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/nfs/dbraw/zinc/89/92/32/561899232.db2.gz ONVGXRGLQXPEDU-ATIYNZHBSA-O -1 0 701.741 0.643 1 30 KCEFRM CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](Cc4cc(=O)c(O)c[nH]4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000028096665 561900921 /nfs/dbraw/zinc/90/09/21/561900921.db2.gz NUPMLVUAXAEJSG-HYBUGGRVSA-O -1 0 702.773 0.570 1 30 KCEFRM N[C@@H](CS)C(=O)S[C@@H]1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O ZINC000028099557 561901363 /nfs/dbraw/zinc/90/13/63/561901363.db2.gz VFOWLKWBRPWFMD-HRCADAONSA-N -1 0 650.517 0.405 1 30 KCEFRM N[C@@H](CS)C(=O)S[C@H]1CC(=O)N(CCCC[C@@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O ZINC000028107173 561902431 /nfs/dbraw/zinc/90/24/31/561902431.db2.gz VFOWLKWBRPWFMD-XHSDSOJGSA-N -1 0 650.517 0.405 1 30 KCEFRM Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc4ccccc4)C(=O)NO)C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000028713634 561954093 /nfs/dbraw/zinc/95/40/93/561954093.db2.gz WYBGJFMKGROIBY-PMACEKPBSA-N -1 0 603.596 0.104 1 30 in-vivo KCEFRM 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/nfs/dbraw/zinc/95/62/91/561956291.db2.gz OLHGPNLGSLGOKX-GUDVDZBRSA-N -1 0 579.632 0.476 1 30 KCEFRM COc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3[C@@H](C(=O)[O-])CCC[C@H]3C(=O)[O-])cc2cc1OC ZINC000028756491 561956256 /nfs/dbraw/zinc/95/62/56/561956256.db2.gz OLHGPNLGSLGOKX-GBESFXJTSA-N -1 0 579.632 0.476 1 30 KCEFRM COc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3[C@@H](C(=O)[O-])CCC[C@H]3C(=O)[O-])cc2cc1OC ZINC000028756492 561956260 /nfs/dbraw/zinc/95/62/60/561956260.db2.gz OLHGPNLGSLGOKX-QRVBRYPASA-N -1 0 579.632 0.476 1 30 KCEFRM Cc1c2nc3c(c2c(C)c2cn(C)ccc12)[C@@]1(O[C@@H]2[C@@H](COP(=O)([O-])[O-])O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]2O1)C(=O)C=C3 ZINC000028764948 561959299 /nfs/dbraw/zinc/95/92/99/561959299.db2.gz WYOVEECIHYNYOQ-XCUUVMGVSA-O -1 0 597.497 0.852 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccnc(SCC[NH3+])n4)CS[C@H]23)n1 ZINC000028771242 561961491 /nfs/dbraw/zinc/96/14/91/561961491.db2.gz PSGRDWUCMSGFDT-LOBWNANLSA-N -1 0 548.632 0.171 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(CSCC[NH3+])cs4)CS[C@H]23)n1 ZINC000028771878 561961516 /nfs/dbraw/zinc/96/15/16/561961516.db2.gz QZPUTEPHHRWBSP-DWVKKRMSSA-N -1 0 567.700 0.979 1 30 KCEFRM Nc1nc(CSCC[NH3+])c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\[O-])c4cccc(N)n4)[C@H]3SC2)s1 ZINC000028771937 561961506 /nfs/dbraw/zinc/96/15/06/561961506.db2.gz YFXTYIKAIIFHLJ-HQGGCZRKSA-N -1 0 582.715 0.561 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cncc(SCC[NH3+])n4)CS[C@H]23)n1 ZINC000028772099 561961601 /nfs/dbraw/zinc/96/16/01/561961601.db2.gz PFOBYDJSBBSCGE-CDOVDWRASA-N -1 0 548.632 0.171 1 30 KCEFRM Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4snnc4CSCC[NH3+])CS[C@H]23)cs1 ZINC000028772201 561961637 /nfs/dbraw/zinc/96/16/37/561961637.db2.gz UARXIHHRTYOESR-UPRLUYEASA-N -1 0 574.717 0.435 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4snnc4CSCC[NH3+])CS[C@H]23)n1 ZINC000028772216 561961610 /nfs/dbraw/zinc/96/16/10/561961610.db2.gz KTAZPGCENAAJIN-BGZQYGJUSA-N -1 0 568.688 0.374 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nccnc4SCC[NH3+])CS[C@H]23)n1 ZINC000028772219 561961626 /nfs/dbraw/zinc/96/16/26/561961626.db2.gz HCEIVIYEVRQRDA-KQUDGDNTSA-N -1 0 548.632 0.171 1 30 KCEFRM Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(C(F)(F)F)cc2O)[C@@H](O)[C@H]1O ZINC000028865801 561973428 /nfs/dbraw/zinc/97/34/28/561973428.db2.gz RLPLRBIZBNISFV-CNEMSGBDSA-N -1 0 534.429 0.018 1 30 KCEFRM COC(=O)NCCn1ccc2c1ccc[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 ZINC000029062257 561996046 /nfs/dbraw/zinc/99/60/46/561996046.db2.gz TVFSBPYTPZAZQU-BEBYHIBPSA-O -1 0 708.155 0.610 1 30 KCEFRM CC(=O)NCCn1ccc2c1ccc[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 ZINC000029062415 561996041 /nfs/dbraw/zinc/99/60/41/561996041.db2.gz MFMMGCABOPJGKO-XUGXFUNTSA-O -1 0 692.156 0.390 1 30 KCEFRM C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCOC(N)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-] ZINC000029062969 561996204 /nfs/dbraw/zinc/99/62/04/561996204.db2.gz KHIJUHYMYTZKPL-GSHKUKMTSA-O -1 0 694.128 0.349 1 30 KCEFRM C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCO)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-] ZINC000029063275 561996223 /nfs/dbraw/zinc/99/62/23/561996223.db2.gz YHAYBGADCLYBFN-IGAIAZIGSA-O -1 0 651.103 0.246 1 30 KCEFRM C[NH2+]CCCn1c(=N)cc2n(CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)C(=NO[C@@H](C)C(=O)[O-])c5nc(N)sc5Cl)[C@H]4SC3)cccc1-2 ZINC000029063456 561996169 /nfs/dbraw/zinc/99/61/69/561996169.db2.gz FVLVFMTURSYDIW-GNRRVYMZSA-O -1 0 693.188 0.445 1 30 KCEFRM C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4C)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-] ZINC000029063613 561996296 /nfs/dbraw/zinc/99/62/96/561996296.db2.gz PEUIUNDJINBMGF-QYKPFYJDSA-O -1 0 621.077 0.791 1 30 KCEFRM C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4[nH]ccc43)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-] ZINC000029063766 561996309 /nfs/dbraw/zinc/99/63/09/561996309.db2.gz LOHVBOYFJHWVRN-SENQOKIOSA-O -1 0 607.050 0.780 1 30 KCEFRM CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])C3 ZINC000029126024 561998286 /nfs/dbraw/zinc/99/82/86/561998286.db2.gz PHKDXBRYQQCBAI-RUHZZDLRSA-N -1 0 500.552 0.085 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(CSCC[NH3+])ns4)CS[C@H]23)n1 ZINC000029202933 562004799 /nfs/dbraw/zinc/00/47/99/562004799.db2.gz FBEPUYDDOCDHQO-BGZQYGJUSA-N -1 0 568.688 0.374 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccncc4CSCC[NH3+])CS[C@H]23)n1 ZINC000029203408 562004740 /nfs/dbraw/zinc/00/47/40/562004740.db2.gz SNFBKZNBHQDMFE-VFYRPSQSSA-N -1 0 561.671 0.917 1 30 KCEFRM COc1nc(CSCC[NH3+])c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\[O-])c4cccc(N)n4)[C@H]3SC2)s1 ZINC000029204442 562004910 /nfs/dbraw/zinc/00/49/10/562004910.db2.gz DERNZEIDLSNLQL-LOBWNANLSA-N -1 0 597.726 0.988 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(SCCC[NH3+])ns4)CS[C@H]23)n1 ZINC000029205778 562005040 /nfs/dbraw/zinc/00/50/40/562005040.db2.gz LCGFNFXTGZFGAN-OOBLCDADSA-N -1 0 568.688 0.623 1 30 KCEFRM Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(SCC[NH3+])ns4)CS[C@H]23)n1 ZINC000029206011 562005168 /nfs/dbraw/zinc/00/51/68/562005168.db2.gz VXGVOOQIMFVKFG-ZQJCLXBRSA-N -1 0 554.661 0.233 1 30 KCEFRM CO/N=C(\C(=O)N[C@H]1CN2CC(/C=N/OCCc3ccccc3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000029224084 562007713 /nfs/dbraw/zinc/00/77/13/562007713.db2.gz AWOXPHOGZGQSSD-PIVDQBIDSA-N -1 0 513.536 0.217 1 30 KCEFRM CCOP(=O)(OCC)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1 ZINC000029229125 562009005 /nfs/dbraw/zinc/00/90/05/562009005.db2.gz WLMRDUTUXSRZEW-DKIWAFKASA-N -1 0 502.446 0.196 1 30 KCEFRM Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cnns4)SC[C@H]23)cs1 ZINC000029338234 562014636 /nfs/dbraw/zinc/01/46/36/562014636.db2.gz ARXFMMAJZCTMKE-JEYGXNPXSA-N -1 0 638.691 0.133 1 30 KCEFRM Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nncs4)SC[C@H]23)cs1 ZINC000029345944 562016263 /nfs/dbraw/zinc/01/62/63/562016263.db2.gz NNORZJGETJQMEP-ZWALUWNASA-N -1 0 638.691 0.133 1 30 KCEFRM C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c([O-])c(C(=O)NCCO)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC ZINC000029402494 562019995 /nfs/dbraw/zinc/01/99/95/562019995.db2.gz LEGZFIYQXZSDDS-RKCFAAOBSA-N -1 0 550.517 0.078 1 30 KCEFRM COC(=O)[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029477195 562026550 /nfs/dbraw/zinc/02/65/50/562026550.db2.gz IVPIMSRYBHMQTB-SEYBBRIVSA-N -1 0 541.600 0.896 1 30 KCEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1 ZINC000029477453 562026667 /nfs/dbraw/zinc/02/66/67/562026667.db2.gz BJBVSAWBRDMDTQ-OAQYLSRUSA-N -1 0 573.657 0.700 1 30 KCEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 ZINC000029480550 562027263 /nfs/dbraw/zinc/02/72/63/562027263.db2.gz ZHVKSFRIAUDAIH-QGZVFWFLSA-N -1 0 508.582 0.459 1 30 KCEFRM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C3\CCN(CC(F)(F)F)C3=O)CS[C@H]12)c1csc(N)n1 ZINC000029488311 562028802 /nfs/dbraw/zinc/02/88/02/562028802.db2.gz IXTLUSLXOQWDHU-ZJKQKGKDSA-N -1 0 560.536 0.535 1 30 KCEFRM Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1 ZINC000029549551 562030729 /nfs/dbraw/zinc/03/07/29/562030729.db2.gz TVXIDUUHQPOBSD-BJULWVOQSA-N -1 0 592.553 0.875 1 30 KCEFRM Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ncccn4)CC[C@H]23)cs1 ZINC000029567497 562034681 /nfs/dbraw/zinc/03/46/81/562034681.db2.gz WXSMEXSLHGMAOK-DTXIJPRKSA-N -1 0 507.529 0.783 1 30 KCEFRM Cn1ccnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)[C@H]2CC1 ZINC000029568726 562035070 /nfs/dbraw/zinc/03/50/70/562035070.db2.gz RDJAWRSCDQCSMI-OMPMZXQYSA-N -1 0 509.545 0.727 1 30 KCEFRM Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nccnc4N)CC[C@H]23)cs1 ZINC000029570481 562035623 /nfs/dbraw/zinc/03/56/23/562035623.db2.gz HTFJFBCZNKADJX-LFTSQMOKSA-N -1 0 522.544 0.366 1 30 KCEFRM NS(=O)(=O)c1nnc(NC(=O)CC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000034718042 562040325 /nfs/dbraw/zinc/04/03/25/562040325.db2.gz BMZKCTYVBYFWRQ-UHFFFAOYSA-N -1 0 533.376 0.859 1 30 KCEFRM CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)Cc1nnn[n-]1 ZINC000036380869 562059748 /nfs/dbraw/zinc/05/97/48/562059748.db2.gz WPNCWRFIAFXZPA-QANKJYHBSA-N -1 0 501.979 0.822 1 30 KCEFRM CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1 ZINC000038139838 562062562 /nfs/dbraw/zinc/06/25/62/562062562.db2.gz CXHKZHZLDMQGFF-MVTUETPCSA-N -1 0 513.608 0.458 1 30 KCEFRM Nc1ncnc2c1ncn2[C@H]1O[C@@H](CNS(=O)(=O)[N-]C(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)[C@H](O)[C@@H]1O ZINC000038142074 562063355 /nfs/dbraw/zinc/06/33/55/562063355.db2.gz PMAWDLFTQOAPTC-QPVPLRCMSA-N -1 0 611.572 0.723 1 30 KCEFRM 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 ZINC000040801136 562079846 /nfs/dbraw/zinc/07/98/46/562079846.db2.gz UBFMNBAHQXBESN-WWJWCPLUSA-N -1 0 511.622 0.206 1 30 KCEFRM Nc1nc(-n2cc(C3CCCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000042804738 562088961 /nfs/dbraw/zinc/08/89/61/562088961.db2.gz YPQFGJKEAGRQTN-AGFSROSKSA-N -1 0 615.629 0.628 1 30 KCEFRM C=C[C@H]1[C@@H](Cc2nc(C(=O)[O-])cc3c4ccccc4[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 ZINC000042834487 560085613 /nfs/dbraw/zinc/08/56/13/560085613.db2.gz APMZCJQXEGDAIT-HLXJJXSHSA-N -1 0 570.551 0.605 1 30 biogenic,in-vitro KCEFRM CCOC(=O)CSC1=C(SCC(=O)OCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043100573 562645913 /nfs/dbraw/zinc/64/59/13/562645913.db2.gz PLSZRKQGMHVNKX-VNQXTQTCSA-N -1 0 593.680 0.353 1 30 KCEFRM CCOC(=O)CSC1=C(SCC(=O)OCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043100577 562645901 /nfs/dbraw/zinc/64/59/01/562645901.db2.gz PLSZRKQGMHVNKX-XMTJMIHESA-N -1 0 593.680 0.353 1 30 KCEFRM Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000044305293 562653426 /nfs/dbraw/zinc/65/34/26/562653426.db2.gz MHPICZYVLKMYFB-OALHLCOBSA-N -1 0 566.552 0.399 1 30 KCEFRM CCCCCCc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c(N)n2)nn1 ZINC000044306072 562653644 /nfs/dbraw/zinc/65/36/44/562653644.db2.gz XLKUGBYDOUGKMB-AGFSROSKSA-N -1 0 617.645 0.703 1 30 KCEFRM Nc1nc(-n2cc(C3CCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000044351448 562654702 /nfs/dbraw/zinc/65/47/02/562654702.db2.gz RRBSXVBEWIMXIL-DYVMYPEFSA-N -1 0 601.602 0.238 1 30 KCEFRM C=C[C@@H]1[C@H](Cc2nc(C(=O)[O-])cc3c4cc(O)ccc4[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 ZINC000044351601 562654761 /nfs/dbraw/zinc/65/47/61/562654761.db2.gz HFPKTEZZZRPDQU-FAEAJWQNSA-N -1 0 586.550 0.311 1 30 KCEFRM C=C[C@H]1[C@H](Cc2nc(C(=O)[O-])cc3c4cc(O)ccc4[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 ZINC000044351603 562654794 /nfs/dbraw/zinc/65/47/94/562654794.db2.gz HFPKTEZZZRPDQU-NFUMWYTCSA-N -1 0 586.550 0.311 1 30 KCEFRM C=C[C@@H]1[C@@H](Cc2nc(C(=O)[O-])cc3c4cc(O)ccc4[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 ZINC000044351605 562654771 /nfs/dbraw/zinc/65/47/71/562654771.db2.gz HFPKTEZZZRPDQU-UAZNCBTESA-N -1 0 586.550 0.311 1 30 KCEFRM C=C[C@H]1[C@@H](Cc2nc(C(=O)[O-])cc3c4cc(O)ccc4[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 ZINC000044351607 562654781 /nfs/dbraw/zinc/65/47/81/562654781.db2.gz HFPKTEZZZRPDQU-UQEVZVBMSA-N -1 0 586.550 0.311 1 30 biogenic,in-vitro KCEFRM Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000044351971 562654924 /nfs/dbraw/zinc/65/49/24/562654924.db2.gz CSMBFVQVRVUQMI-CXIOKZBNSA-N -1 0 542.530 0.667 1 30 KCEFRM C=C[C@@H]1[C@H](Cc2nc(C(=O)[O-])cc3c4ccccc4[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 ZINC000044352006 562654953 /nfs/dbraw/zinc/65/49/53/562654953.db2.gz APMZCJQXEGDAIT-HPFOYPDHSA-N -1 0 570.551 0.605 1 30 KCEFRM CC(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000044386367 562655835 /nfs/dbraw/zinc/65/58/35/562655835.db2.gz UWIIJUGJGZOVGE-VGKBRBPRSA-N -1 0 522.540 0.485 1 30 KCEFRM O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCC2)[C@H](O)[C@@H]1O)c1ccccc1O ZINC000044386429 562655877 /nfs/dbraw/zinc/65/58/77/562655877.db2.gz CQYGLLXCZMFMHJ-VGKBRBPRSA-N -1 0 520.524 0.382 1 30 KCEFRM C=C(CCC(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)c1ccccc1C(=O)OC ZINC000044405136 562656629 /nfs/dbraw/zinc/65/66/29/562656629.db2.gz IWGBULMTRSFHMU-CIVUBGFFSA-N -1 0 562.561 0.526 1 30 KCEFRM Nc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000044430764 562657640 /nfs/dbraw/zinc/65/76/40/562657640.db2.gz XMAYIBPCJGAILC-AGFSROSKSA-N -1 0 609.581 0.247 1 30 KCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(C#Cc5ccccn5)c4C[C@H]3C[C@@H]12 ZINC000049626460 562667236 /nfs/dbraw/zinc/66/72/36/562667236.db2.gz ABVDIGBHWKEYFA-RRCLDEQNSA-N -1 0 515.522 0.915 1 30 KCEFRM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000049756316 562674933 /nfs/dbraw/zinc/67/49/33/562674933.db2.gz PHEKOAFZYKXOSK-QORCZRPOSA-N -1 0 724.903 0.222 1 30 KCEFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(C)C)C(=O)[O-] ZINC000049756329 562674950 /nfs/dbraw/zinc/67/49/50/562674950.db2.gz UUJOBTMHLMQBFT-FAWUNYRSSA-N -1 0 726.944 0.770 1 30 KCEFRM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)[C@@H](C)O)C(=O)[O-] ZINC000049756537 562675136 /nfs/dbraw/zinc/67/51/36/562675136.db2.gz ZUUMNMIPLVMHIK-SRVIBMTNSA-N -1 0 738.930 0.611 1 30 KCEFRM CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000049756809 562675260 /nfs/dbraw/zinc/67/52/60/562675260.db2.gz IHHCHWXXUYLTNA-HJOGWXRNSA-N -1 0 694.877 0.861 1 30 KCEFRM CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(C)C)C(=O)[O-] ZINC000049756936 562675294 /nfs/dbraw/zinc/67/52/94/562675294.db2.gz QOMZJCAMVYHQBC-BERHBOFZSA-N -1 0 680.850 0.471 1 30 KCEFRM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049757028 562675454 /nfs/dbraw/zinc/67/54/54/562675454.db2.gz JSIIIPQXJKLXML-ZFNTWAKESA-N -1 0 738.930 0.611 1 30 KCEFRM CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049757150 562675626 /nfs/dbraw/zinc/67/56/26/562675626.db2.gz OKONISRGKQFZPA-GIWFOOJOSA-N -1 0 724.903 0.222 1 30 KCEFRM CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]2O)c(N)n1 ZINC000049771166 562677968 /nfs/dbraw/zinc/67/79/68/562677968.db2.gz UTPPILOHDMJGIZ-OSQUDBTFSA-N -1 0 539.615 0.161 1 30 KCEFRM CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]2O)c(N)n1 ZINC000049771167 562677996 /nfs/dbraw/zinc/67/79/96/562677996.db2.gz UTPPILOHDMJGIZ-DWQVYQSMSA-N -1 0 539.615 0.161 1 30 KCEFRM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000049774431 562678619 /nfs/dbraw/zinc/67/86/19/562678619.db2.gz KBYPXIYSVBIRRP-KMAVCZJNSA-N -1 0 732.886 0.170 1 30 KCEFRM CCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCC(=O)[O-] ZINC000049793772 562685181 /nfs/dbraw/zinc/68/51/81/562685181.db2.gz RKTOGZNWENBSHG-BDURSJLSSA-N -1 0 562.701 0.970 1 30 KCEFRM CCCCCCCCCCCCCCNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCC(=O)[O-] ZINC000049793773 562685197 /nfs/dbraw/zinc/68/51/97/562685197.db2.gz RKTOGZNWENBSHG-YFUUHSLBSA-N -1 0 562.701 0.970 1 30 KCEFRM CCCC[C@H](NC(=O)[C@H](CCCNC(N)=[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 ZINC000049820708 562686966 /nfs/dbraw/zinc/68/69/66/562686966.db2.gz BNOFBACKJNORRA-SFGHOJMLSA-N -1 0 689.811 0.223 1 30 KCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2ccc(S(N)(=O)=O)cc2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12 ZINC000049947014 562695670 /nfs/dbraw/zinc/69/56/70/562695670.db2.gz KTJNLOLPCDZHHY-SEGFXJNISA-N -1 0 628.660 0.134 1 30 KCEFRM Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000053246821 562696944 /nfs/dbraw/zinc/69/69/44/562696944.db2.gz KTWHNZSXOQKUKB-UVLLPENVSA-N -1 0 557.545 0.743 1 30 KCEFRM Cc1cccc(-c2cn(-c3nc4c(ncn4[C@@H]4O[C@H](COS(=O)(=O)[N-]C(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c(N)n3)nn2)c1 ZINC000058538135 562698790 /nfs/dbraw/zinc/69/87/90/562698790.db2.gz UFDFDPBRRIOTCL-GUQHISFFSA-N -1 0 623.608 0.556 1 30 KCEFRM Cc1ccc(-c2cn(-c3nc4c(ncn4[C@@H]4O[C@H](COS(=O)(=O)[N-]C(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c(N)n3)nn2)cc1 ZINC000058568420 562699461 /nfs/dbraw/zinc/69/94/61/562699461.db2.gz LDSHXQALDCKSQV-GUQHISFFSA-N -1 0 623.608 0.556 1 30 KCEFRM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/CNC(=O)c3cccnc3)CS[C@H]12)c1csc(N)n1 ZINC000058602990 562700896 /nfs/dbraw/zinc/70/08/96/562700896.db2.gz LZHSGHUVBIDBJK-RUIBIZCFSA-N -1 0 543.587 0.196 1 30 KCEFRM C[NH+](C)[C@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12 ZINC000064637543 562708914 /nfs/dbraw/zinc/70/89/14/562708914.db2.gz HMEYVGGHISAPJR-PCFNAKNGSA-N -1 0 527.574 0.470 1 30 KCEFRM C[NH+](C)[C@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000064693594 562708998 /nfs/dbraw/zinc/70/89/98/562708998.db2.gz HMEYVGGHISAPJR-IRFRORPLSA-N -1 0 527.574 0.470 1 30 KCEFRM 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 ZINC000066112617 562712061 /nfs/dbraw/zinc/71/20/61/562712061.db2.gz BCMBPGATOULNII-RCLXAOJMSA-N -1 0 506.943 0.991 1 30 KCEFRM CC(C)Nc1nc(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 ZINC000066123253 562712453 /nfs/dbraw/zinc/71/24/53/562712453.db2.gz BZWQMLMGFBFOPX-RCLXAOJMSA-N -1 0 506.943 0.989 1 30 KCEFRM COCCNc1nc(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 ZINC000066123262 562712448 /nfs/dbraw/zinc/71/24/48/562712448.db2.gz YKNDFWYLERMKTH-RCLXAOJMSA-N -1 0 522.942 0.227 1 30 KCEFRM CN1CCC[C@H]1C(=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 ZINC000068246927 562716181 /nfs/dbraw/zinc/71/61/81/562716181.db2.gz IXMIZHVJXGKPJI-HMFHYXQTSA-N -1 0 558.563 0.292 1 30 KCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(CN6CCC6)ccc5c(OC[C@H](O)CO)c4C[C@H]3C[C@@H]12 ZINC000071281803 562716734 /nfs/dbraw/zinc/71/67/34/562716734.db2.gz YTWAQHCXMCQRCC-RDYINLOKSA-N -1 0 623.659 0.212 1 30 KCEFRM 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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)c5ccccn5)cc(F)c4C[C@H]3C[C@@H]12 ZINC000084688834 562749267 /nfs/dbraw/zinc/74/92/67/562749267.db2.gz HIHXIYCGATYOSK-QWIKYHFJSA-N -1 0 552.515 0.907 1 30 KCEFRM Cn1cccc1C(=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 ZINC000084688835 562749265 /nfs/dbraw/zinc/74/92/65/562749265.db2.gz VZHQRJHTDPMZKE-QWIKYHFJSA-N -1 0 554.531 0.851 1 30 KCEFRM CN1CCCC[C@H]1C(=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 ZINC000084689518 562749382 /nfs/dbraw/zinc/74/93/82/562749382.db2.gz NFEIUKAEVZXXHF-CQBHUNIESA-N -1 0 572.590 0.683 1 30 KCEFRM CN1CC(F)(F)C[C@H]1C(=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 ZINC000084722647 562751028 /nfs/dbraw/zinc/75/10/28/562751028.db2.gz COUDUTBGRGXVQN-SYVWHHCJSA-N -1 0 594.543 0.538 1 30 KCEFRM 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ZINC000084758393 562752611 /nfs/dbraw/zinc/75/26/11/562752611.db2.gz RNVQLQQCEKLKEH-NTGZHLISSA-N -1 0 552.620 0.449 1 30 KCEFRM Nc1nc(/C(=N/OC2CCCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nncs4)OC[C@H]23)ns1 ZINC000084758394 562752597 /nfs/dbraw/zinc/75/25/97/562752597.db2.gz RLMVFKPYYYURQB-ACQAYVRCSA-N -1 0 566.647 0.840 1 30 KCEFRM CC(C)CC[NH2+]C[C@]1(O)[C@H](Oc2ccc3c(c2)oc(C(N)=O)c(-c2ccc(O)cc2)c3=O)O[C@H](C(=O)[O-])[C@@H](O)[C@@]1(O)C=O ZINC000085491322 565126892 /nfs/dbraw/zinc/12/68/92/565126892.db2.gz WCPDOQNEEJRGAQ-UPUKVBQESA-N -1 0 600.577 0.111 1 30 biogenic,in-vitro KCEFRM C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=c5[nH]c(C(C)C)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507222 565131234 /nfs/dbraw/zinc/13/12/34/565131234.db2.gz IODFWXCYESQYGE-FNCCJCSBSA-N -1 0 616.684 0.109 1 30 biogenic,in-vitro KCEFRM C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc([C@H](C)C5CCCC5)[nH]c4=C(CCCO)O3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507260 565131118 /nfs/dbraw/zinc/13/11/18/565131118.db2.gz DSVYDTWGAQPSFC-MHJFVPHVSA-N -1 0 644.738 0.745 1 30 biogenic,in-vitro KCEFRM C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]23OC(CCCO)=c4[nH]ccc4=C2CC[C@@]1(O)[C@H]3O ZINC000085507266 565131149 /nfs/dbraw/zinc/13/11/49/565131149.db2.gz ONIQWOLGRNCYRO-GDBYUCHBSA-N -1 0 628.695 0.156 1 30 biogenic,in-vitro KCEFRM C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC=c5[nH]c(CC6CCCCC6)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507282 565131056 /nfs/dbraw/zinc/13/10/56/565131056.db2.gz DJQYQCXGBIPSOQ-CIEVRRKFSA-N -1 0 612.696 0.965 1 30 biogenic,in-vitro KCEFRM C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc(C(C)C)[nH]c4=C(CCCO)O3)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507303 565131219 /nfs/dbraw/zinc/13/12/19/565131219.db2.gz VWLVKIHHSKATOC-WYIMYJLLSA-N -1 0 618.700 0.355 1 30 biogenic,in-vitro KCEFRM C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC=c5[nH]c(CC6CCCC6)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507306 291645980 /nfs/dbraw/zinc/64/59/80/291645980.db2.gz ZKDCDWUWPALORU-SENFQKBXSA-N -1 0 598.669 0.575 1 30 biogenic,in-vitro KCEFRM C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC=c5[nH]c(CCCC)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507316 560074377 /nfs/dbraw/zinc/07/43/77/560074377.db2.gz SVAYDCNHAGSHJD-UWNLTILPSA-N -1 0 572.631 0.185 1 30 biogenic,in-vitro KCEFRM C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]23OC=c4[nH]ccc4=C2CC[C@@]1(O)[C@H]3O ZINC000085507332 291645971 /nfs/dbraw/zinc/64/59/71/291645971.db2.gz IBCNTSLAGGMHHQ-YNAIGKNMSA-N -1 0 570.615 0.013 1 30 biogenic,in-vitro KCEFRM C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3cc(C(C)C)[nH]c3=CO2)[C@H](O)[C@H]1O ZINC000085507345 560074366 /nfs/dbraw/zinc/07/43/66/560074366.db2.gz IVLOUYQFLLACAR-YKDFITJZSA-N -1 0 586.658 0.602 1 30 biogenic,in-vitro KCEFRM C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3cc[nH]c3=CO2)[C@H](O)[C@]1(O)CC ZINC000085507363 560074361 /nfs/dbraw/zinc/07/43/61/560074361.db2.gz OFPWXOLHJZNKJS-VFQZHOAFSA-N -1 0 572.631 0.259 1 30 biogenic,in-vitro KCEFRM C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)CCCc2ccccc2)CC=C(C(=O)OC)[C@H]1CC(=O)[O-] ZINC000085507380 291645967 /nfs/dbraw/zinc/64/59/67/291645967.db2.gz TZRRLZPXDRINDG-XYYDYTNNSA-N -1 0 520.575 0.961 1 30 biogenic,in-vitro KCEFRM CC(=O)[C@@H]1CC(=CC=[N+]2c3cc(O[C@H]4O[C@@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3C[C@H]2C(=O)[O-])C=C(C(=O)[O-])N1 ZINC000085507410 565130986 /nfs/dbraw/zinc/13/09/86/565130986.db2.gz IZLVLUKKPLOXLU-JYGWCDMSSA-O -1 0 695.654 0.111 1 30 biogenic,in-vitro KCEFRM COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC3(CCCC3)[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)N)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000085509216 565133422 /nfs/dbraw/zinc/13/34/22/565133422.db2.gz BQFBNADYCICXHX-XJFONWTHSA-N -1 0 682.679 0.568 1 30 biogenic,in-vitro KCEFRM COc1ccc2c(c1OCCO)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000085509365 291674426 /nfs/dbraw/zinc/67/44/26/291674426.db2.gz KVKDCULCKVFABK-SDJFDGOUSA-N -1 0 614.556 0.006 1 30 biogenic,in-vitro KCEFRM COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000085509406 560074152 /nfs/dbraw/zinc/07/41/52/560074152.db2.gz CTZSNIJMTSGKPV-BHHIKKDQSA-N -1 0 584.530 0.643 1 30 biogenic,in-vitro KCEFRM COc1cc(CCC(=O)CC(=O)C=Cc2ccc(O[C@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099054 560062684 /nfs/dbraw/zinc/06/26/84/560062684.db2.gz QYWZQEYZIUHGJW-QMKVOJDHSA-N -1 0 546.525 0.855 1 30 biogenic,in-vitro KCEFRM COc1cc(CCC(=O)CC(=O)C=Cc2ccc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099056 560062712 /nfs/dbraw/zinc/06/27/12/560062712.db2.gz QYWZQEYZIUHGJW-YRAPCOOESA-N -1 0 546.525 0.855 1 30 biogenic,in-vitro KCEFRM COc1cc(CCC(=O)CC(=O)C=Cc2ccc(O[C@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000095099059 374856502 /nfs/dbraw/zinc/85/65/02/374856502.db2.gz QYWZQEYZIUHGJW-BWLPQLIMSA-N -1 0 546.525 0.855 1 30 biogenic,in-vitro KCEFRM COc1cc(CCC(=O)CC(=O)C=Cc2ccc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000095099060 560062729 /nfs/dbraw/zinc/06/27/29/560062729.db2.gz QYWZQEYZIUHGJW-OEHSYVGZSA-N -1 0 546.525 0.855 1 30 biogenic,in-vitro KCEFRM CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000095535714 562753790 /nfs/dbraw/zinc/75/37/90/562753790.db2.gz MALIQHFKCOOFDW-CQJMVLFOSA-N -1 0 781.955 0.178 1 30 KCEFRM CCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)[O-])NC(=O)[C@H](C)NC1=O ZINC000095536884 562754267 /nfs/dbraw/zinc/75/42/67/562754267.db2.gz BBJHELNTIOLLEK-JGDSEPPRSA-N -1 0 768.865 0.695 1 30 KCEFRM CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095537344 562754339 /nfs/dbraw/zinc/75/43/39/562754339.db2.gz HCRJSWUKMRFVLS-SAXXBWJFSA-N -1 0 751.929 0.105 1 30 KCEFRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000095537384 562754363 /nfs/dbraw/zinc/75/43/63/562754363.db2.gz RTNRWVDNRCBFCB-LJWNLINESA-N -1 0 758.920 0.419 1 30 KCEFRM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000095537453 562754377 /nfs/dbraw/zinc/75/43/77/562754377.db2.gz PURGLKQQFVZEKH-CQJMVLFOSA-N -1 0 765.956 0.495 1 30 KCEFRM CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000095537492 562754394 /nfs/dbraw/zinc/75/43/94/562754394.db2.gz OZTFVIRBJDKEQJ-CQJMVLFOSA-N -1 0 765.956 0.495 1 30 KCEFRM C=CC[C@H](NC(=O)C(NS(=O)(=O)N1CCOCC1)=C([O-])c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1 ZINC000095542108 562756522 /nfs/dbraw/zinc/75/65/22/562756522.db2.gz YXCQESFVPGIRPO-AWCRTANDSA-N -1 0 768.881 0.573 1 30 KCEFRM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-] ZINC000095543245 562757133 /nfs/dbraw/zinc/75/71/33/562757133.db2.gz ICGIKYKOXHUXHW-OBXRUURASA-N -1 0 758.924 0.656 1 30 KCEFRM NC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1 ZINC000095545538 562758153 /nfs/dbraw/zinc/75/81/53/562758153.db2.gz OQOJEUFFKHUBCQ-MJZMRZDISA-N -1 0 813.803 0.116 1 30 KCEFRM CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)[O-])NC1=O ZINC000095550512 562760237 /nfs/dbraw/zinc/76/02/37/562760237.db2.gz PONUPXIUIVHVKX-SIMWSORWSA-N -1 0 836.025 0.882 1 30 KCEFRM CCOC(=O)c1cc(C)nc(SCc2cn(-c3ccc(O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(C(F)F)c3)nn2)c1C#N ZINC000095551000 562760293 /nfs/dbraw/zinc/76/02/93/562760293.db2.gz AUFQQGPZNBWECD-SZSBFUAESA-N -1 0 736.707 0.777 1 30 KCEFRM CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc32)NC(=O)[C@@H](C(C)C)NC1=O ZINC000095564993 562764538 /nfs/dbraw/zinc/76/45/38/562764538.db2.gz ZAKOLOWBBBGFHG-YHWCJKPGSA-N -1 0 667.789 0.798 1 30 KCEFRM CC(C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc32)NC1=O ZINC000095565171 562764602 /nfs/dbraw/zinc/76/46/02/562764602.db2.gz BFPMHXBUFKGOAP-CLOLZIAHSA-N -1 0 621.695 0.313 1 30 KCEFRM CCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](NC(=O)C[NH3+])C(N)=O)C(=O)[O-])C(=O)[O-] ZINC000095565256 562764590 /nfs/dbraw/zinc/76/45/90/562764590.db2.gz BGGBQBAMDUCKFN-CLAROIROSA-N -1 0 628.768 0.430 1 30 in-man KCEFRM CCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](NC(=O)C[NH3+])C(N)=O)C(=O)[O-])C(=O)[O-] ZINC000095565257 562764586 /nfs/dbraw/zinc/76/45/86/562764586.db2.gz BGGBQBAMDUCKFN-CIAFKFPVSA-N -1 0 628.768 0.430 1 30 in-man KCEFRM CCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)C[NH3+])C(N)=O)C(=O)[O-])C(=O)[O-] ZINC000095565258 562764606 /nfs/dbraw/zinc/76/46/06/562764606.db2.gz BGGBQBAMDUCKFN-YUMYIRISSA-N -1 0 628.768 0.430 1 30 in-man KCEFRM CCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](NC(=O)C[NH3+])C(N)=O)C(=O)[O-])C(=O)[O-] ZINC000095565259 562764588 /nfs/dbraw/zinc/76/45/88/562764588.db2.gz BGGBQBAMDUCKFN-GXRSIYKFSA-N -1 0 628.768 0.430 1 30 in-man KCEFRM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000095597180 562777218 /nfs/dbraw/zinc/77/72/18/562777218.db2.gz 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CN(C)c1cc(NC(=O)CNCc2ccccn2)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-] ZINC000100016957 562806115 /nfs/dbraw/zinc/80/61/15/562806115.db2.gz RZLNVAZBTMDQSX-QEAFWGBKSA-N -1 0 620.663 0.153 1 30 KCEFRM CN(C)c1cc(NC(=O)CNCc2ccccn2)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-] ZINC000100016960 562806139 /nfs/dbraw/zinc/80/61/39/562806139.db2.gz RZLNVAZBTMDQSX-HSHSVZRESA-N -1 0 620.663 0.153 1 30 KCEFRM CN(C)c1cc(NC(=O)CNCc2ccccn2)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-] ZINC000100016965 562806124 /nfs/dbraw/zinc/80/61/24/562806124.db2.gz RZLNVAZBTMDQSX-AYVLLITBSA-N -1 0 620.663 0.153 1 30 KCEFRM CN(C)c1cc(NC(=O)CNCc2ccccn2)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-] ZINC000100016970 562806153 /nfs/dbraw/zinc/80/61/53/562806153.db2.gz RZLNVAZBTMDQSX-IRBJOYOSSA-N -1 0 620.663 0.153 1 30 KCEFRM CCSC[C@H]1c2cccc(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 ZINC000100754132 562807400 /nfs/dbraw/zinc/80/74/00/562807400.db2.gz UOXCZKZLFAZKJN-XKZJRHFXSA-N -1 0 504.561 0.386 1 30 KCEFRM CCSC[C@H]1c2cccc(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 ZINC000100754137 562807359 /nfs/dbraw/zinc/80/73/59/562807359.db2.gz UOXCZKZLFAZKJN-KVQNNLNTSA-N -1 0 504.561 0.386 1 30 KCEFRM CCSC[C@H]1c2cccc(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 ZINC000100754143 562807349 /nfs/dbraw/zinc/80/73/49/562807349.db2.gz UOXCZKZLFAZKJN-UNYFSSILSA-N -1 0 504.561 0.386 1 30 KCEFRM CCSC[C@H]1c2cccc(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 ZINC000100754148 562807384 /nfs/dbraw/zinc/80/73/84/562807384.db2.gz UOXCZKZLFAZKJN-UGTLXUGVSA-N -1 0 504.561 0.386 1 30 KCEFRM CC(C)SC[C@H]1c2cccc(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 ZINC000100754153 562807415 /nfs/dbraw/zinc/80/74/15/562807415.db2.gz PZDIQVQQLPUURG-MEAWFWQYSA-N -1 0 518.588 0.774 1 30 KCEFRM CC(C)SC[C@H]1c2cccc(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 ZINC000100754158 562807442 /nfs/dbraw/zinc/80/74/42/562807442.db2.gz PZDIQVQQLPUURG-ZDNRGFNQSA-N -1 0 518.588 0.774 1 30 KCEFRM CC(C)SC[C@H]1c2cccc(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 ZINC000100754163 562807526 /nfs/dbraw/zinc/80/75/26/562807526.db2.gz PZDIQVQQLPUURG-QMANMTJXSA-N -1 0 518.588 0.774 1 30 KCEFRM CC(C)SC[C@H]1c2cccc(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 ZINC000100754171 562807465 /nfs/dbraw/zinc/80/74/65/562807465.db2.gz PZDIQVQQLPUURG-KZBOSCHZSA-N -1 0 518.588 0.774 1 30 KCEFRM CCCSC[C@H]1c2cccc(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 ZINC000100754345 562807629 /nfs/dbraw/zinc/80/76/29/562807629.db2.gz KPKROMWIJQZOIM-MEAWFWQYSA-N -1 0 518.588 0.776 1 30 KCEFRM CCCSC[C@H]1c2cccc(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 ZINC000100754350 562807592 /nfs/dbraw/zinc/80/75/92/562807592.db2.gz KPKROMWIJQZOIM-ZDNRGFNQSA-N -1 0 518.588 0.776 1 30 KCEFRM CCCSC[C@H]1c2cccc(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 ZINC000100754355 562807569 /nfs/dbraw/zinc/80/75/69/562807569.db2.gz KPKROMWIJQZOIM-QMANMTJXSA-N -1 0 518.588 0.776 1 30 KCEFRM CCCSC[C@H]1c2cccc(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 ZINC000100754357 562807573 /nfs/dbraw/zinc/80/75/73/562807573.db2.gz KPKROMWIJQZOIM-KZBOSCHZSA-N -1 0 518.588 0.776 1 30 KCEFRM CN(C)c1cc(NC(=O)CN2CCCC2)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-] ZINC000100788579 562807913 /nfs/dbraw/zinc/80/79/13/562807913.db2.gz WAUWSWFWQJNRBC-AXFQPOKPSA-N -1 0 583.642 0.064 1 30 KCEFRM CN(C)c1cc(NC(=O)CN2CCCC2)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-] ZINC000100788580 562807895 /nfs/dbraw/zinc/80/78/95/562807895.db2.gz WAUWSWFWQJNRBC-UAGKTBOXSA-N -1 0 583.642 0.064 1 30 KCEFRM CN(C)c1cc(NC(=O)CN2CCCC2)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-] ZINC000100788582 562807874 /nfs/dbraw/zinc/80/78/74/562807874.db2.gz WAUWSWFWQJNRBC-OKYWTRNGSA-N -1 0 583.642 0.064 1 30 KCEFRM CN(C)c1cc(NC(=O)CN2CCCC2)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-] ZINC000100788583 562807990 /nfs/dbraw/zinc/80/79/90/562807990.db2.gz WAUWSWFWQJNRBC-WOTXACPJSA-N -1 0 583.642 0.064 1 30 KCEFRM CC(=O)Nc1cc(I)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 ZINC000100804434 562808019 /nfs/dbraw/zinc/80/80/19/562808019.db2.gz WWMYCPTUVNTELE-UCXGRLPRSA-N -1 0 597.362 0.527 1 30 KCEFRM CC(=O)Nc1cc(I)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 ZINC000100804435 562808020 /nfs/dbraw/zinc/80/80/20/562808020.db2.gz WWMYCPTUVNTELE-DMNANLGYSA-N -1 0 597.362 0.527 1 30 KCEFRM CC(=O)Nc1cc(I)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 ZINC000100804438 562808044 /nfs/dbraw/zinc/80/80/44/562808044.db2.gz WWMYCPTUVNTELE-IRDJJEOVSA-N -1 0 597.362 0.527 1 30 KCEFRM CC(=O)Nc1cc(I)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 ZINC000100804440 562808039 /nfs/dbraw/zinc/80/80/39/562808039.db2.gz WWMYCPTUVNTELE-RJWAUVOESA-N -1 0 597.362 0.527 1 30 KCEFRM 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)cc(I)c4C[C@H]3C[C@@H]12 ZINC000100805626 562808009 /nfs/dbraw/zinc/80/80/09/562808009.db2.gz PWFKUVOHCVXZMB-UZEMMFJPSA-N -1 0 583.335 0.137 1 30 KCEFRM 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)cc(I)c4C[C@H]3C[C@H]12 ZINC000100805627 562808030 /nfs/dbraw/zinc/80/80/30/562808030.db2.gz PWFKUVOHCVXZMB-HMNHCWPHSA-N -1 0 583.335 0.137 1 30 KCEFRM 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)cc(I)c4C[C@@H]3C[C@@H]12 ZINC000100805628 562808023 /nfs/dbraw/zinc/80/80/23/562808023.db2.gz PWFKUVOHCVXZMB-FOBAOHFUSA-N -1 0 583.335 0.137 1 30 KCEFRM 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)cc(I)c4C[C@@H]3C[C@H]12 ZINC000100805629 562808036 /nfs/dbraw/zinc/80/80/36/562808036.db2.gz PWFKUVOHCVXZMB-IUMGZUDFSA-N -1 0 583.335 0.137 1 30 KCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@H]3C[C@@H]12 ZINC000100805959 562808075 /nfs/dbraw/zinc/80/80/75/562808075.db2.gz BMDFMGNEMLYTBR-AYYJOUFOSA-N -1 0 555.325 0.151 1 30 KCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@H]3C[C@H]12 ZINC000100805962 562808078 /nfs/dbraw/zinc/80/80/78/562808078.db2.gz BMDFMGNEMLYTBR-PSUMMPEMSA-N -1 0 555.325 0.151 1 30 KCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@@H]3C[C@@H]12 ZINC000100805963 562808070 /nfs/dbraw/zinc/80/80/70/562808070.db2.gz BMDFMGNEMLYTBR-SLYCDPRLSA-N -1 0 555.325 0.151 1 30 KCEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@@H]3C[C@H]12 ZINC000100805967 562808066 /nfs/dbraw/zinc/80/80/66/562808066.db2.gz BMDFMGNEMLYTBR-WIHVLFRNSA-N -1 0 555.325 0.151 1 30 KCEFRM CCN(CC)c1cc(NC=O)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-] ZINC000100806842 562808090 /nfs/dbraw/zinc/80/80/90/562808090.db2.gz UCVNHXHUKZSICL-XMTOUCADSA-N -1 0 528.562 0.379 1 30 KCEFRM CCN(CC)c1cc(NC=O)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-] ZINC000100806843 562808052 /nfs/dbraw/zinc/80/80/52/562808052.db2.gz UCVNHXHUKZSICL-XEYSTTSPSA-N -1 0 528.562 0.379 1 30 KCEFRM CCN(CC)c1cc(NC=O)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-] ZINC000100806845 562808061 /nfs/dbraw/zinc/80/80/61/562808061.db2.gz UCVNHXHUKZSICL-CWFCVSJASA-N -1 0 528.562 0.379 1 30 KCEFRM CCN(CC)c1cc(NC=O)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-] ZINC000100806846 562808081 /nfs/dbraw/zinc/80/80/81/562808081.db2.gz UCVNHXHUKZSICL-CQYRGEEPSA-N -1 0 528.562 0.379 1 30 KCEFRM CC(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 ZINC000100867725 562808317 /nfs/dbraw/zinc/80/83/17/562808317.db2.gz SNMKEEKNQCMENE-NJVQZZDUSA-N -1 0 529.546 0.247 1 30 KCEFRM CC(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 ZINC000100867726 562808295 /nfs/dbraw/zinc/80/82/95/562808295.db2.gz SNMKEEKNQCMENE-UCZSALTESA-N -1 0 529.546 0.247 1 30 KCEFRM CC(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 ZINC000100867727 562808309 /nfs/dbraw/zinc/80/83/09/562808309.db2.gz SNMKEEKNQCMENE-LDJCAIMCSA-N -1 0 529.546 0.247 1 30 KCEFRM CC(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 ZINC000100867728 562808303 /nfs/dbraw/zinc/80/83/03/562808303.db2.gz SNMKEEKNQCMENE-XQSDHXOSSA-N -1 0 529.546 0.247 1 30 KCEFRM CC(=O)OC(C)(C)/C(C)=C/C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)C(=O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)[O-])OC[C@@]23[C@@H]14 ZINC000101127763 291647773 /nfs/dbraw/zinc/64/77/73/291647773.db2.gz HPJCIKYCFBCHLF-IVOVFOCPSA-N -1 0 592.594 0.750 1 30 biogenic,in-vitro KCEFRM CCN(CC)c1cc(NC(C)=O)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-] ZINC000101151260 562809530 /nfs/dbraw/zinc/80/95/30/562809530.db2.gz BGCCYPPGPUDFID-YDHSIQNHSA-N -1 0 542.589 0.769 1 30 KCEFRM CCN(CC)c1cc(NC(C)=O)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-] ZINC000101151261 562809505 /nfs/dbraw/zinc/80/95/05/562809505.db2.gz BGCCYPPGPUDFID-PTBBOXMLSA-N -1 0 542.589 0.769 1 30 KCEFRM CCN(CC)c1cc(NC(C)=O)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-] ZINC000101151263 562809489 /nfs/dbraw/zinc/80/94/89/562809489.db2.gz BGCCYPPGPUDFID-PNPVHGILSA-N -1 0 542.589 0.769 1 30 KCEFRM CCN(CC)c1cc(NC(C)=O)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-] ZINC000101151265 562809495 /nfs/dbraw/zinc/80/94/95/562809495.db2.gz BGCCYPPGPUDFID-LKRFUCJGSA-N -1 0 542.589 0.769 1 30 KCEFRM CN(C)c1cc(NC(=O)CN2CCCCC2)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-] ZINC000101194485 562809945 /nfs/dbraw/zinc/80/99/45/562809945.db2.gz FQDPUDFXYSIARF-ACRCKWAZSA-N -1 0 597.669 0.454 1 30 KCEFRM CN(C)c1cc(NC(=O)CN2CCCCC2)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-] ZINC000101194488 562809967 /nfs/dbraw/zinc/80/99/67/562809967.db2.gz FQDPUDFXYSIARF-QECBPRTPSA-N -1 0 597.669 0.454 1 30 KCEFRM CN(C)c1cc(NC(=O)CN2CCCCC2)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-] ZINC000101194490 562809957 /nfs/dbraw/zinc/80/99/57/562809957.db2.gz FQDPUDFXYSIARF-IKQIJGONSA-N -1 0 597.669 0.454 1 30 KCEFRM CN(C)c1cc(NC(=O)CN2CCCCC2)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-] ZINC000101194494 562809949 /nfs/dbraw/zinc/80/99/49/562809949.db2.gz FQDPUDFXYSIARF-CAEULZPPSA-N -1 0 597.669 0.454 1 30 KCEFRM CCCCCCCCOc1ccc(NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](O)C2)cc1 ZINC000101366050 562810400 /nfs/dbraw/zinc/81/04/00/562810400.db2.gz ABWVWFSSNXFYHC-IZOXLVKASA-N -1 0 510.584 0.932 1 30 KCEFRM CCCCCCCCOc1ccc(NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](O)C2)cc1 ZINC000101366053 562810409 /nfs/dbraw/zinc/81/04/09/562810409.db2.gz ABWVWFSSNXFYHC-XVLJBXDGSA-N -1 0 510.584 0.932 1 30 KCEFRM CC(C)CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)C(=O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)[O-])OC[C@@]23[C@@H]14 ZINC000101454459 562810752 /nfs/dbraw/zinc/81/07/52/562810752.db2.gz COWHTTGEYSMEQL-IELPQYESSA-N -1 0 508.520 0.509 1 30 KCEFRM C[C@H]1c2ccc(-c3ccc(N)cc3)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 ZINC000101501975 562811053 /nfs/dbraw/zinc/81/10/53/562811053.db2.gz WAFSKMWPCJPQOS-UQTHJIEPSA-N -1 0 535.553 0.902 1 30 KCEFRM C[C@H]1c2ccc(-c3ccc(N)cc3)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 ZINC000101501977 562811063 /nfs/dbraw/zinc/81/10/63/562811063.db2.gz WAFSKMWPCJPQOS-DNRWOCLQSA-N -1 0 535.553 0.902 1 30 KCEFRM C[C@H]1c2ccc(-c3ccc(N)cc3)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 ZINC000101501979 562811044 /nfs/dbraw/zinc/81/10/44/562811044.db2.gz WAFSKMWPCJPQOS-HJGHTYHLSA-N -1 0 535.553 0.902 1 30 KCEFRM C[C@H]1c2ccc(-c3ccc(N)cc3)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 ZINC000101501981 562811040 /nfs/dbraw/zinc/81/10/40/562811040.db2.gz WAFSKMWPCJPQOS-PSSMGRKLSA-N -1 0 535.553 0.902 1 30 KCEFRM CCN(CC)c1cc(NC(=O)CN(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-] ZINC000101758468 562812064 /nfs/dbraw/zinc/81/20/64/562812064.db2.gz DGAQWBGUCJJRJA-AXFQPOKPSA-N -1 0 585.658 0.310 1 30 KCEFRM CCN(CC)c1cc(NC(=O)CN(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-] ZINC000101758473 562812086 /nfs/dbraw/zinc/81/20/86/562812086.db2.gz DGAQWBGUCJJRJA-UAGKTBOXSA-N -1 0 585.658 0.310 1 30 KCEFRM CCN(CC)c1cc(NC(=O)CN(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-] ZINC000101758479 562812061 /nfs/dbraw/zinc/81/20/61/562812061.db2.gz DGAQWBGUCJJRJA-OKYWTRNGSA-N -1 0 585.658 0.310 1 30 KCEFRM CCN(CC)c1cc(NC(=O)CN(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-] ZINC000101758483 562812097 /nfs/dbraw/zinc/81/20/97/562812097.db2.gz DGAQWBGUCJJRJA-WOTXACPJSA-N -1 0 585.658 0.310 1 30 KCEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCOCC2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-] ZINC000103262385 562821602 /nfs/dbraw/zinc/82/16/02/562821602.db2.gz YEZGVOQVUZFCJW-GMOZWHLHSA-N -1 0 633.743 0.796 1 30 KCEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(N)=O)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-] ZINC000103262390 562821584 /nfs/dbraw/zinc/82/15/84/562821584.db2.gz NRLZJFNSEHIKQR-RZMOKTFGSA-N -1 0 563.652 0.423 1 30 KCEFRM CCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000143530207 562835116 /nfs/dbraw/zinc/83/51/16/562835116.db2.gz HEZKUAOKCGBTSF-QVXYZCAPSA-N -1 0 500.607 0.523 1 30 KCEFRM CC[C@]1(c2ccc(C#C[C@@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)NC(=O)NC1=O ZINC000146513910 562838641 /nfs/dbraw/zinc/83/86/41/562838641.db2.gz RWIZIWYAMRPNPD-IZZNHLLZSA-N -1 0 501.499 0.726 1 30 KCEFRM C[C@@H]1CN2c3c(cc4c(onc4N4C[C@H](/C=N/[O-])OC4=O)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000147992480 562839819 /nfs/dbraw/zinc/83/98/19/562839819.db2.gz HROBOUQRTFLYDF-NZEFXVQXSA-N -1 0 516.442 0.643 1 30 KCEFRM C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O ZINC000150351722 574049019 /nfs/dbraw/zinc/04/90/19/574049019.db2.gz FAFRRYBYQKPKSY-KBIMZEDXSA-N -1 0 789.239 0.510 1 30 endogenous,in-man KCEFRM C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O ZINC000150351723 574049009 /nfs/dbraw/zinc/04/90/09/574049009.db2.gz FAFRRYBYQKPKSY-AVQGHUJGSA-N -1 0 789.239 0.510 1 30 endogenous,in-man KCEFRM C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O ZINC000150351724 574049000 /nfs/dbraw/zinc/04/90/00/574049000.db2.gz FAFRRYBYQKPKSY-DAWKMEOISA-N -1 0 789.239 0.510 1 30 endogenous,in-man KCEFRM 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