400 /nfs/dbraw/zinc/79/84/00/562798400.db2.gz QFAOFAWTSOFSQA-AWKLENIYSA-N 0 0 528.554 0.510 1 30 KCEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@]45O[C@]31[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5 ZINC000096904616 562798435 /nfs/dbraw/zinc/79/84/35/562798435.db2.gz VSLWNSSUMFSGFF-HOMYWRETSA-N 0 0 526.538 0.768 1 30 KCEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@]45O[C@]31[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5 ZINC000096904617 562798420 /nfs/dbraw/zinc/79/84/20/562798420.db2.gz VSLWNSSUMFSGFF-AHLHQUILSA-N 0 0 526.538 0.768 1 30 KCEFRN CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CCC4=C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 ZINC000096905618 562798600 /nfs/dbraw/zinc/79/86/00/562798600.db2.gz JTVAVGRVPCYJKO-KKCVIFLDSA-N 0 0 618.676 0.707 1 30 KCEFRN C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000096906189 562798732 /nfs/dbraw/zinc/79/87/32/562798732.db2.gz KXQIRSPCAUQOEP-ZPMPWWEHSA-N 0 0 542.581 0.954 1 30 KCEFRN C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000096914630 562800834 /nfs/dbraw/zinc/80/08/34/562800834.db2.gz HULMNSIAKWANQO-IXYDBRDCSA-N 0 0 550.645 0.750 1 30 KCEFRN C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000096914637 562800836 /nfs/dbraw/zinc/80/08/36/562800836.db2.gz ZZECMXKPIDHLJI-WIZGEALKSA-N 0 0 550.645 0.606 1 30 KCEFRN C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000096914639 562800831 /nfs/dbraw/zinc/80/08/31/562800831.db2.gz ZZECMXKPIDHLJI-IFEMWZBOSA-N 0 0 550.645 0.606 1 30 KCEFRN C[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O1 ZINC000096914644 562800841 /nfs/dbraw/zinc/80/08/41/562800841.db2.gz XAWYAZSPAYVPBC-UJBLMFSHSA-N 0 0 550.645 0.750 1 30 KCEFRN CC(=O)O[C@H]1[C@@H]2[C@H]([C@H](C)[C@@H]3O[C@@]34OC(=O)[C@@](C)(O)[C@]24C)[C@]2(C)[C@@H]1[C@@H]1[C@@H](O)C(=O)[C@H]3C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]3(C)[C@H]1[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000096914864 562800892 /nfs/dbraw/zinc/80/08/92/562800892.db2.gz HLIUEBSDHRWUNM-OYWXYWJYSA-N 0 0 718.749 0.624 1 30 KCEFRN CC(=O)O[C@H]1[C@H]2O[C@H]2C[C@@H]2C(=O)[C@H](O)[C@H]3[C@@H]4[C@H]5OC(=O)[C@@](C)(O)[C@@]6(C)C(=O)C[C@@H](C)[C@@H]([C@@H]56)[C@@]4(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@]12C ZINC000096914866 562800877 /nfs/dbraw/zinc/80/08/77/562800877.db2.gz VLELGFUYHKFWTF-IGNYNNRBSA-N 0 0 660.713 0.925 1 30 KCEFRN COc1cc(OC(C)=O)c2c(c1)C(=O)C1=C(C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O ZINC000096922477 562801819 /nfs/dbraw/zinc/80/18/19/562801819.db2.gz BBNIRZPZESGMEK-KEZOAJOQSA-N 0 0 504.444 0.856 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(=N)NC#N ZINC000098084045 562805589 /nfs/dbraw/zinc/80/55/89/562805589.db2.gz RVSUIHKVQAZZGT-NHCUHLMSSA-N 0 0 590.645 0.769 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(=N)NC#N ZINC000098084046 562805602 /nfs/dbraw/zinc/80/56/02/562805602.db2.gz RVSUIHKVQAZZGT-OYRHEFFESA-N 0 0 590.645 0.769 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(=N)NC#N ZINC000098084047 562805585 /nfs/dbraw/zinc/80/55/85/562805585.db2.gz RVSUIHKVQAZZGT-SFTDATJTSA-N 0 0 590.645 0.769 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@@H]4CO4)cn3C)cn2C)cc1C(=O)NCC/C(N)=N/O ZINC000098084048 562805587 /nfs/dbraw/zinc/80/55/87/562805587.db2.gz LZQBBXCGOIBGFR-WOJBJXKFSA-N 0 0 581.634 0.677 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cc1C(=O)NCC/C(N)=N/O ZINC000098084049 562805608 /nfs/dbraw/zinc/80/56/08/562805608.db2.gz LZQBBXCGOIBGFR-BGYRXZFFSA-N 0 0 581.634 0.677 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cc1C(=O)NCC/C(N)=N/O ZINC000098084050 562805578 /nfs/dbraw/zinc/80/55/78/562805578.db2.gz LZQBBXCGOIBGFR-PMACEKPBSA-N 0 0 581.634 0.677 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(N)=O ZINC000098084051 562805592 /nfs/dbraw/zinc/80/55/92/562805592.db2.gz OLWYJZSFPCLKDD-WOJBJXKFSA-N 0 0 566.619 0.416 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(N)=O ZINC000098084052 562805611 /nfs/dbraw/zinc/80/56/11/562805611.db2.gz OLWYJZSFPCLKDD-BGYRXZFFSA-N 0 0 566.619 0.416 1 30 KCEFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cc1C(=O)NCCC(N)=O ZINC000098084053 562805593 /nfs/dbraw/zinc/80/55/93/562805593.db2.gz OLWYJZSFPCLKDD-PMACEKPBSA-N 0 0 566.619 0.416 1 30 KCEFRN C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)C2C(=O)N3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]21 ZINC000100751921 562807311 /nfs/dbraw/zinc/80/73/11/562807311.db2.gz OEZCKGRJVNYSLG-NVNQLFJPSA-N 0 0 514.531 0.358 1 30 KCEFRN C=C1C(=O)O[C@H]2C[C@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@H]3[C@@H](O)C=C3CC=CC(=O)[C@]31C)C(=O)O[C@@]24C ZINC000100777262 574418713 /nfs/dbraw/zinc/41/87/13/574418713.db2.gz VELDODQHYQSJOF-FSKHFCASSA-N 0 0 526.538 0.430 1 30 endogenous,in-man KCEFRN C=C1C(=O)O[C@H]2C[C@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]14[C@]2(C)OC(=O)[C@@]4(O)CC[C@@H]1[C@H]3[C@@H](O)C=C2CC=CC(=O)[C@]21C ZINC000100777263 574418705 /nfs/dbraw/zinc/41/87/05/574418705.db2.gz VELDODQHYQSJOF-UNAVDANZSA-N 0 0 526.538 0.430 1 30 endogenous,in-man KCEFRN C=C1C(=O)O[C@H]2C[C@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@]4(O)CC[C@@H]1[C@H]3[C@@H](O)C=C2CC=CC(=O)[C@]21C ZINC000100777266 571823770 /nfs/dbraw/zinc/82/37/70/571823770.db2.gz VELDODQHYQSJOF-PAKRMULNSA-N 0 0 526.538 0.430 1 30 endogenous,in-man KCEFRN C=C1C(=O)O[C@H]2C[C@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]14[C@]2(C)OC(=O)[C@]4(O)CC[C@@H]1[C@H]3[C@@H](O)C=C2CC=CC(=O)[C@]21C ZINC000100777267 571823752 /nfs/dbraw/zinc/82/37/52/571823752.db2.gz VELDODQHYQSJOF-XHSXKDKCSA-N 0 0 526.538 0.430 1 30 endogenous,in-man KCEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@@]46C)[C@@]45O[C@]31[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777382 574418726 /nfs/dbraw/zinc/41/87/26/574418726.db2.gz VSLWNSSUMFSGFF-UKOFVXDISA-N 0 0 526.538 0.768 1 30 endogenous,in-man KCEFRN C[C@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@@]46C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777388 571824126 /nfs/dbraw/zinc/82/41/26/571824126.db2.gz VSLWNSSUMFSGFF-JCIHTOPZSA-N 0 0 526.538 0.768 1 30 endogenous,in-man KCEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@@]45C)[C@@]45O[C@]31[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777391 574418731 /nfs/dbraw/zinc/41/87/31/574418731.db2.gz YNEPXUIPALKHAU-YOSIBKGYSA-N 0 0 562.999 0.969 1 30 endogenous,in-man KCEFRN C[C@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777392 574418733 /nfs/dbraw/zinc/41/87/33/574418733.db2.gz YNEPXUIPALKHAU-XTZGBLDASA-N 0 0 562.999 0.969 1 30 endogenous,in-man KCEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777394 574418732 /nfs/dbraw/zinc/41/87/32/574418732.db2.gz YNEPXUIPALKHAU-WIGBPZLYSA-N 0 0 562.999 0.969 1 30 endogenous,in-man KCEFRN C[C@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777396 574418728 /nfs/dbraw/zinc/41/87/28/574418728.db2.gz YNEPXUIPALKHAU-CAMZLPRKSA-N 0 0 562.999 0.969 1 30 endogenous,in-man KCEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)C5=CC=CC(=O)[C@]54C)[C@@]45O[C@]31[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777463 571824149 /nfs/dbraw/zinc/82/41/49/571824149.db2.gz CGVBSJOSWAZUIF-DPEBIBFVSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN C[C@@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)C5=CC=CC(=O)[C@]54C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777465 574418743 /nfs/dbraw/zinc/41/87/43/574418743.db2.gz CGVBSJOSWAZUIF-JVIPQNISSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN C[C@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H](C[C@@H](O)C5=CC=CC(=O)[C@]54C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100777466 574418738 /nfs/dbraw/zinc/41/87/38/574418738.db2.gz CGVBSJOSWAZUIF-CQDKYLSZSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@@]3(C)[C@@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@]23[C@H]14 ZINC000100781386 574418902 /nfs/dbraw/zinc/41/89/02/574418902.db2.gz FXMIXHYJCNZLFE-PISZYBKRSA-N 0 0 536.574 0.215 1 30 endogenous,in-man KCEFRN CC[C@](C)(OC(C)=O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@@]3(C)[C@@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@]23[C@H]14 ZINC000100781388 574418906 /nfs/dbraw/zinc/41/89/06/574418906.db2.gz FXMIXHYJCNZLFE-DSFWVTSSSA-N 0 0 536.574 0.215 1 30 endogenous,in-man KCEFRN CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@@]3(C)[C@@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@]23[C@H]14 ZINC000100781391 574418905 /nfs/dbraw/zinc/41/89/05/574418905.db2.gz FXMIXHYJCNZLFE-IQIRDWCOSA-N 0 0 536.574 0.215 1 30 endogenous,in-man KCEFRN CC[C@](C)(OC(C)=O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@@]3(C)[C@@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@]23[C@H]14 ZINC000100781394 574418904 /nfs/dbraw/zinc/41/89/04/574418904.db2.gz FXMIXHYJCNZLFE-JABLOXRWSA-N 0 0 536.574 0.215 1 30 endogenous,in-man KCEFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H]([C@@H](O)C=C5CC=CC(=O)[C@]54C)[C@@]45O[C@]31[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100782935 571838821 /nfs/dbraw/zinc/83/88/21/571838821.db2.gz NYNVPVLQKXUEJM-BUKVCDNFSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN C[C@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H]([C@@H](O)C=C5CC=CC(=O)[C@]54C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100782938 571838814 /nfs/dbraw/zinc/83/88/14/571838814.db2.gz NYNVPVLQKXUEJM-OBSJAXIRSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN C[C@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H]([C@@H](O)C=C5CC=CC(=O)[C@]54C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100782941 571838743 /nfs/dbraw/zinc/83/87/43/571838743.db2.gz NYNVPVLQKXUEJM-FSXRNXIRSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN C[C@@]12OC(=O)[C@@H]3CC[C@@H]4[C@@](O)(C=C[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45OC[C@@H]6C(=O)O[C@@H]1C[C@@]6(C)[C@@H]4[C@]32OC5=O ZINC000100783270 571839500 /nfs/dbraw/zinc/83/95/00/571839500.db2.gz WKKNNSSKEXVLKY-OMNUKLIBSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN C[C@]12OC(=O)[C@@H]3CC[C@@H]4[C@@](O)(C=C[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45OC[C@@H]6C(=O)O[C@@H]1C[C@@]6(C)[C@@H]4[C@]32OC5=O ZINC000100783274 571839501 /nfs/dbraw/zinc/83/95/01/571839501.db2.gz WKKNNSSKEXVLKY-NBHAFDGSSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN C[C@@]12OC(=O)[C@H]3CC[C@@H]4[C@@](O)(C=C[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45OC[C@@H]6C(=O)O[C@@H]1C[C@@]6(C)[C@@H]4[C@]32OC5=O ZINC000100783277 571839497 /nfs/dbraw/zinc/83/94/97/571839497.db2.gz WKKNNSSKEXVLKY-UKEPOCKGSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN C[C@]12OC(=O)[C@H]3CC[C@@H]4[C@@](O)(C=C[C@@]5(O)CC=CC(=O)[C@@]45C)[C@@]45OC[C@@H]6C(=O)O[C@@H]1C[C@@]6(C)[C@@H]4[C@]32OC5=O ZINC000100783281 571839486 /nfs/dbraw/zinc/83/94/86/571839486.db2.gz WKKNNSSKEXVLKY-HNSSNISRSA-N 0 0 526.538 0.528 1 30 endogenous,in-man KCEFRN COC1=C[C@H](C)[C@H]2C[C@H]3O[C@H](OC)C[C@@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]([C@]2(C)C1=O)[C@@]34C ZINC000100783445 571839920 /nfs/dbraw/zinc/83/99/20/571839920.db2.gz HVJMGXBLFUQCGE-GPSDSRGGSA-N 0 0 568.660 0.881 1 30 endogenous,in-man KCEFRN COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]([C@]2(C)C1=O)[C@@]34C ZINC000100783448 571839898 /nfs/dbraw/zinc/83/98/98/571839898.db2.gz HVJMGXBLFUQCGE-GVZFWGNESA-N 0 0 568.660 0.881 1 30 endogenous,in-man KCEFRN COC1=C[C@H](C)[C@H]2C[C@H]3O[C@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]([C@]2(C)C1=O)[C@@]34C ZINC000100783450 571839892 /nfs/dbraw/zinc/83/98/92/571839892.db2.gz HVJMGXBLFUQCGE-HMXGEONRSA-N 0 0 568.660 0.881 1 30 endogenous,in-man KCEFRN COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]([C@]2(C)C1=O)[C@@]34C ZINC000100783453 571839954 /nfs/dbraw/zinc/83/99/54/571839954.db2.gz HVJMGXBLFUQCGE-WUQAXYPQSA-N 0 0 568.660 0.881 1 30 endogenous,in-man KCEFRN CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000100786016 562807907 /nfs/dbraw/zinc/80/79/07/562807907.db2.gz ZLXLTUCXNOYTGM-PFJZLKBLSA-N 0 0 619.675 0.758 1 30 KCEFRN CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000100786019 562807922 /nfs/dbraw/zinc/80/79/22/562807922.db2.gz ZLXLTUCXNOYTGM-HDTGOLNFSA-N 0 0 619.675 0.758 1 30 KCEFRN CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000100786020 562807892 /nfs/dbraw/zinc/80/78/92/562807892.db2.gz ZLXLTUCXNOYTGM-MKJHNGLVSA-N 0 0 619.675 0.758 1 30 KCEFRN CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000100786025 562807881 /nfs/dbraw/zinc/80/78/81/562807881.db2.gz ZLXLTUCXNOYTGM-XAGJCVETSA-N 0 0 619.675 0.758 1 30 KCEFRN C[NH2+][C@@H](CC(C)C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100869171 562808316 /nfs/dbraw/zinc/80/83/16/562808316.db2.gz JCENMFMOLVWKDA-KWRUVWDXSA-N 0 0 586.642 0.225 1 30 KCEFRN C[NH2+][C@@H](CC(C)C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000100869173 562808293 /nfs/dbraw/zinc/80/82/93/562808293.db2.gz JCENMFMOLVWKDA-YKYRTDJRSA-N 0 0 586.642 0.225 1 30 KCEFRN C[NH2+][C@@H](CC(C)C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100869175 562808300 /nfs/dbraw/zinc/80/83/00/562808300.db2.gz JCENMFMOLVWKDA-KVFKLKFLSA-N 0 0 586.642 0.225 1 30 KCEFRN C[NH2+][C@@H](CC(C)C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000100869179 562808287 /nfs/dbraw/zinc/80/82/87/562808287.db2.gz JCENMFMOLVWKDA-LUWKHSGISA-N 0 0 586.642 0.225 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000100870441 562808347 /nfs/dbraw/zinc/80/83/47/562808347.db2.gz FWTOJSHBAMMRNB-XSQHTUQGSA-N 0 0 606.632 0.161 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000100870442 562808345 /nfs/dbraw/zinc/80/83/45/562808345.db2.gz FWTOJSHBAMMRNB-MFOLJUHTSA-N 0 0 606.632 0.161 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000100870443 562808329 /nfs/dbraw/zinc/80/83/29/562808329.db2.gz FWTOJSHBAMMRNB-CGENGIGSSA-N 0 0 606.632 0.161 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000100870444 562808343 /nfs/dbraw/zinc/80/83/43/562808343.db2.gz FWTOJSHBAMMRNB-NJHVZBQSSA-N 0 0 606.632 0.161 1 30 KCEFRN CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000100872181 562808335 /nfs/dbraw/zinc/80/83/35/562808335.db2.gz KQXIDVZYCZECCN-NRXVWMHRSA-N 0 0 542.589 0.433 1 30 KCEFRN CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2 ZINC000100872183 562808344 /nfs/dbraw/zinc/80/83/44/562808344.db2.gz KQXIDVZYCZECCN-KILHQRHRSA-N 0 0 542.589 0.433 1 30 KCEFRN CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2 ZINC000100872184 562808349 /nfs/dbraw/zinc/80/83/49/562808349.db2.gz KQXIDVZYCZECCN-FYNPJYHSSA-N 0 0 542.589 0.433 1 30 KCEFRN CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2 ZINC000100872186 562808346 /nfs/dbraw/zinc/80/83/46/562808346.db2.gz KQXIDVZYCZECCN-FZPTWAKUSA-N 0 0 542.589 0.433 1 30 KCEFRN CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC[C@H](O)CO)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000100896423 562808484 /nfs/dbraw/zinc/80/84/84/562808484.db2.gz BDPJPPWISVHITL-KHDSOVHCSA-N 0 0 619.712 0.705 1 30 KCEFRN CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC[C@@H](O)CO)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000100896427 562808494 /nfs/dbraw/zinc/80/84/94/562808494.db2.gz BDPJPPWISVHITL-WCEICKIMSA-N 0 0 619.712 0.705 1 30 KCEFRN C=CCOC(=O)NC[C@@H](N)C(=O)[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1 ZINC000100911678 562808532 /nfs/dbraw/zinc/80/85/32/562808532.db2.gz AWGBBPLIXSJJSK-WIYYLYMNSA-N 0 0 564.573 0.297 1 30 KCEFRN C=CCOC(=O)NC[C@H](N)C(=O)[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1 ZINC000100911686 562808529 /nfs/dbraw/zinc/80/85/29/562808529.db2.gz AWGBBPLIXSJJSK-GHTZIAJQSA-N 0 0 564.573 0.297 1 30 KCEFRN CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101033455 562808723 /nfs/dbraw/zinc/80/87/23/562808723.db2.gz CXGBKGIROPIGRV-WOTXACPJSA-N 0 0 585.658 0.467 1 30 KCEFRN CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101033456 562808744 /nfs/dbraw/zinc/80/87/44/562808744.db2.gz CXGBKGIROPIGRV-UAGKTBOXSA-N 0 0 585.658 0.467 1 30 KCEFRN CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101033458 562808734 /nfs/dbraw/zinc/80/87/34/562808734.db2.gz CXGBKGIROPIGRV-OKYWTRNGSA-N 0 0 585.658 0.467 1 30 KCEFRN CN(C)c1cc(NC(=O)CCC[NH+](C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101033462 562808755 /nfs/dbraw/zinc/80/87/55/562808755.db2.gz CXGBKGIROPIGRV-AXFQPOKPSA-N 0 0 585.658 0.467 1 30 KCEFRN CCCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000101194771 562809941 /nfs/dbraw/zinc/80/99/41/562809941.db2.gz IZXNXXVPIUYJOZ-WOTXACPJSA-N 0 0 585.658 0.515 1 30 KCEFRN CCCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2 ZINC000101194774 562809943 /nfs/dbraw/zinc/80/99/43/562809943.db2.gz IZXNXXVPIUYJOZ-UAGKTBOXSA-N 0 0 585.658 0.515 1 30 KCEFRN CCCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2 ZINC000101194776 562809971 /nfs/dbraw/zinc/80/99/71/562809971.db2.gz IZXNXXVPIUYJOZ-OKYWTRNGSA-N 0 0 585.658 0.515 1 30 KCEFRN CCCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2 ZINC000101194779 562809961 /nfs/dbraw/zinc/80/99/61/562809961.db2.gz IZXNXXVPIUYJOZ-AXFQPOKPSA-N 0 0 585.658 0.515 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])CC3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000101278731 562810172 /nfs/dbraw/zinc/81/01/72/562810172.db2.gz ACZGBDVJVOWXSP-XSQHTUQGSA-N 0 0 612.680 0.889 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])CC3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000101278732 562810170 /nfs/dbraw/zinc/81/01/70/562810170.db2.gz ACZGBDVJVOWXSP-MFOLJUHTSA-N 0 0 612.680 0.889 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])CC3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000101278735 562810211 /nfs/dbraw/zinc/81/02/11/562810211.db2.gz ACZGBDVJVOWXSP-CGENGIGSSA-N 0 0 612.680 0.889 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])CC3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000101278737 562810160 /nfs/dbraw/zinc/81/01/60/562810160.db2.gz ACZGBDVJVOWXSP-NJHVZBQSSA-N 0 0 612.680 0.889 1 30 KCEFRN C=C[C@H]1[C@@H](C(C=O)C(=O)OC)C[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000101498143 562811057 /nfs/dbraw/zinc/81/10/57/562811057.db2.gz XAYUCVICBPYPRE-LPRPFWDGSA-N 0 0 530.574 0.647 1 30 in-vivo KCEFRN C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)C2C(=O)N3CCc4c5ccccc5[nH]c4[C@H]3C[C@H]21 ZINC000101513875 562811169 /nfs/dbraw/zinc/81/11/69/562811169.db2.gz OEZCKGRJVNYSLG-RSNGGLKUSA-N 0 0 514.531 0.358 1 30 KCEFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@]2(CO2)[C@H]2[C@@]1(C)[C@]1(OC(C)=O)C=CC(CO)=C[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O ZINC000101537986 291649659 /nfs/dbraw/zinc/64/96/59/291649659.db2.gz YRMJQCIKPXQIAS-OYOZJDPISA-N 0 0 578.567 0.044 1 30 biogenic,in-vitro KCEFRN CC(=O)O[C@H]1CC[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3/C=C(/C)[C@H](O)C[C@H](OC(C)=O)[C@@]12C ZINC000101548634 562811282 /nfs/dbraw/zinc/81/12/82/562811282.db2.gz ANKFGOHEOJBDEQ-MPYFUPPASA-N 0 0 524.563 0.970 1 30 KCEFRN CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/CO)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]12C ZINC000101668488 562811663 /nfs/dbraw/zinc/81/16/63/562811663.db2.gz IABDUYCYJGIIRD-DPNOJTGXSA-N 0 0 580.583 0.672 1 30 KCEFRN CN(C)c1cc(NC(=O)C[NH2+]C2CCCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101975381 562812410 /nfs/dbraw/zinc/81/24/10/562812410.db2.gz UXEZABQRSZUUJE-OVBBIYBYSA-N 0 0 597.669 0.501 1 30 KCEFRN CN(C)c1cc(NC(=O)C[NH2+]C2CCCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101975384 562812411 /nfs/dbraw/zinc/81/24/11/562812411.db2.gz UXEZABQRSZUUJE-PICWGWFNSA-N 0 0 597.669 0.501 1 30 KCEFRN CN(C)c1cc(NC(=O)C[NH2+]C2CCCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101975388 562812393 /nfs/dbraw/zinc/81/23/93/562812393.db2.gz UXEZABQRSZUUJE-LOFWZCMHSA-N 0 0 597.669 0.501 1 30 KCEFRN CN(C)c1cc(NC(=O)C[NH2+]C2CCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101975394 562812392 /nfs/dbraw/zinc/81/23/92/562812392.db2.gz UXEZABQRSZUUJE-PBRJWAHESA-N 0 0 597.669 0.501 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@H]([NH3+])Cc3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000102175735 562812851 /nfs/dbraw/zinc/81/28/51/562812851.db2.gz FWTOJSHBAMMRNB-AQYDRMSHSA-N 0 0 606.632 0.161 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@H]([NH3+])Cc3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000102175740 562812840 /nfs/dbraw/zinc/81/28/40/562812840.db2.gz FWTOJSHBAMMRNB-VGNXIOMTSA-N 0 0 606.632 0.161 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@H]([NH3+])Cc3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000102175743 562812816 /nfs/dbraw/zinc/81/28/16/562812816.db2.gz FWTOJSHBAMMRNB-VLPHYXACSA-N 0 0 606.632 0.161 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@H]([NH3+])Cc3ccccc3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000102175748 562812841 /nfs/dbraw/zinc/81/28/41/562812841.db2.gz FWTOJSHBAMMRNB-FPVMFRQOSA-N 0 0 606.632 0.161 1 30 KCEFRN CCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000102183709 562812884 /nfs/dbraw/zinc/81/28/84/562812884.db2.gz AHWJFOBIFLXSRE-QFBSOPCBSA-N 0 0 571.631 0.125 1 30 KCEFRN CCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2 ZINC000102183712 562812890 /nfs/dbraw/zinc/81/28/90/562812890.db2.gz AHWJFOBIFLXSRE-PDDXMOBTSA-N 0 0 571.631 0.125 1 30 KCEFRN CCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2 ZINC000102183715 562812896 /nfs/dbraw/zinc/81/28/96/562812896.db2.gz AHWJFOBIFLXSRE-ACEWQDKFSA-N 0 0 571.631 0.125 1 30 KCEFRN CCC[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2 ZINC000102183716 562812888 /nfs/dbraw/zinc/81/28/88/562812888.db2.gz AHWJFOBIFLXSRE-ZJCNWGJPSA-N 0 0 571.631 0.125 1 30 KCEFRN CC(C)C[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 ZINC000102201537 562812906 /nfs/dbraw/zinc/81/29/06/562812906.db2.gz KQXIDVZYCZECCN-LQFLTJSESA-N 0 0 542.589 0.433 1 30 KCEFRN CC(C)C[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2 ZINC000102201543 562812913 /nfs/dbraw/zinc/81/29/13/562812913.db2.gz KQXIDVZYCZECCN-YHQFPQQBSA-N 0 0 542.589 0.433 1 30 KCEFRN CC(C)C[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2 ZINC000102201547 562812907 /nfs/dbraw/zinc/81/29/07/562812907.db2.gz KQXIDVZYCZECCN-ZQLPGQETSA-N 0 0 542.589 0.433 1 30 KCEFRN CC(C)C[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2 ZINC000102201551 562812908 /nfs/dbraw/zinc/81/29/08/562812908.db2.gz KQXIDVZYCZECCN-ABBVPARRSA-N 0 0 542.589 0.433 1 30 KCEFRN CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102832404 562813408 /nfs/dbraw/zinc/81/34/08/562813408.db2.gz ZKSNRRNWIKFATN-QJQAXCHNSA-N 0 0 522.551 0.236 1 30 KCEFRN CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OCC[C@H]4C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102839837 562813421 /nfs/dbraw/zinc/81/34/21/562813421.db2.gz BUYPERNUJUJQLJ-BKTYHLLASA-N 0 0 536.578 0.340 1 30 KCEFRN CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102845259 562813418 /nfs/dbraw/zinc/81/34/18/562813418.db2.gz ZKSNRRNWIKFATN-JKAWCNKTSA-N 0 0 522.551 0.236 1 30 KCEFRN N[C@@H](CS)C(=O)S[C@H]1CC(=O)N(CCCCCNC(=O)CNC(=O)c2cccc(I)c2)C1=O ZINC000102895390 562813445 /nfs/dbraw/zinc/81/34/45/562813445.db2.gz DTWJXEDGRFCWAL-HOTGVXAUSA-N 0 0 606.508 0.952 1 30 KCEFRN N[C@@H](CS)C(=O)S[C@@H]1CC(=O)N(COC(=O)CNC(=O)c2cccc(I)c2)C1=O ZINC000102898407 562813480 /nfs/dbraw/zinc/81/34/80/562813480.db2.gz WJLCKNZHDFDPMU-NWDGAFQWSA-N 0 0 551.384 0.166 1 30 KCEFRN CC(NCCN(CCNC(C)=C1C(=O)C=C(C)OC1=O)CCNC(C)=C1C(=O)C=C(C)OC1=O)=C1C(=O)C=C(C)OC1=O ZINC000102934187 562813576 /nfs/dbraw/zinc/81/35/76/562813576.db2.gz QTHDIVZZEHMXBG-IJIGALCQSA-N 0 0 596.637 0.968 1 30 KCEFRN CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C1=O)O2 ZINC000103147040 562814498 /nfs/dbraw/zinc/81/44/98/562814498.db2.gz STMJUJGJYVGGLC-PIHYHCHMSA-N 0 0 500.508 0.875 1 30 KCEFRN CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)C(=O)[C@@]2(C)C[C@]3(O)O[C@]4(/C(=N\O)[C@@]31C)[C@H](O)[C@@H](C)CC[C@@]42O ZINC000103195680 562815817 /nfs/dbraw/zinc/81/58/17/562815817.db2.gz CDMCIBBWQBUZLK-PMFKMTOYSA-N 0 0 506.552 0.736 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](n2cc(CNC3=CC(=O)c4ccccc4C3=O)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000103269101 562822721 /nfs/dbraw/zinc/82/27/21/562822721.db2.gz BETGKLDOWQOAHT-UIKHAHSZSA-N 0 0 584.538 0.586 1 30 KCEFRN CC(=O)OC[C@H]1O[C@H](n2cc(CNC3=CC(=O)c4ccccc4C3=O)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000103269103 562822713 /nfs/dbraw/zinc/82/27/13/562822713.db2.gz BETGKLDOWQOAHT-INFWBLCHSA-N 0 0 584.538 0.586 1 30 KCEFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn32)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103269504 562822760 /nfs/dbraw/zinc/82/27/60/562822760.db2.gz XKJKPIAHDRNWFI-KITHFANDSA-N 0 0 546.477 0.896 1 30 KCEFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn32)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103269506 562822772 /nfs/dbraw/zinc/82/27/72/562822772.db2.gz XKJKPIAHDRNWFI-CNZYZRQUSA-N 0 0 546.477 0.896 1 30 KCEFRN CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@@H]4CO4)cn3C)cn2C)cn1C ZINC000103281831 562823629 /nfs/dbraw/zinc/82/36/29/562823629.db2.gz BIFAMVWTDMRLEV-NHCUHLMSSA-N 0 0 580.646 0.677 1 30 KCEFRN CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cn1C ZINC000103281833 562823646 /nfs/dbraw/zinc/82/36/46/562823646.db2.gz BIFAMVWTDMRLEV-OYRHEFFESA-N 0 0 580.646 0.677 1 30 KCEFRN CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N(C[C@H]4CO4)C[C@H]4CO4)cn3C)cn2C)cn1C ZINC000103281835 562823639 /nfs/dbraw/zinc/82/36/39/562823639.db2.gz BIFAMVWTDMRLEV-SFTDATJTSA-N 0 0 580.646 0.677 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](N2C(=O)CS/C2=N\NS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000103296265 562824548 /nfs/dbraw/zinc/82/45/48/562824548.db2.gz DBNRWHPPRQAOTC-SMCZYNAUSA-N 0 0 615.639 0.203 1 30 KCEFRN CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)N(C)C ZINC000103299095 562824843 /nfs/dbraw/zinc/82/48/43/562824843.db2.gz OHDWKVYPXXXMFD-ACRUOGEOSA-N 0 0 533.626 0.630 1 30 KCEFRN CN(C)C(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000103299099 562824838 /nfs/dbraw/zinc/82/48/38/562824838.db2.gz FHJOWTRDKMGYDZ-VABKMULXSA-N 0 0 553.616 0.436 1 30 KCEFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@]2(CO2)[C@H]2[C@@]1(C)[C@]1(OC(C)=O)C=CC(CO)=C[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O ZINC000103559755 291648949 /nfs/dbraw/zinc/64/89/49/291648949.db2.gz YRMJQCIKPXQIAS-XEIJNJCKSA-N 0 0 578.567 0.044 1 30 biogenic,in-vitro KCEFRN Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@@H]([NH+](C)C)C([O-])=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)[C@@]1(O)C2=O ZINC000105080342 562825136 /nfs/dbraw/zinc/82/51/36/562825136.db2.gz GEQUJUGGMPUIJI-AQEHBGQGSA-N 0 0 575.578 0.650 1 30 KCEFRN Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@@H]([NH+](C)C)C([O-])=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)[C@@]1(O)C2=O ZINC000105080348 562825138 /nfs/dbraw/zinc/82/51/38/562825138.db2.gz GEQUJUGGMPUIJI-MPZDRACQSA-N 0 0 575.578 0.650 1 30 KCEFRN CSc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000105477150 562825216 /nfs/dbraw/zinc/82/52/16/562825216.db2.gz SRZIGGDTXYROBB-PRKORJAYSA-N 0 0 584.604 0.679 1 30 KCEFRN CC(=O)O[C@@H]1CO[C@H](N2c3ccc(Br)cc3/C(=N/NC(N)=S)C2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000105504748 562825319 /nfs/dbraw/zinc/82/53/19/562825319.db2.gz WQBKZINLZJZPHK-DTINDFMCSA-N 0 0 557.379 0.484 1 30 KCEFRN CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)C(=O)NO)CC1 ZINC000114990575 562828747 /nfs/dbraw/zinc/82/87/47/562828747.db2.gz YYKOFMPNFHGOJF-QHCPKHFHSA-N 0 0 563.658 0.543 1 30 KCEFRN Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1 ZINC000114991452 562828760 /nfs/dbraw/zinc/82/87/60/562828760.db2.gz IVLLKNCAVYHIFI-DEOSSOPVSA-N 0 0 577.685 0.852 1 30 KCEFRN COc1ccc(COc2ccc(C(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)cc1 ZINC000116375904 562829365 /nfs/dbraw/zinc/82/93/65/562829365.db2.gz WBTQQCWOHIJPNS-NRFANRHFSA-N 0 0 506.581 0.455 1 30 KCEFRN CS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCc3ccnc4ccccc34)cc2)C(=O)NO)CC1 ZINC000116375941 562829351 /nfs/dbraw/zinc/82/93/51/562829351.db2.gz YYGQFNAGQSVNOU-QHCPKHFHSA-N 0 0 527.603 0.995 1 30 KCEFRN COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1 ZINC000116901421 562829600 /nfs/dbraw/zinc/82/96/00/562829600.db2.gz WQAVPPWWLLVGFK-ZMELPTPBSA-N 0 0 580.682 0.645 1 30 KCEFRN C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118937066 571846611 /nfs/dbraw/zinc/84/66/11/571846611.db2.gz HULMNSIAKWANQO-GGYIWLCBSA-N 0 0 550.645 0.750 1 30 endogenous,in-man KCEFRN C[C@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118937067 571846737 /nfs/dbraw/zinc/84/67/37/571846737.db2.gz HULMNSIAKWANQO-LLZVDQHTSA-N 0 0 550.645 0.750 1 30 endogenous,in-man KCEFRN C[C@@](O)([C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H](O)[C@@H](O)CC(=O)[C@]5(C)[C@H]3CC[C@@]21C)[C@@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1 ZINC000118937292 571848579 /nfs/dbraw/zinc/84/85/79/571848579.db2.gz OREAQOXKZSQPCV-KOZZMJBESA-N 0 0 522.635 0.856 1 30 endogenous,in-man KCEFRN C[C@](O)([C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H](O)[C@@H](O)CC(=O)[C@]5(C)[C@H]3CC[C@@]21C)[C@@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1 ZINC000118937293 571848462 /nfs/dbraw/zinc/84/84/62/571848462.db2.gz OREAQOXKZSQPCV-RPPQTROCSA-N 0 0 522.635 0.856 1 30 endogenous,in-man KCEFRN COc1ccc2c(c1)c(CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000136306184 562831150 /nfs/dbraw/zinc/83/11/50/562831150.db2.gz XLVXAUNDHWERBM-BKXMBWNOSA-N 0 0 518.950 0.601 1 30 KCEFRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C[C@@H]2CO2)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000136317139 562831169 /nfs/dbraw/zinc/83/11/69/562831169.db2.gz NIAYGGCQOYIHAF-QQIKKZTESA-N 0 0 593.722 0.059 1 30 KCEFRN NC(=[NH2+])NCCC[C@H](NS(=O)(=O)c1cccc2c1CCCC2)C(=O)N(CC(=O)[O-])C[C@H]1CCCO1 ZINC000138839509 562832211 /nfs/dbraw/zinc/83/22/11/562832211.db2.gz VYXFYRFGRSDNFA-MJGOQNOKSA-N 0 0 509.629 0.358 1 30 KCEFRN NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)c1cccc2c1CCCC2)C(=O)N(CC(=O)[O-])C[C@H]1CCCO1 ZINC000138839623 562832181 /nfs/dbraw/zinc/83/21/81/562832181.db2.gz VYXFYRFGRSDNFA-IEBWSBKVSA-N 0 0 509.629 0.358 1 30 KCEFRN NC(=[NH2+])NCCC[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N(CC(=O)[O-])C[C@H]1CCCO1 ZINC000138852450 562832194 /nfs/dbraw/zinc/83/21/94/562832194.db2.gz VIRVUMPNOYKZHO-MJGOQNOKSA-N 0 0 505.597 0.633 1 30 KCEFRN NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N(CC(=O)[O-])C[C@H]1CCCO1 ZINC000138852557 562832268 /nfs/dbraw/zinc/83/22/68/562832268.db2.gz VIRVUMPNOYKZHO-IEBWSBKVSA-N 0 0 505.597 0.633 1 30 KCEFRN CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(C)C)[C@@H]1C[C@H](Cc2ccccc2)C(=O)O1 ZINC000139832966 562832802 /nfs/dbraw/zinc/83/28/02/562832802.db2.gz FRYFUHDMMWOHNM-HXJPVCIYSA-N 0 0 631.775 0.317 1 30 KCEFRN CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(C)C)[C@H]1C[C@H](Cc2ccccc2)C(=O)O1 ZINC000139833215 562832791 /nfs/dbraw/zinc/83/27/91/562832791.db2.gz FRYFUHDMMWOHNM-YVBDASLTSA-N 0 0 631.775 0.317 1 30 KCEFRN CC[NH+]1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cn2)CC1 ZINC000143327206 562834885 /nfs/dbraw/zinc/83/48/85/562834885.db2.gz GSNMAQWJDMMLEX-HHHXNRCGSA-N 0 0 520.565 0.953 1 30 KCEFRN CS(=O)(=O)N1CCN([C@@H](CNCS(=O)(=O)c2ccc(OCc3ccccc3)cc2)C(=O)NO)CC1 ZINC000144286154 562836064 /nfs/dbraw/zinc/83/60/64/562836064.db2.gz FZUQBSLWAJVSOZ-NRFANRHFSA-N 0 0 526.637 0.038 1 30 KCEFRN CO/N=C/[C@H]1COC(=O)N1c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)NC(=O)NC2=O ZINC000145881752 562837726 /nfs/dbraw/zinc/83/77/26/562837726.db2.gz HTTNXWAFNQCFIN-KSGJWKMVSA-N 0 0 530.469 0.815 1 30 KCEFRN CC[C@@]1(c2ccc(C#C[C@@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)NC(=O)NC1=O ZINC000146514107 562838679 /nfs/dbraw/zinc/83/86/79/562838679.db2.gz RWIZIWYAMRPNPD-UIOOFZCWSA-N 0 0 501.499 0.726 1 30 KCEFRN CC[C@]1(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)NC(=O)NC1=O ZINC000146514301 562838668 /nfs/dbraw/zinc/83/86/68/562838668.db2.gz RWIZIWYAMRPNPD-CLJLJLNGSA-N 0 0 501.499 0.726 1 30 KCEFRN CC[C@@]1(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)NC(=O)NC1=O ZINC000146514481 562838673 /nfs/dbraw/zinc/83/86/73/562838673.db2.gz RWIZIWYAMRPNPD-FTJBHMTQSA-N 0 0 501.499 0.726 1 30 KCEFRN CO/N=C/[C@H]1CN(c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@@H](C)[C@@H]3C3(C2)C(=O)NC(=O)NC3=O)C(=O)O1 ZINC000147992975 562839822 /nfs/dbraw/zinc/83/98/22/562839822.db2.gz IHVAQZOXFWUQMS-KSGJWKMVSA-N 0 0 530.469 0.815 1 30 KCEFRN CON=C(c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCOCC1 ZINC000149654482 562842773 /nfs/dbraw/zinc/84/27/73/562842773.db2.gz OXTWJLIPMPPOKM-XIYZBIRNSA-N 0 0 517.542 0.921 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(Nc4c(=O)c(=O)c4NCCN4CCOCC4)cc3)NC(=O)NC1=O)C2 ZINC000149815591 562842834 /nfs/dbraw/zinc/84/28/34/562842834.db2.gz WNZOADFTOPLTQV-WJOKGBTCSA-N 0 0 598.616 0.365 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C(=O)[O-])N4CCC[NH2+]CC4)cc3)NC(=O)NC1=O)C2 ZINC000149821087 562842821 /nfs/dbraw/zinc/84/28/21/562842821.db2.gz XWCQRCLFILIQQX-QDPGVEIFSA-N 0 0 531.569 0.702 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C(=O)[O-])N4CCC[NH2+]CC4)cc3)NC(=O)NC1=O)C2 ZINC000149821310 562842783 /nfs/dbraw/zinc/84/27/83/562842783.db2.gz XWCQRCLFILIQQX-NEKDWFFYSA-N 0 0 531.569 0.702 1 30 KCEFRN CCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c32)O[C@H]1CO ZINC000150015597 562842777 /nfs/dbraw/zinc/84/27/77/562842777.db2.gz BZGATFFXVLXXJW-PLQFNNTQSA-N 0 0 535.646 0.726 1 30 KCEFRN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000150570158 562845067 /nfs/dbraw/zinc/84/50/67/562845067.db2.gz BQODIXXSBKUWAQ-YXRSNEPFSA-N 0 0 685.775 0.495 1 30 KCEFRN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000150570161 562845066 /nfs/dbraw/zinc/84/50/66/562845066.db2.gz BQODIXXSBKUWAQ-VDBJPKQOSA-N 0 0 685.775 0.495 1 30 KCEFRN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000150570164 562845062 /nfs/dbraw/zinc/84/50/62/562845062.db2.gz BQODIXXSBKUWAQ-GSOWMWLFSA-N 0 0 685.775 0.495 1 30 KCEFRN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000150570167 562845072 /nfs/dbraw/zinc/84/50/72/562845072.db2.gz BQODIXXSBKUWAQ-DUPVUMNOSA-N 0 0 685.775 0.495 1 30 KCEFRN O=C(CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-])OCCOC(=O)CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-] ZINC000150575030 562845272 /nfs/dbraw/zinc/84/52/72/562845272.db2.gz ITSWIWMEQDUFGP-HCTXVGCHSA-N 0 0 653.440 0.901 1 30 KCEFRN CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@@H]2C[C@H](OS(=O)(=O)[O-])CC[C@@H]2C[C@H]1C(=O)NCCCCNC(N)=[NH2+] ZINC000150593189 562846373 /nfs/dbraw/zinc/84/63/73/562846373.db2.gz LNRXFFGKAKWQCV-POFVNBGYSA-N 0 0 689.232 0.607 1 30 KCEFRN CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@@H]2C[C@H](OS(=O)(=O)[O-])CC[C@H]2C[C@H]1C(=O)NCCCCNC(N)=[NH2+] ZINC000150593190 562846378 /nfs/dbraw/zinc/84/63/78/562846378.db2.gz LNRXFFGKAKWQCV-UKQMSPPKSA-N 0 0 689.232 0.607 1 30 KCEFRN C[NH2+][C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000150608522 562848176 /nfs/dbraw/zinc/84/81/76/562848176.db2.gz XJPGCUKVVKWFAF-PXEBRTKNSA-N 0 0 638.649 0.561 1 30 KCEFRN C[NH2+][C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000150608526 562848193 /nfs/dbraw/zinc/84/81/93/562848193.db2.gz XJPGCUKVVKWFAF-ISDNXALGSA-N 0 0 638.649 0.561 1 30 KCEFRN C[NH2+][C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000150608530 562848199 /nfs/dbraw/zinc/84/81/99/562848199.db2.gz XJPGCUKVVKWFAF-RLQARITCSA-N 0 0 638.649 0.561 1 30 KCEFRN C[NH2+][C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000150608533 562848172 /nfs/dbraw/zinc/84/81/72/562848172.db2.gz XJPGCUKVVKWFAF-BPXYFORXSA-N 0 0 638.649 0.561 1 30 KCEFRN C[NH2+][C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000150611052 562848402 /nfs/dbraw/zinc/84/84/02/562848402.db2.gz IWSUSXKKDDZQEM-PXEBRTKNSA-N 0 0 665.656 0.330 1 30 KCEFRN C[NH2+][C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C ZINC000150611057 562848409 /nfs/dbraw/zinc/84/84/09/562848409.db2.gz IWSUSXKKDDZQEM-ISDNXALGSA-N 0 0 665.656 0.330 1 30 KCEFRN C[NH2+][C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000150611059 562848408 /nfs/dbraw/zinc/84/84/08/562848408.db2.gz IWSUSXKKDDZQEM-RLQARITCSA-N 0 0 665.656 0.330 1 30 KCEFRN C[NH2+][C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C ZINC000150611063 562848394 /nfs/dbraw/zinc/84/83/94/562848394.db2.gz IWSUSXKKDDZQEM-BPXYFORXSA-N 0 0 665.656 0.330 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3c[nH]c4ccccc34)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000150611390 562848435 /nfs/dbraw/zinc/84/84/35/562848435.db2.gz MCOLKAMXHMVBBM-OZASYZCDSA-N 0 0 645.669 0.642 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3c[nH]c4ccccc34)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000150611393 562848439 /nfs/dbraw/zinc/84/84/39/562848439.db2.gz MCOLKAMXHMVBBM-WUFYDWGWSA-N 0 0 645.669 0.642 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3c[nH]c4ccccc34)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000150611397 562848437 /nfs/dbraw/zinc/84/84/37/562848437.db2.gz MCOLKAMXHMVBBM-LDFHHSRPSA-N 0 0 645.669 0.642 1 30 KCEFRN C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])Cc3c[nH]c4ccccc34)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000150611401 562848421 /nfs/dbraw/zinc/84/84/21/562848421.db2.gz MCOLKAMXHMVBBM-KTQVIKQDSA-N 0 0 645.669 0.642 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(C)NC(=O)NC4=O)cc3C)NC(=O)NC1=O)C2 ZINC000167576753 562850936 /nfs/dbraw/zinc/85/09/36/562850936.db2.gz JBWLKPFUUULOFZ-CLJLJLNGSA-N 0 0 501.499 0.644 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(C)NC(=O)NC4=O)cc3C)NC(=O)NC1=O)C2 ZINC000167576867 562850980 /nfs/dbraw/zinc/85/09/80/562850980.db2.gz JBWLKPFUUULOFZ-IZZNHLLZSA-N 0 0 501.499 0.644 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CC[C@@H]4CO)ccc3OC)NC(=O)NC1=O)C2 ZINC000167584033 562850940 /nfs/dbraw/zinc/85/09/40/562850940.db2.gz CWPBQRYUCKYTPW-AKJBCIBTSA-N 0 0 519.514 0.172 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2 ZINC000167586481 562850976 /nfs/dbraw/zinc/85/09/76/562850976.db2.gz BIGYRHJUKPILKR-KKLWWLSJSA-N 0 0 648.632 0.980 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CC[C@H]4CO)ccc3OC)NC(=O)NC1=O)C2 ZINC000167593279 562850954 /nfs/dbraw/zinc/85/09/54/562850954.db2.gz CWPBQRYUCKYTPW-YHAMSUFESA-N 0 0 519.514 0.172 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CN5Cc6cc(O)ccc6C5=O)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2 ZINC000167594439 562850991 /nfs/dbraw/zinc/85/09/91/562850991.db2.gz QZZSRKCVQGTWFI-CZNDPXEESA-N 0 0 634.605 0.677 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(CN5Cc6cc(O)ccc6C5=O)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2 ZINC000167594562 562851023 /nfs/dbraw/zinc/85/10/23/562851023.db2.gz QZZSRKCVQGTWFI-SAIUNTKASA-N 0 0 634.605 0.677 1 30 KCEFRN COCCN1CCN(c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1 ZINC000167608447 562850995 /nfs/dbraw/zinc/85/09/95/562850995.db2.gz ACOGEAXTLFMFSL-MUUNZHRXSA-N 0 0 548.600 0.453 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(C)NC(=O)NC4=O)c(F)c3)NC(=O)NC1=O)C2 ZINC000167634329 562850993 /nfs/dbraw/zinc/85/09/93/562850993.db2.gz RJAGOYVXQHHTMP-JWQCQUIFSA-N 0 0 505.462 0.475 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(C)NC(=O)NC4=O)c(F)c3)NC(=O)NC1=O)C2 ZINC000167634396 562851004 /nfs/dbraw/zinc/85/10/04/562851004.db2.gz RJAGOYVXQHHTMP-LOSJGSFVSA-N 0 0 505.462 0.475 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(NCc4nccc(=O)[nH]4)cc3OC)NC(=O)NC1=O)C2 ZINC000167641839 562851025 /nfs/dbraw/zinc/85/10/25/562851025.db2.gz JRFQESPJRPNADM-AREMUKBSSA-N 0 0 529.513 0.792 1 30 KCEFRN COc1ccc2c(c1)c(CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000169292671 562852034 /nfs/dbraw/zinc/85/20/34/562852034.db2.gz XLVXAUNDHWERBM-NMTNEYKDSA-N 0 0 518.950 0.601 1 30 in-man KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CN1CCN(C)CC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169295219 562852333 /nfs/dbraw/zinc/85/23/33/562852333.db2.gz RHAMZSGOPFSLPQ-AWCAGMDBSA-N 0 0 508.656 0.747 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169296684 562852470 /nfs/dbraw/zinc/85/24/70/562852470.db2.gz FBMNOUWYKDFYCK-UGSYBWGSSA-N 0 0 702.710 0.956 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000169300199 562852783 /nfs/dbraw/zinc/85/27/83/562852783.db2.gz YIMDLWDNDGKDTJ-GUMQAQEKSA-N 0 0 638.626 0.267 1 30 KCEFRN CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169304279 562853299 /nfs/dbraw/zinc/85/32/99/562853299.db2.gz FBMNOUWYKDFYCK-WWBMXTFESA-N 0 0 702.710 0.956 1 30 KCEFRN CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C[C@@H](/C=C/Sc3cc[n+](C)cc3)S[C@@H]12)c1nsc(N)n1 ZINC000169304567 562853373 /nfs/dbraw/zinc/85/33/73/562853373.db2.gz YKVFCSSKOLOOQX-UPZFLAHPSA-O 0 0 548.652 0.728 1 30 KCEFRN CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@@H]2C[C@@H](OS(=O)(=O)[O-])CC[C@@H]2C[C@H]1C(=O)NCCCCNC(N)=[NH2+] ZINC000169308562 562854119 /nfs/dbraw/zinc/85/41/19/562854119.db2.gz LNRXFFGKAKWQCV-JTHSSHRWSA-N 0 0 689.232 0.607 1 30 KCEFRN Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[nH]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccc(SCCO)cc4)CS[C@H]23)cs1 ZINC000169311713 562855168 /nfs/dbraw/zinc/85/51/68/562855168.db2.gz OKBHOUZFPNFGDF-QFQXNSOFSA-O 0 0 774.865 0.905 1 30 KCEFRN Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[nH]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CCO)cc4)CS[C@H]23)cs1 ZINC000169312203 562855315 /nfs/dbraw/zinc/85/53/15/562855315.db2.gz JEXCKNHLRWNEJH-QFQXNSOFSA-O 0 0 774.865 0.905 1 30 KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)Cn1c(=O)c3c(ncn3COCCOC)n(C)c1=O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169313174 562855574 /nfs/dbraw/zinc/85/55/74/562855574.db2.gz VCNRLOPZELCARF-CNAYZKSFSA-N 0 0 662.737 0.031 1 30 KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)Cn1c(=O)c3c(ncn3COCCOC)n(C)c1=O)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169313307 562855624 /nfs/dbraw/zinc/85/56/24/562855624.db2.gz UDJDHRQPMUYVNP-CNAYZKSFSA-N 0 0 662.737 0.031 1 30 KCEFRN CC[C@@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@@H]3[C@@H]2[C@]12CO[C@](OC)(C(=O)OC)[C@H]2[C@](C)([C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OCC[C@@]21O)[C@@H]3O ZINC000169317771 562856020 /nfs/dbraw/zinc/85/60/20/562856020.db2.gz CVIFMYDGEULFIB-XBMFECSSSA-N 0 0 738.780 0.407 1 30 KCEFRN CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@@H]3[C@@H]2[C@]12CO[C@](OC)(C(=O)OC)[C@H]2[C@](C)([C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OCC[C@@]21O)[C@@H]3O ZINC000169317774 562856021 /nfs/dbraw/zinc/85/60/21/562856021.db2.gz CVIFMYDGEULFIB-RBYPDWRZSA-N 0 0 738.780 0.407 1 30 KCEFRN Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(C)NN2CCN(CCO)CC2)C(=O)C(N)=C1C3 ZINC000169320602 562856446 /nfs/dbraw/zinc/85/64/46/562856446.db2.gz XUGNDWRNNXGDNX-ILBJBOGASA-N 0 0 538.601 0.662 1 30 KCEFRN CC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])[NH2+]C[C@@H](N)CS ZINC000169326662 562857823 /nfs/dbraw/zinc/85/78/23/562857823.db2.gz DBWZOKRHHKZPJP-WCIQWLHISA-N 0 0 503.687 0.490 1 30 KCEFRN CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])NC(C)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000169330085 562858630 /nfs/dbraw/zinc/85/86/30/562858630.db2.gz CPFNFYWONDKHRN-VEBUABNOSA-N 0 0 689.811 0.223 1 30 KCEFRN COC(=O)C[C@H](NC(=O)Nc1ccc(N=Cc2cnc3nc(NC(C)=O)[nH]c(=O)c3n2)cc1)C(=O)OC ZINC000169333677 562859335 /nfs/dbraw/zinc/85/93/35/562859335.db2.gz DWVCDGWIMXPEQU-RRDOOKONSA-N 0 0 510.467 0.648 1 30 KCEFRN C=C1C(=O)C2=C(C([O-])=C1[NH+]=C1C=CC(=Nc3c(C)c(O)c4c(c3O)[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 ZINC000169337667 562860125 /nfs/dbraw/zinc/86/01/25/562860125.db2.gz LYZYRIQBPULMMX-IFRSGRJLSA-N 0 0 742.746 0.145 1 30 KCEFRN CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCCCO[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000169338719 562860324 /nfs/dbraw/zinc/86/03/24/562860324.db2.gz UFIZSMOLBUMYTB-WERABZHXSA-N 0 0 793.908 0.338 1 30 KCEFRN CN1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@H](C#N)N1[C@@H](CO)c3c(O)c(SCCO)c(SCCO)c(O)c3C[C@@H]21 ZINC000169365483 562864448 /nfs/dbraw/zinc/86/44/48/562864448.db2.gz UBFMNBAHQXBESN-WSRVUTDQSA-N 0 0 511.622 0.206 1 30 KCEFRN CCCCCCCCNC(=O)CS(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169369164 562864678 /nfs/dbraw/zinc/86/46/78/562864678.db2.gz GDKFZXQGGLGEAO-CTVZUSKUSA-N 0 0 853.890 0.498 1 30 KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CCCn1cnc3c1c(=O)n(C)c(=O)n3C)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169369565 562864713 /nfs/dbraw/zinc/86/47/13/562864713.db2.gz YCNWJKZFSXJEFG-IJGZKARBSA-N 0 0 616.712 0.728 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CCN(C)CC4)nc3)NC(=O)NC1=O)C2 ZINC000169694550 562865371 /nfs/dbraw/zinc/86/53/71/562865371.db2.gz KCIXKFMCBFMZMS-BKMJKUGQSA-N 0 0 517.546 0.688 1 30 KCEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CCN(C)CC4)nc3)NC(=O)NC1=O)C2 ZINC000169694551 562865419 /nfs/dbraw/zinc/86/54/19/562865419.db2.gz KCIXKFMCBFMZMS-ATIYNZHBSA-N 0 0 517.546 0.688 1 30 KCEFRN CS(=O)(=O)N1CCC(N2CC[C@@H]2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705306 562869181 /nfs/dbraw/zinc/86/91/81/562869181.db2.gz DUEIUZIJDHXEKF-NRSPTQNISA-N 0 0 598.147 0.754 1 30 KCEFRN CS(=O)(=O)N1CCC(N2CC[C@H]2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705307 562869195 /nfs/dbraw/zinc/86/91/95/562869195.db2.gz DUEIUZIJDHXEKF-GIVPXCGWSA-N 0 0 598.147 0.754 1 30 KCEFRN CC(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1 ZINC000169705340 562869280 /nfs/dbraw/zinc/86/92/80/562869280.db2.gz CCPVQWFBANQIQU-QUCCMNQESA-N 0 0 548.065 0.952 1 30 KCEFRN CS(=O)(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1 ZINC000169705341 562869279 /nfs/dbraw/zinc/86/92/79/562869279.db2.gz SISWDIKRMBZTSQ-MJGOQNOKSA-N 0 0 584.120 0.365 1 30 KCEFRN N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCN(C=O)CC3)CC2)CC1 ZINC000169705343 562869278 /nfs/dbraw/zinc/86/92/78/562869278.db2.gz OISRESOQQBUZJZ-MJGOQNOKSA-N 0 0 534.038 0.562 1 30 KCEFRN C=C1C(=O)C2=C(C([O-])=C1[NH+]=C1C=CC(=Nc3c(C)c(O)c4c(c3O)[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 ZINC000195014793 562871517 /nfs/dbraw/zinc/87/15/17/562871517.db2.gz LYZYRIQBPULMMX-XRKPMXLTSA-N 0 0 742.746 0.145 1 30 KCEFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CNNc1nc(=O)c2ccccc2[nH]1)OC(C)=O ZINC000195502806 562872021 /nfs/dbraw/zinc/87/20/21/562872021.db2.gz NXQAIXRQWKUENK-LWSSVELBSA-N 0 0 548.505 0.611 1 30 KCEFRN Cc1cn([C@@H]2C=C[C@H](COP(=O)(OCCC#N)OC[C@H]3C=C[C@@H](n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O ZINC000199735268 562873081 /nfs/dbraw/zinc/87/30/81/562873081.db2.gz NKYKNHHZQWBOFL-YRXWBPOGSA-N 0 0 563.460 0.682 1 30 KCEFRN CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@H](O)c2ccnn2C)C1=O ZINC000219440656 562878215 /nfs/dbraw/zinc/87/82/15/562878215.db2.gz AZAFMASCHOZXJQ-WUUBFYFJSA-N 0 0 504.522 0.980 1 30 KCEFRN CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@H](O)c2ccnn2C)C1=O ZINC000219519272 562878264 /nfs/dbraw/zinc/87/82/64/562878264.db2.gz AZAFMASCHOZXJQ-IFHKZOIYSA-N 0 0 504.522 0.980 1 30 KCEFRN CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@@H](O)c2ccnn2C)C1=O ZINC000219519342 562878279 /nfs/dbraw/zinc/87/82/79/562878279.db2.gz AZAFMASCHOZXJQ-AJDSKFFFSA-N 0 0 504.522 0.980 1 30 KCEFRN CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@@H](O)c2ccnn2C)C1=O ZINC000219530802 562878285 /nfs/dbraw/zinc/87/82/85/562878285.db2.gz AZAFMASCHOZXJQ-OTNPQCEHSA-N 0 0 504.522 0.980 1 30 KCEFRN CN1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@H](C=CS(=O)(=O)c2ncccn2)CCc2ccccc2)CC1 ZINC000221806148 562879283 /nfs/dbraw/zinc/87/92/83/562879283.db2.gz FGWKPELIWHWYFZ-OBYRPWEKSA-N 0 0 601.734 0.192 1 30 in-vitro KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)[C@H](C)n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000253634233 562882160 /nfs/dbraw/zinc/88/21/60/562882160.db2.gz RJDHHATZJYFSOX-FJLIEZRWSA-N 0 0 602.685 0.508 1 30 KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)[C@@H](C)n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000253634234 562882153 /nfs/dbraw/zinc/88/21/53/562882153.db2.gz RJDHHATZJYFSOX-SIMSRZOKSA-N 0 0 602.685 0.508 1 30 KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)[C@@H](C)n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000253634235 562882163 /nfs/dbraw/zinc/88/21/63/562882163.db2.gz RJDHHATZJYFSOX-TULKFGQLSA-N 0 0 602.685 0.508 1 30 KCEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)[C@H](C)n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000253634236 562882152 /nfs/dbraw/zinc/88/21/52/562882152.db2.gz RJDHHATZJYFSOX-TUTRRRGRSA-N 0 0 602.685 0.508 1 30 KCEFRN CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C[C@@H](/C=C/Sc3cc[n+](C)cc3)S[C@H]12)c1nsc(N)n1 ZINC000253679861 562882809 /nfs/dbraw/zinc/88/28/09/562882809.db2.gz YKVFCSSKOLOOQX-CEJNNLJZSA-O 0 0 548.652 0.728 1 30 KCEFRN C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3C(=C)C[C@@H](OC(=O)Cc3ccc(OC)cc3)[C@@H]12 ZINC000255214308 291432064 /nfs/dbraw/zinc/43/20/64/291432064.db2.gz GYEJBJDQHWUPMX-XPXNKEGMSA-N 0 0 572.607 0.585 1 30 biogenic KCEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](CO)C(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(COC(=O)c2ccccc2)[C@@H](OC(C)=O)C[C@@H]1O ZINC000255286930 291432067 /nfs/dbraw/zinc/43/20/67/291432067.db2.gz ZFXSJZPTCKIFHG-CXFIUYFASA-N 0 0 716.733 0.841 1 30 KCEFRN C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21 ZINC000299824519 562883284 /nfs/dbraw/zinc/88/32/84/562883284.db2.gz LGJOZNYTONFRLK-BKONGTQJSA-N 0 0 578.523 0.826 1 30 KCEFRN CS(=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC#N)c1cccc(Cl)c1 ZINC000299831917 562885736 /nfs/dbraw/zinc/88/57/36/562885736.db2.gz OWKQZWZENLZUDI-ICSRJNTNSA-N 0 0 505.984 0.414 1 30 KCEFRN CC(C)OC(=O)[C@H](C)N[P@](=O)(Cc1ccccc1)OC[C@H]1O[C@@](C#N)(n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O ZINC000299839757 562888287 /nfs/dbraw/zinc/88/82/87/562888287.db2.gz TWSUNKGAVVLXDY-XRIUFFLBSA-N 0 0 549.521 0.852 1 30 KCEFRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@@H]12 ZINC000299844296 562889246 /nfs/dbraw/zinc/88/92/46/562889246.db2.gz MMVDOOAKJHDAMB-QKIFZGOWSA-N 0 0 522.503 0.457 1 30 KCEFRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@@H]12 ZINC000299844297 562889263 /nfs/dbraw/zinc/88/92/63/562889263.db2.gz MMVDOOAKJHDAMB-VQNAXVLUSA-N 0 0 522.503 0.457 1 30 KCEFRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@H]12 ZINC000299844298 562889250 /nfs/dbraw/zinc/88/92/50/562889250.db2.gz MMVDOOAKJHDAMB-WEAMXSFYSA-N 0 0 522.503 0.457 1 30 KCEFRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@H]12 ZINC000299844299 562889262 /nfs/dbraw/zinc/88/92/62/562889262.db2.gz MMVDOOAKJHDAMB-WVTPCYQOSA-N 0 0 522.503 0.457 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1 ZINC000299847615 562889966 /nfs/dbraw/zinc/88/99/66/562889966.db2.gz GRSNPZMOUCDOAG-BGLLTIBISA-N 0 0 638.626 0.423 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@H](C)O1 ZINC000299847617 562889969 /nfs/dbraw/zinc/88/99/69/562889969.db2.gz GRSNPZMOUCDOAG-DZENARHRSA-N 0 0 638.626 0.423 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@@H](C)O1 ZINC000299847619 562890019 /nfs/dbraw/zinc/89/00/19/562890019.db2.gz GRSNPZMOUCDOAG-IAVZXVKBSA-N 0 0 638.626 0.423 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@H]3O[C@@H]1C[C@@H]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@H](C)O1 ZINC000299847622 562890011 /nfs/dbraw/zinc/89/00/11/562890011.db2.gz GRSNPZMOUCDOAG-LFGGEGNGSA-N 0 0 638.626 0.423 1 30 KCEFRN COC[C@H](C#N)N[C@@H]1C[C@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000299847646 562890008 /nfs/dbraw/zinc/89/00/08/562890008.db2.gz GYCDKMVFGHDCQH-ITIVVJOVSA-N 0 0 626.615 0.171 1 30 KCEFRN COC[C@H](C#N)N[C@@H]1C[C@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000299847649 562890013 /nfs/dbraw/zinc/89/00/13/562890013.db2.gz GYCDKMVFGHDCQH-KNVPBXNWSA-N 0 0 626.615 0.171 1 30 KCEFRN COC[C@H](C#N)N[C@@H]1C[C@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000299847651 562890005 /nfs/dbraw/zinc/89/00/05/562890005.db2.gz GYCDKMVFGHDCQH-PHCOAHIZSA-N 0 0 626.615 0.171 1 30 KCEFRN COC[C@H](C#N)N[C@@H]1C[C@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000299847653 562890000 /nfs/dbraw/zinc/89/00/00/562890000.db2.gz GYCDKMVFGHDCQH-RQGAJVAXSA-N 0 0 626.615 0.171 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000299849125 562890405 /nfs/dbraw/zinc/89/04/05/562890405.db2.gz YIMDLWDNDGKDTJ-ACFGSOMOSA-N 0 0 638.626 0.267 1 30 KCEFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@@H](C)O1 ZINC000299849127 562890417 /nfs/dbraw/zinc/89/04/17/562890417.db2.gz YIMDLWDNDGKDTJ-CRGHEZPWSA-N 0 0 638.626 0.267 1 30 KCEFRN CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCCCO[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000299850515 562890633 /nfs/dbraw/zinc/89/06/33/562890633.db2.gz UFIZSMOLBUMYTB-ALXBAMERSA-N 0 0 793.908 0.338 1 30 KCEFRN CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCCCO[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000299850516 562890634 /nfs/dbraw/zinc/89/06/34/562890634.db2.gz UFIZSMOLBUMYTB-JRAZWENZSA-N 0 0 793.908 0.338 1 30 KCEFRN CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCCCO[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000299850518 562890619 /nfs/dbraw/zinc/89/06/19/562890619.db2.gz UFIZSMOLBUMYTB-LIDNJDOGSA-N 0 0 793.908 0.338 1 30 KCEFRN CC(=O)N[C@@H](CCCO/N=C/c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000299860033 562892860 /nfs/dbraw/zinc/89/28/60/562892860.db2.gz GIUVTGUJLHNDSP-SXYPACCCSA-N 0 0 647.774 0.302 1 30 KCEFRN CCCCCCCCCCCC(=O)NCC(=O)NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000299867612 562894871 /nfs/dbraw/zinc/89/48/71/562894871.db2.gz YKJIERROYAQSBF-BHIFYINESA-N 0 0 555.717 0.800 1 30 KCEFRN CCCCCCCCCCCC(=O)NCC(=O)NCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000299867614 562894875 /nfs/dbraw/zinc/89/48/75/562894875.db2.gz YKJIERROYAQSBF-FDFHNCONSA-N 0 0 555.717 0.800 1 30 KCEFRN CCCCCCCCCCCC(=O)NCC(=O)NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000299867616 562894874 /nfs/dbraw/zinc/89/48/74/562894874.db2.gz YKJIERROYAQSBF-FKBYEOEOSA-N 0 0 555.717 0.800 1 30 KCEFRN CCCCCCCCCCCC(=O)NCC(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000299867618 562894923 /nfs/dbraw/zinc/89/49/23/562894923.db2.gz YKJIERROYAQSBF-FSSWDIPSSA-N 0 0 555.717 0.800 1 30 KCEFRN CC(=O)N[C@@H](CCCO/N=C/c1c(C)nn(C)c1N1CCCCC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000299870861 562895551 /nfs/dbraw/zinc/89/55/51/562895551.db2.gz WYSXYLBTGIRGNO-SSYLHVSDSA-N 0 0 748.927 0.334 1 30 KCEFRN Cc1c2nc3c(c2c(C)c2cn(C)ccc12)[C@]1(O[C@@H]2[C@@H](CO[C@@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H]4CO)O[C@@H](n4cnc5c4nc(N)[nH]c5=S)[C@@H]2O1)C(=O)C=C3 ZINC000377819990 562896166 /nfs/dbraw/zinc/89/61/66/562896166.db2.gz MKHKMKUUNPZWGE-ATPWEGLBSA-N 0 0 717.761 0.574 1 30 KCEFRN Cc1c2nc3c(c2c(C)c2cn(C)ccc12)[C@]1(O[C@@H]2[C@@H](CO[C@@H]4[C@H](O)[C@H](O)[C@H](O)[C@@H]4CO)O[C@@H](n4cnc5c4nc(N)[nH]c5=S)[C@@H]2O1)C(=O)C=C3 ZINC000377819991 562896162 /nfs/dbraw/zinc/89/61/62/562896162.db2.gz MKHKMKUUNPZWGE-FNRNUCJDSA-N 0 0 717.761 0.574 1 30 KCEFRN Cc1c2nc3c(c2c(C)c2cn(C)ccc12)[C@]1(O[C@@H]2[C@@H](CO[C@@H]4[C@H](O)[C@H](O)[C@@H](O)[C@@H]4CO)O[C@@H](n4cnc5c4nc(N)[nH]c5=S)[C@@H]2O1)C(=O)C=C3 ZINC000377819992 562896164 /nfs/dbraw/zinc/89/61/64/562896164.db2.gz MKHKMKUUNPZWGE-TWHXQRQOSA-N 0 0 717.761 0.574 1 30 KCEFRN Cc1c2nc3c(c2c(C)c2cn(C)ccc12)[C@]1(O[C@@H]2[C@@H](CO[C@@H]4[C@H](O)[C@H](O)[C@H](O)[C@H]4CO)O[C@@H](n4cnc5c4nc(N)[nH]c5=S)[C@@H]2O1)C(=O)C=C3 ZINC000377819993 562896202 /nfs/dbraw/zinc/89/62/02/562896202.db2.gz MKHKMKUUNPZWGE-ZHSQJAFUSA-N 0 0 717.761 0.574 1 30 KCEFRN C=C1C(=O)O[C@@H]2[C@H]3C(C)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3C(=C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12 ZINC000473118802 562899255 /nfs/dbraw/zinc/89/92/55/562899255.db2.gz LQIMVHNPYMFGPH-ROXCMIAGSA-N 0 0 558.580 0.631 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1[NH2+]CC[C@@]1(C)CN5 ZINC000473165320 562902940 /nfs/dbraw/zinc/90/29/40/562902940.db2.gz BCKYRQCLBPXVSR-HREKSQBMSA-N 0 0 542.564 0.726 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1[NH2+]CC[C@H]1CN5 ZINC000473165391 562902973 /nfs/dbraw/zinc/90/29/73/562902973.db2.gz BNRGEKLBYSVNLK-DLULYVOPSA-N 0 0 528.537 0.336 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[NH2+]CC[C@@H]1CN5 ZINC000473165393 562902997 /nfs/dbraw/zinc/90/29/97/562902997.db2.gz BNRGEKLBYSVNLK-ODFAHIDVSA-N 0 0 528.537 0.336 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1[NH2+]CC[C@@H]1CN5 ZINC000473165396 562902983 /nfs/dbraw/zinc/90/29/83/562902983.db2.gz BNRGEKLBYSVNLK-WKRHUSHBSA-N 0 0 528.537 0.336 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[NH2+]CC[C@H]1CN5 ZINC000473165400 562902981 /nfs/dbraw/zinc/90/29/81/562902981.db2.gz BNRGEKLBYSVNLK-XMLFUELRSA-N 0 0 528.537 0.336 1 30 KCEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1CCNCC(F)F)CN5 ZINC000473165468 562902999 /nfs/dbraw/zinc/90/29/99/562902999.db2.gz CKWYSJITLXJURD-AWJRKKEFSA-N 0 0 635.640 0.903 1 30 KCEFRN C[NH+](C)CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-] ZINC000473166846 562903005 /nfs/dbraw/zinc/90/30/05/562903005.db2.gz GGWVQYMSEOCCHN-ZVQCELDXSA-N 0 0 599.660 0.610 1 30 KCEFRN CC(=O)N(C)CCN1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-] ZINC000473170690 562903184 /nfs/dbraw/zinc/90/31/84/562903184.db2.gz QWLFBHGOMVRBIV-AQMQKVGBSA-N 0 0 627.670 0.527 1 30 KCEFRN CC(=O)N(C)CCN1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-] ZINC000473170691 562903205 /nfs/dbraw/zinc/90/32/05/562903205.db2.gz QWLFBHGOMVRBIV-OJPPGFLYSA-N 0 0 627.670 0.527 1 30 KCEFRN CC(=O)N(C)CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-] ZINC000473170693 562903191 /nfs/dbraw/zinc/90/31/91/562903191.db2.gz QWLFBHGOMVRBIV-UXPYXVMQSA-N 0 0 627.670 0.527 1 30 KCEFRN CC(=O)N(C)CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-] ZINC000473170694 562903167 /nfs/dbraw/zinc/90/31/67/562903167.db2.gz QWLFBHGOMVRBIV-VDVQTAJWSA-N 0 0 627.670 0.527 1 30 KCEFRN CC#CCn1c(NCCNC(=O)c2ccncc2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C ZINC000473248611 562905059 /nfs/dbraw/zinc/90/50/59/562905059.db2.gz PDABINUKHOPLSW-UHFFFAOYSA-N 0 0 537.584 0.879 1 30 KCEFRN N#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1 ZINC000584905280 562905853 /nfs/dbraw/zinc/90/58/53/562905853.db2.gz MPZFVCYRXPGUGA-YLLXKFEGSA-N 0 0 523.567 0.741 1 30 in-vitro KCEFRN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2nnc(o2)CNC(=O)CC[C@@H](C=O)NC1=O ZINC000653736181 562909717 /nfs/dbraw/zinc/90/97/17/562909717.db2.gz XAUHRRDZHMEEET-JYJNAYRXSA-N 0 0 508.576 0.520 1 30 KCEFRN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2nnc(o2)CCNC(=O)CC[C@@H](C=O)NC1=O ZINC000653736190 562909734 /nfs/dbraw/zinc/90/97/34/562909734.db2.gz XRKGGMAYCFXOFQ-ULQDDVLXSA-N 0 0 522.603 0.563 1 30 KCEFRN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2nnc(o2)CCCNC(=O)CC[C@@H](C=O)NC1=O ZINC000653737734 562909843 /nfs/dbraw/zinc/90/98/43/562909843.db2.gz LMUKUMAGGFDROX-BZSNNMDCSA-N 0 0 536.630 0.953 1 30 KCEFRN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCNC(=O)CC[C@@H](C=O)NC1=O ZINC000653817198 562914059 /nfs/dbraw/zinc/91/40/59/562914059.db2.gz ZCKNTGNLESCLDL-BVSLBCMMSA-N 0 0 541.609 0.240 1 30 KCEFRN CC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 ZINC000653833429 562914629 /nfs/dbraw/zinc/91/46/29/562914629.db2.gz PABZOVIMTKKTIE-UHFFFAOYSA-N 0 0 520.558 0.828 1 30 KCEFRN CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 ZINC000653835446 562914666 /nfs/dbraw/zinc/91/46/66/562914666.db2.gz JZOAUZSYKPVSHN-UHFFFAOYSA-N 0 0 506.531 0.267 1 30 KCEFRN COc1ccc(-c2nc3c(nc(CN(C)c4ncc(C(=O)NO)cn4)n3C)c(N3CCOCC3)n2)cn1 ZINC000653837948 562914784 /nfs/dbraw/zinc/91/47/84/562914784.db2.gz ZPAHLBXHWVNFMV-UHFFFAOYSA-N 0 0 506.527 0.816 1 30 KCEFRN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCn2cc(nn2)CNC(=O)CC[C@@H](C=O)NC1=O ZINC000653840588 562914831 /nfs/dbraw/zinc/91/48/31/562914831.db2.gz DNQCQWYELYZDIZ-PMVMPFDFSA-N 0 0 555.636 0.978 1 30 KCEFRN CN(Cc1nc2c(nc(-c3ccc(S(C)(=O)=O)cc3)nc2N2CCOCC2)n1C)c1ncc(C(=O)NO)cn1 ZINC000653840624 562914863 /nfs/dbraw/zinc/91/48/63/562914863.db2.gz MEVLDKCVPRQTFM-UHFFFAOYSA-N 0 0 553.605 0.816 1 30 KCEFRN N#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1 ZINC000653894806 562917306 /nfs/dbraw/zinc/91/73/06/562917306.db2.gz MPZFVCYRXPGUGA-CFXNPWLASA-N 0 0 523.567 0.741 1 30 KCEFRN CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](CC#N)CN1C(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C ZINC000653914440 562917835 /nfs/dbraw/zinc/91/78/35/562917835.db2.gz ZQIWETJIZYHQLZ-GMNDQLDWSA-N 0 0 570.647 0.999 1 30 KCEFRN CC(=O)OC[C@H]1O[C@@H](O/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008801841 561708260 /nfs/dbraw/zinc/70/82/60/561708260.db2.gz GQLFHUGCTQKRQK-JUYFWRJUSA-N 0 0 601.558 0.280 3 30 KCEFRN COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000017654815 561757615 /nfs/dbraw/zinc/75/76/15/561757615.db2.gz KRYOIUJWCCOMDC-IQPOMPFKSA-N 0 0 536.541 0.441 3 30 KCEFRN COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000017654828 561757679 /nfs/dbraw/zinc/75/76/79/561757679.db2.gz KRYOIUJWCCOMDC-KDMRGFKESA-N 0 0 536.541 0.441 3 30 KCEFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cnnn2CCCC1=O ZINC000061922871 562703381 /nfs/dbraw/zinc/70/33/81/562703381.db2.gz ZEFSNRQFKJBMJS-LQWHRVPQSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cnnn2CCCC1=O ZINC000061922872 562703370 /nfs/dbraw/zinc/70/33/70/562703370.db2.gz ZEFSNRQFKJBMJS-WAOWUJCRSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061945510 562703892 /nfs/dbraw/zinc/70/38/92/562703892.db2.gz FBWMLQUKWDTGIU-KGVIQGDOSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cn(nn2)CCCC1=O ZINC000061945515 562703872 /nfs/dbraw/zinc/70/38/72/562703872.db2.gz ZSOBJUWVLKLZGD-NPPFBWRTSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cn(nn2)CCCC1=O ZINC000061945517 562703875 /nfs/dbraw/zinc/70/38/75/562703875.db2.gz RVTJAXCVIBNILB-BBTUJRGHSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061945521 562703868 /nfs/dbraw/zinc/70/38/68/562703868.db2.gz FBWMLQUKWDTGIU-JBYIUTFZSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cnnn2CCCC1=O ZINC000061945666 562703879 /nfs/dbraw/zinc/70/38/79/562703879.db2.gz ZEFSNRQFKJBMJS-DBXWQHBBSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061945673 562703891 /nfs/dbraw/zinc/70/38/91/562703891.db2.gz FBWMLQUKWDTGIU-HMFYCAOWSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061945676 562703902 /nfs/dbraw/zinc/70/39/02/562703902.db2.gz FBWMLQUKWDTGIU-NPPFBWRTSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)OCc2cnnn2CCCC1=O ZINC000061945884 562703898 /nfs/dbraw/zinc/70/38/98/562703898.db2.gz IWUIUQUZQCTJMH-HMFYCAOWSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061945901 562703916 /nfs/dbraw/zinc/70/39/16/562703916.db2.gz FBWMLQUKWDTGIU-FGSXEWAUSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)OCc2cnnn2CCCC1=O ZINC000061946010 562703940 /nfs/dbraw/zinc/70/39/40/562703940.db2.gz IWUIUQUZQCTJMH-KGVIQGDOSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061946025 562703944 /nfs/dbraw/zinc/70/39/44/562703944.db2.gz FBWMLQUKWDTGIU-NJNPRVFISA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cn(nn2)CCCC1=O ZINC000061946034 562703953 /nfs/dbraw/zinc/70/39/53/562703953.db2.gz ZSOBJUWVLKLZGD-NJNPRVFISA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)OCc2cnnn2CCCC1=O ZINC000061946167 562703938 /nfs/dbraw/zinc/70/39/38/562703938.db2.gz IWUIUQUZQCTJMH-SPEDKVCISA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)OCc2cnnn2CCCC1=O ZINC000061946228 562703942 /nfs/dbraw/zinc/70/39/42/562703942.db2.gz IWUIUQUZQCTJMH-JBYIUTFZSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061946246 562703930 /nfs/dbraw/zinc/70/39/30/562703930.db2.gz FBWMLQUKWDTGIU-SVMVAKDDSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cnnn2CCCC1=O ZINC000061946247 562703941 /nfs/dbraw/zinc/70/39/41/562703941.db2.gz ZEFSNRQFKJBMJS-UEXGIBASSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)OCc2cn(nn2)CCCC1=O ZINC000061946255 562703954 /nfs/dbraw/zinc/70/39/54/562703954.db2.gz JHYNTZDYFWSDRU-NPPFBWRTSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)OCc2cnnn2CCCC1=O ZINC000061946263 562703949 /nfs/dbraw/zinc/70/39/49/562703949.db2.gz IWUIUQUZQCTJMH-SVMVAKDDSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)OCc2cn(nn2)CCCC1=O ZINC000061946264 562703951 /nfs/dbraw/zinc/70/39/51/562703951.db2.gz JHYNTZDYFWSDRU-NJNPRVFISA-N 0 0 504.613 0.995 3 30 KCEFRN C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@@H]([NH3+])[C@H](C)CC)nn3)CC2)n1 ZINC000072119029 562723763 /nfs/dbraw/zinc/72/37/63/562723763.db2.gz XAGWHXZIEADZLB-XDIPAPSNSA-N 0 0 701.830 0.195 3 30 KCEFRN C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@H]([NH3+])[C@H](C)CC)nn3)CC2)n1 ZINC000072119030 562723743 /nfs/dbraw/zinc/72/37/43/562723743.db2.gz XAGWHXZIEADZLB-MAARLIENSA-N 0 0 701.830 0.195 3 30 KCEFRN C#CCN(C[C@@H]1[C@@H](OC(=O)NC2CC2)[C@@H](OC(=O)NC2CC2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000073334706 562738220 /nfs/dbraw/zinc/73/82/20/562738220.db2.gz HKCOTUCXXPIVMU-OTNCWRBYSA-N 0 0 585.639 0.712 3 30 KCEFRN C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@H]([NH3+])Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000095546063 562758311 /nfs/dbraw/zinc/75/83/11/562758311.db2.gz BUIQHGOBHOZNKS-DGPALRBDSA-N 0 0 751.846 0.097 3 30 KCEFRN C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)[O-])n3cc([C@@H]([NH3+])Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000095546064 562758317 /nfs/dbraw/zinc/75/83/17/562758317.db2.gz BUIQHGOBHOZNKS-JDXGNMNLSA-N 0 0 751.846 0.097 3 30 KCEFRN CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(N)=O)O[C@]23CCCO3)C1 ZINC000095568843 562766952 /nfs/dbraw/zinc/76/69/52/562766952.db2.gz BSLVMUFUIGHAFH-FAXFRBNBSA-N 0 0 733.908 0.645 3 30 KCEFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cn(nn2)CCCC1=O ZINC000100082961 562806713 /nfs/dbraw/zinc/80/67/13/562806713.db2.gz ZSOBJUWVLKLZGD-HMFYCAOWSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)OCc2cn(nn2)CCCC1=O ZINC000100084002 562806743 /nfs/dbraw/zinc/80/67/43/562806743.db2.gz JHYNTZDYFWSDRU-HMFYCAOWSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cn(nn2)CCCC1=O ZINC000100096133 562806821 /nfs/dbraw/zinc/80/68/21/562806821.db2.gz RVTJAXCVIBNILB-OPYAIIAOSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cn(nn2)CCCC1=O ZINC000100109703 562806856 /nfs/dbraw/zinc/80/68/56/562806856.db2.gz RVTJAXCVIBNILB-LQWHRVPQSA-N 0 0 504.613 0.995 3 30 KCEFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cn(nn2)CCCC1=O ZINC000100110270 562806844 /nfs/dbraw/zinc/80/68/44/562806844.db2.gz ZSOBJUWVLKLZGD-FGSXEWAUSA-N 0 0 504.613 0.995 3 30 KCEFRN