smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C[C@]2(C(=O)N1[N-]S(=O)(=O)C(F)(F)F)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 ZINC000001493490 561676409 /nfs/dbraw/zinc/67/64/09/561676409.db2.gz MTKUZGPKKUTAED-LJQANCHMSA-N -1 0 578.294 2.122 1 0 KEAFRM COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@@H](NC(C)=O)[C@@H](C)O ZINC000001550374 561677454 /nfs/dbraw/zinc/67/74/54/561677454.db2.gz ZZQRMFHMBGYDNK-GJEGPGMTSA-N -1 0 511.425 2.016 1 0 KEAFRM CCCN1CN([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C)CS[C@@H]23)c2ccccc2)CSC1=S ZINC000001631927 561677990 /nfs/dbraw/zinc/67/79/90/561677990.db2.gz VXYWHKHEAVFWAM-MDYRTPRTSA-N -1 0 506.675 2.447 1 0 KEAFRM CCCN1CN([C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)CSC1=S ZINC000001631929 561678015 /nfs/dbraw/zinc/67/80/15/561678015.db2.gz DXSWMQGENGTFMW-NNFUDEMPSA-N -1 0 508.691 2.320 1 0 KEAFRM CC(C)N1CN([C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)CSC1=S ZINC000001631930 561678030 /nfs/dbraw/zinc/67/80/30/561678030.db2.gz MDXYRYAVESSDPS-NNFUDEMPSA-N -1 0 508.691 2.319 1 0 KEAFRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc3ncn(NC(=O)CNc4cc(OC)ccc4OC)c(=O)c3c2)c1 ZINC000001651079 561678491 /nfs/dbraw/zinc/67/84/91/561678491.db2.gz BONRGSXYWWXQEB-UHFFFAOYSA-N -1 0 569.596 2.414 1 0 KEAFRM CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3nc(C)n([N-]S(=O)(=O)c4ccc(NC(C)=O)cc4)c(=O)c3c2)cc1 ZINC000001651089 561678488 /nfs/dbraw/zinc/67/84/88/561678488.db2.gz YBSUTNRUYJLSIC-UHFFFAOYSA-N -1 0 584.636 2.355 1 0 KEAFRM CNC(=S)[N-]S(=O)(=O)c1cc2c(cc1OC)OCC[C@H]2CNC(=O)c1cc(Cl)ccc1OC ZINC000002005518 561680394 /nfs/dbraw/zinc/68/03/94/561680394.db2.gz XAJGHFVDPLJQQQ-LBPRGKRZSA-N -1 0 514.025 2.436 1 0 KEAFRM CNc1ccccc1C(=O)NCCCCCCNc1ncnc2c1ncn2[C@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@@H]1O ZINC000002529271 561681033 /nfs/dbraw/zinc/68/10/33/561681033.db2.gz WFMXDOAKLIEVEP-CWMLTSOLSA-N -1 0 561.536 2.044 1 0 KEAFRM CC(=O)Nc1ccc(Cc2nc3c([nH]2)n(C[C@@H]2C[C@@H]2C(=O)[O-])c(=O)n(Cc2ccccc2F)c3=O)cc1 ZINC000003819452 561683129 /nfs/dbraw/zinc/68/31/29/561683129.db2.gz SDHKGNDOYBQCIY-HKUYNNGSSA-N -1 0 505.506 2.344 1 0 KEAFRM CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(C)(C)C(=O)[O-])CSC1(C)C ZINC000003825453 561683294 /nfs/dbraw/zinc/68/32/94/561683294.db2.gz VIBQRYBYKVEMJI-YSIASYRMSA-N -1 0 521.680 2.171 1 0 KEAFRM Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccc(Cl)cc4)C(=O)[O-])cc3)cnc2n1 ZINC000003913967 561684394 /nfs/dbraw/zinc/68/43/94/561684394.db2.gz XVOYGLABRSZMKM-IBGZPJMESA-N -1 0 564.006 2.243 1 0 KEAFRM O=C1C[C@@]2(C(=O)N1[N-]S(=O)(=O)C(F)(F)F)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 ZINC000003915158 561684672 /nfs/dbraw/zinc/68/46/72/561684672.db2.gz MTKUZGPKKUTAED-IBGZPJMESA-N -1 0 578.294 2.122 1 0 KEAFRM NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)s1 ZINC000003924022 561686321 /nfs/dbraw/zinc/68/63/21/561686321.db2.gz JEPQZPNWWIREEX-UHFFFAOYSA-N -1 0 527.993 2.358 1 0 KEAFRM [NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000003924825 561686418 /nfs/dbraw/zinc/68/64/18/561686418.db2.gz AXRXFRGZPISJFC-HPAIXVDQSA-N -1 0 560.648 2.004 1 0 KEAFRM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CN1C(=O)c2cccc3cccc(c32)C1=O)[P@@](=O)([O-])O ZINC000003930582 561687381 /nfs/dbraw/zinc/68/73/81/561687381.db2.gz QRJYECFKPGZJHZ-SDHOMARFSA-N -1 0 594.605 2.417 1 0 KEAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)COC1=C(c2ccccc2)C(=O)OC1 ZINC000003930650 561687336 /nfs/dbraw/zinc/68/73/36/561687336.db2.gz RIPLFNCKMPTBAM-CPJSRVTESA-N -1 0 538.553 2.451 1 0 KEAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COC1=C(Cc2ccccc2)C(=O)OC1 ZINC000003930658 561687417 /nfs/dbraw/zinc/68/74/17/561687417.db2.gz FLHFXTRVTIRQSV-IDOVBLGQSA-N -1 0 623.659 2.041 1 0 KEAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cc2ccccc2cc1C(N)=O ZINC000003932702 561687920 /nfs/dbraw/zinc/68/79/20/561687920.db2.gz BFJVXKVRUWYCMH-LLIYUYTPSA-N -1 0 620.659 2.302 1 0 KEAFRM CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O ZINC000003932930 561687939 /nfs/dbraw/zinc/68/79/39/561687939.db2.gz KSIBLECLZAACGQ-PMACEKPBSA-N -1 0 556.645 2.393 1 0 KEAFRM CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1)n1ccnc(NCCCN2CCCC2=O)c1=O ZINC000003932931 561687867 /nfs/dbraw/zinc/68/78/67/561687867.db2.gz WZRDTXYFPUFFST-SFTDATJTSA-N -1 0 557.673 2.081 1 0 KEAFRM CCCCCNC(=O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000003933525 561688041 /nfs/dbraw/zinc/68/80/41/561688041.db2.gz BBHKAPAXYSPTJK-YDPTYEFTSA-N -1 0 747.894 2.081 1 0 KEAFRM CCN(CC)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc2ccc(F)cc2)c1 ZINC000003936287 561688568 /nfs/dbraw/zinc/68/85/68/561688568.db2.gz SJSOXATXXWUAEH-IBGZPJMESA-N -1 0 511.597 2.327 1 0 KEAFRM C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C)[C@H](C)C(=O)[O-] ZINC000003946588 561689965 /nfs/dbraw/zinc/68/99/65/561689965.db2.gz SBGCXKWFGZAGLC-XIHRTOKZSA-N -1 0 521.680 2.026 1 0 KEAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])C3CCN(C(=O)N4CCOCC4)CC3)cc2)cc1 ZINC000003964593 561691466 /nfs/dbraw/zinc/69/14/66/561691466.db2.gz ICFOTHUAZLHTNP-QHCPKHFHSA-N -1 0 517.604 2.258 1 0 KEAFRM O=C(CCc1ccc(C(=O)NC[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)[O-])s1)NC1=NCCCN1 ZINC000003981847 561692667 /nfs/dbraw/zinc/69/26/67/561692667.db2.gz MEBAPXZIEPGTLU-KVHHZJNNSA-N -1 0 559.689 2.272 1 0 KEAFRM CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000003988124 561693051 /nfs/dbraw/zinc/69/30/51/561693051.db2.gz OHHWEUDPXJDZGT-SFHVURJKSA-N -1 0 582.564 2.496 1 0 KEAFRM CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)[O-])C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000003989785 561693363 /nfs/dbraw/zinc/69/33/63/561693363.db2.gz HIXGDFVUMDJZQT-UHFFFAOYSA-N -1 0 586.550 2.125 1 0 KEAFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)c1ccc(OCC(=O)[O-])cc1)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000003992395 561693549 /nfs/dbraw/zinc/69/35/49/561693549.db2.gz SMEBPKATYSCAIX-RNCAPKPVSA-N -1 0 649.701 2.177 1 0 KEAFRM CNC(=S)[N-]S(=O)(=O)c1cc2c(cc1OC)OCC[C@@H]2CNC(=O)c1cc(Cl)ccc1OC ZINC000004394312 561694891 /nfs/dbraw/zinc/69/48/91/561694891.db2.gz XAJGHFVDPLJQQQ-GFCCVEGCSA-N -1 0 514.025 2.436 1 0 KEAFRM Cc1oc2c(cc3c(C)cc(=O)oc3c2C)c1CNC(=O)[C@@H]1OCCOCCOCCOCCOCCO[C@H]1C(=O)[O-] ZINC000005812051 561698556 /nfs/dbraw/zinc/69/85/56/561698556.db2.gz OOLJVBOWQVUKQQ-KAYWLYCHSA-N -1 0 591.610 2.016 1 0 KEAFRM CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](c3ccc(O)cc3)N3CSC(=S)N(C(C)C)C3)[C@@H]2SC1 ZINC000005837682 561699174 /nfs/dbraw/zinc/69/91/74/561699174.db2.gz RLLDJYRKFNTHPT-SYNHAJSKSA-N -1 0 522.674 2.151 1 0 KEAFRM CNC(=S)[N-]S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OCCOC ZINC000008576106 561705709 /nfs/dbraw/zinc/70/57/09/561705709.db2.gz HRGHDAQJEIQZCM-UHFFFAOYSA-N -1 0 516.041 2.129 1 0 KEAFRM COc1cc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C(=O)[O-])cc1OC ZINC000008598481 561706317 /nfs/dbraw/zinc/70/63/17/561706317.db2.gz LSMAASFWZBGCMB-INIZCTEOSA-N -1 0 521.548 2.179 1 0 KEAFRM COc1cc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C(=O)[O-])cc1OC ZINC000008598483 561706340 /nfs/dbraw/zinc/70/63/40/561706340.db2.gz LSMAASFWZBGCMB-MRXNPFEDSA-N -1 0 521.548 2.179 1 0 KEAFRM CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC(=O)[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H](C(=O)[O-])OC(=O)[C@H]4O[C@@]432)C1(C)C ZINC000008681288 561707083 /nfs/dbraw/zinc/70/70/83/561707083.db2.gz WROKSYFOSDWFHL-VYUACGOTSA-N -1 0 520.575 2.445 1 0 KEAFRM C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1N=NC(=S)S1 ZINC000010450361 561709317 /nfs/dbraw/zinc/70/93/17/561709317.db2.gz QULPHXDROMVDLR-LRDDRELGSA-N -1 0 569.090 2.223 1 0 KEAFRM CCC[C@@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)[O-] ZINC000010743313 561709515 /nfs/dbraw/zinc/70/95/15/561709515.db2.gz SERDNYHDAGKGLR-ALTZYDRJSA-N -1 0 626.751 2.403 1 0 KEAFRM CCC[C@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)[O-] ZINC000010743314 561709546 /nfs/dbraw/zinc/70/95/46/561709546.db2.gz SERDNYHDAGKGLR-ZEZDXWPOSA-N -1 0 626.751 2.403 1 0 KEAFRM CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)[O-] ZINC000010743333 561709503 /nfs/dbraw/zinc/70/95/03/561709503.db2.gz SYXCDZSJLGKFGY-BIATYSSJSA-N -1 0 571.671 2.001 1 0 KEAFRM CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)[O-] ZINC000010743334 561709522 /nfs/dbraw/zinc/70/95/22/561709522.db2.gz SYXCDZSJLGKFGY-APFRJGHOSA-N -1 0 571.671 2.001 1 0 KEAFRM C[C@@H](C(=O)[O-])[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C ZINC000011686179 561709709 /nfs/dbraw/zinc/70/97/09/561709709.db2.gz SBGCXKWFGZAGLC-OMZCVMJRSA-N -1 0 521.680 2.026 1 0 KEAFRM C[C@H](C(=O)[O-])[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C ZINC000011686180 561709755 /nfs/dbraw/zinc/70/97/55/561709755.db2.gz SBGCXKWFGZAGLC-CZKCSJLSSA-N -1 0 521.680 2.026 1 0 KEAFRM C[C@@H](C(=O)[O-])[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C ZINC000011686181 561709739 /nfs/dbraw/zinc/70/97/39/561709739.db2.gz SBGCXKWFGZAGLC-HHUCQEJWSA-N -1 0 521.680 2.026 1 0 KEAFRM O=C([O-])[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000013436453 561711979 /nfs/dbraw/zinc/71/19/79/561711979.db2.gz MGKZYWCSUHALDJ-VXKWHMMOSA-N -1 0 515.588 2.246 1 0 KEAFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCC(=O)[O-])C(C)C)C(=O)c1nc2ccccc2o1 ZINC000013438235 561712038 /nfs/dbraw/zinc/71/20/38/561712038.db2.gz ROFHSRIPEQHGRY-HSQYWUDLSA-N -1 0 514.579 2.148 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-])C(C)C ZINC000013439188 561712253 /nfs/dbraw/zinc/71/22/53/561712253.db2.gz WQYXQIBASZHVOZ-CBVHJVASSA-N -1 0 513.538 2.262 1 0 KEAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000013439210 561712328 /nfs/dbraw/zinc/71/23/28/561712328.db2.gz VZXZQIBVXSJQPK-ZOBUZTSGSA-N -1 0 505.559 2.395 1 0 KEAFRM Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1N1CCC(Nc2ccccn2)CC1 ZINC000013486981 561715016 /nfs/dbraw/zinc/71/50/16/561715016.db2.gz BCCJVQZVPBIAAK-NRFANRHFSA-N -1 0 506.563 2.407 1 0 KEAFRM Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1N1CCC(CNc2ncccn2)CC1 ZINC000013486983 561715045 /nfs/dbraw/zinc/71/50/45/561715045.db2.gz PRXYVHFHPPJPDK-NRFANRHFSA-N -1 0 521.578 2.050 1 0 KEAFRM O=C([O-])C[C@H](NC(=O)Cn1c(=O)c(NCc2ccc3c(n2)NCCC3)ncc1C1CC1)c1cccnc1 ZINC000013489948 561715958 /nfs/dbraw/zinc/71/59/58/561715958.db2.gz ZATLFCSNKBMFBH-FQEVSTJZSA-N -1 0 503.563 2.213 1 0 KEAFRM CN(C1CC1)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc2ccc(F)cc2)c1 ZINC000013533752 561717758 /nfs/dbraw/zinc/71/77/58/561717758.db2.gz PCTHAMJNXGMNMV-IBGZPJMESA-N -1 0 509.581 2.079 1 0 KEAFRM CNC(=S)[N-]S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)cc(OC)c1OC ZINC000013558433 561719297 /nfs/dbraw/zinc/71/92/97/561719297.db2.gz LAZPSKFAVHYPBG-UHFFFAOYSA-N -1 0 502.014 2.121 1 0 KEAFRM CNC(=S)[N-]S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)c(OC)cc1OC ZINC000013558434 561719273 /nfs/dbraw/zinc/71/92/73/561719273.db2.gz YUXCZTNZTZVAPH-UHFFFAOYSA-N -1 0 502.014 2.121 1 0 KEAFRM CNC(=S)[N-]S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)c(OC)c(C)c1OC ZINC000013558436 561719263 /nfs/dbraw/zinc/71/92/63/561719263.db2.gz OMGIXSLLBWMMBD-UHFFFAOYSA-N -1 0 516.041 2.429 1 0 KEAFRM Cc1cc(C)nc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCC(=O)N(CCN3CCOCC3)c3ccccc32)n1 ZINC000013561039 561719829 /nfs/dbraw/zinc/71/98/29/561719829.db2.gz RUXNEULYFPIVIB-UHSQPCAPSA-N -1 0 531.613 2.138 1 0 KEAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)[C@@H](O)CC(=O)[O-] ZINC000013650019 561722799 /nfs/dbraw/zinc/72/27/99/561722799.db2.gz ALIXZKUBHDEEGT-SQOUVECCSA-N -1 0 507.628 2.445 1 0 KEAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)[C@H](O)CC(=O)[O-] ZINC000013650020 561722787 /nfs/dbraw/zinc/72/27/87/561722787.db2.gz ALIXZKUBHDEEGT-MQFRRQCYSA-N -1 0 507.628 2.445 1 0 KEAFRM O=C([O-])CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 ZINC000013739910 561725814 /nfs/dbraw/zinc/72/58/14/561725814.db2.gz LJXUGKUOVQPRET-BJKOFHAPSA-N -1 0 519.554 2.158 1 0 KEAFRM CSCC[C@H](NC(=O)NCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013746815 561726885 /nfs/dbraw/zinc/72/68/85/561726885.db2.gz LNDDIEWTAFTEDR-ACRUOGEOSA-N -1 0 508.685 2.406 1 0 KEAFRM CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)[O-])N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1 ZINC000013779512 561728950 /nfs/dbraw/zinc/72/89/50/561728950.db2.gz DOXXSEYJDIFFAY-KMDXXIMOSA-N -1 0 508.619 2.009 1 0 KEAFRM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCCNc3ccccn3)C2)C(=O)[O-])c(C)c1 ZINC000013803564 561731021 /nfs/dbraw/zinc/73/10/21/561731021.db2.gz FQNWZNJQJCOFLO-FPOVZHCZSA-N -1 0 531.635 2.282 1 0 KEAFRM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCNc3ccccn3)C2)C(=O)[O-])c(C)c1 ZINC000013803567 561731092 /nfs/dbraw/zinc/73/10/92/561731092.db2.gz FQNWZNJQJCOFLO-CTNGQTDRSA-N -1 0 531.635 2.282 1 0 KEAFRM CC(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCCNc3ccccn3)C2)C(=O)[O-])cc1 ZINC000013803592 561731016 /nfs/dbraw/zinc/73/10/16/561731016.db2.gz HGURBFCYYSMPRT-UGKGYDQZSA-N -1 0 531.635 2.480 1 0 KEAFRM CC(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCNc3ccccn3)C2)C(=O)[O-])cc1 ZINC000013803595 561731098 /nfs/dbraw/zinc/73/10/98/561731098.db2.gz HGURBFCYYSMPRT-KNQAVFIVSA-N 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CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)NCc3ccccc3)[C@@H]2SC1 ZINC000025990928 561764670 /nfs/dbraw/zinc/76/46/70/561764670.db2.gz TWJUTJZCBPIJBB-RDGATRHJSA-N -1 0 603.053 2.285 1 0 KEAFRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)NCc3ccccc3)[C@H]2SC1 ZINC000025990936 561764719 /nfs/dbraw/zinc/76/47/19/561764719.db2.gz TWJUTJZCBPIJBB-RCZVLFRGSA-N -1 0 603.053 2.285 1 0 KEAFRM CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(S(=O)(=O)[O-])cc4)cc3)nc2c(=O)n(CCC)c1=O ZINC000025996244 561765098 /nfs/dbraw/zinc/76/50/98/561765098.db2.gz GRRWARGSBBOJEK-UHFFFAOYSA-N -1 0 643.748 2.102 1 0 KEAFRM COCCNc1c(=O)c(=O)c1N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)[O-] ZINC000025997872 561765216 /nfs/dbraw/zinc/76/52/16/561765216.db2.gz MFVONTJMALHTKU-RGSASCSGSA-N -1 0 507.330 2.071 1 0 KEAFRM CCN1CCN(c2c(=O)c(=O)c2N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])CC1 ZINC000025998852 561765314 /nfs/dbraw/zinc/76/53/14/561765314.db2.gz UNDDSOFKUNBHJW-SFHVURJKSA-N -1 0 546.411 2.486 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C ZINC000025998867 561765252 /nfs/dbraw/zinc/76/52/52/561765252.db2.gz KHPSYLOCKCGTIT-NFYWXUPBSA-N -1 0 680.784 2.393 1 0 KEAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCC(N4C(=O)CNC4=O)CC3)cc2)cc1 ZINC000026143662 561766891 /nfs/dbraw/zinc/76/68/91/561766891.db2.gz DVNVXZQJDUVWTB-RWWKDMOOSA-N -1 0 501.561 2.204 1 0 KEAFRM O=C([O-])[C@H](CNC(=O)c1ccc([C@@H]2C[C@@H]2C(=O)NC2=NCCCN2)s1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 ZINC000026150651 561767548 /nfs/dbraw/zinc/76/75/48/561767548.db2.gz OPBHIRVCKAJWSD-RZMGAUJWSA-N -1 0 571.700 2.443 1 0 KEAFRM O=C([O-])[C@H](CNC(=O)c1ccc([C@H]2C[C@@H]2C(=O)NC2=NCCCN2)s1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 ZINC000026150660 561767552 /nfs/dbraw/zinc/76/75/52/561767552.db2.gz OPBHIRVCKAJWSD-FSFGFHPOSA-N -1 0 571.700 2.443 1 0 KEAFRM O=C([O-])[C@H](CNC(=O)c1ccc([C@@H]2C[C@H]2C(=O)NC2=NCCCN2)s1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 ZINC000026150668 561767529 /nfs/dbraw/zinc/76/75/29/561767529.db2.gz OPBHIRVCKAJWSD-FGSNDUHBSA-N -1 0 571.700 2.443 1 0 KEAFRM O=C([O-])[C@H](CNC(=O)c1ccc([C@H]2C[C@H]2C(=O)NC2=NCCCN2)s1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 ZINC000026150675 561767671 /nfs/dbraw/zinc/76/76/71/561767671.db2.gz OPBHIRVCKAJWSD-QOTYZDNXSA-N -1 0 571.700 2.443 1 0 KEAFRM O=C(/C=C/c1ccc(C(=O)NC[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)[O-])s1)NC1=NCCCN1 ZINC000026154779 561768095 /nfs/dbraw/zinc/76/80/95/561768095.db2.gz AWWOUKJSMHMDBM-VPWGJXPDSA-N -1 0 557.673 2.352 1 0 KEAFRM CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000026164114 561768939 /nfs/dbraw/zinc/76/89/39/561768939.db2.gz NZMQUVNAJVVAQX-VXNXHJTFSA-N -1 0 579.654 2.166 1 0 KEAFRM CCCOc1ccc(S(=O)(=O)N2CCC([P@@](=O)([O-])O)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1 ZINC000026185377 561772472 /nfs/dbraw/zinc/77/24/72/561772472.db2.gz UVGITDAEOIEWAN-UHFFFAOYSA-N -1 0 553.578 2.396 1 0 KEAFRM CC(C)(C)C(=O)OCOC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026253305 561774406 /nfs/dbraw/zinc/77/44/06/561774406.db2.gz FWEDWNSLCBHVQT-HYBUGGRVSA-N -1 0 636.610 2.371 1 0 KEAFRM O=C([O-])c1cccc(S(=O)(=O)CN2C(=O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 ZINC000026275705 561778117 /nfs/dbraw/zinc/77/81/17/561778117.db2.gz CHJWUDMZSUYXED-JOCHJYFZSA-N -1 0 514.581 2.317 1 0 KEAFRM O=C([O-])c1cccc(S(=O)(=O)CN2C(=O)[C@H](Cc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 ZINC000026275710 561778235 /nfs/dbraw/zinc/77/82/35/561778235.db2.gz CHJWUDMZSUYXED-QFIPXVFZSA-N -1 0 514.581 2.317 1 0 KEAFRM O=C([O-])c1ccccc1S(=O)(=O)CN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O ZINC000026279998 561778819 /nfs/dbraw/zinc/77/88/19/561778819.db2.gz NILIQRYGWUGDIL-OAQYLSRUSA-N -1 0 514.581 2.317 1 0 KEAFRM O=C([O-])c1ccccc1S(=O)(=O)CN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O ZINC000026280003 561778793 /nfs/dbraw/zinc/77/87/93/561778793.db2.gz NILIQRYGWUGDIL-NRFANRHFSA-N -1 0 514.581 2.317 1 0 KEAFRM O=C([O-])c1ccc(S(=O)(=O)CN2C(=O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000026288130 561780042 /nfs/dbraw/zinc/78/00/42/561780042.db2.gz FOUHGCBCWQDVEC-JOCHJYFZSA-N -1 0 514.581 2.317 1 0 KEAFRM O=C([O-])c1ccc(S(=O)(=O)CN2C(=O)[C@H](Cc3ccccc3)N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000026288135 561780046 /nfs/dbraw/zinc/78/00/46/561780046.db2.gz FOUHGCBCWQDVEC-QFIPXVFZSA-N -1 0 514.581 2.317 1 0 KEAFRM CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)c1nnc(-c2ccccc2)o1)C3)N(C)C(C)=O ZINC000026289297 561780310 /nfs/dbraw/zinc/78/03/10/561780310.db2.gz UCXMBOHIKJZNMQ-GIYJSHOWSA-N -1 0 658.712 2.161 1 0 in-vitro KEAFRM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CO[P@H](=O)c1ccccc1 ZINC000026294441 561781185 /nfs/dbraw/zinc/78/11/85/561781185.db2.gz KFKIYHUHKNRGDX-SIKLNZKXSA-N -1 0 504.476 2.283 1 0 KEAFRM CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026376085 561781838 /nfs/dbraw/zinc/78/18/38/561781838.db2.gz RPLROAMNQORAHK-LJWNLINESA-N -1 0 678.787 2.307 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(C)ccc32)CCCCC1 ZINC000026376167 561782066 /nfs/dbraw/zinc/78/20/66/561782066.db2.gz DLQYBJRFYUMKRJ-VMPREFPWSA-N -1 0 710.769 2.060 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(Cl)ccc32)CCCCC1 ZINC000026376169 561782014 /nfs/dbraw/zinc/78/20/14/561782014.db2.gz IHAHKOBLYCNBRD-NSOVKSMOSA-N -1 0 731.187 2.405 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2cc(C)c3ccccc32)CCCCC1 ZINC000026376584 561782114 /nfs/dbraw/zinc/78/21/14/561782114.db2.gz KELHZTVETRVDHZ-VMPREFPWSA-N -1 0 710.769 2.060 1 0 KEAFRM O=C1Nc2ccc(S(=O)(=O)N(CCO)CCO)cc2/C1=C/c1cc(Br)c([O-])c(Br)c1 ZINC000026377462 561782455 /nfs/dbraw/zinc/78/24/55/561782455.db2.gz MGNJJVZDJBRXRB-AUWJEWJLSA-N -1 0 562.236 2.385 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2c(C)cc3ccccc32)CCCCC1 ZINC000026378705 561782993 /nfs/dbraw/zinc/78/29/93/561782993.db2.gz VCDSLHCXSZNLDF-VMPREFPWSA-N -1 0 710.769 2.060 1 0 KEAFRM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(C)C)C(N)=O ZINC000026386545 561784618 /nfs/dbraw/zinc/78/46/18/561784618.db2.gz HORWQXUKLVDULC-FWEHEUNISA-N -1 0 613.696 2.444 1 0 KEAFRM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(C)C)C(N)=O ZINC000026386551 561784595 /nfs/dbraw/zinc/78/45/95/561784595.db2.gz HORWQXUKLVDULC-WKAQUBQDSA-N -1 0 613.696 2.444 1 0 KEAFRM CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)[C@@H](O)CC(=O)[O-] ZINC000026386941 561784649 /nfs/dbraw/zinc/78/46/49/561784649.db2.gz ALIXZKUBHDEEGT-VAPSRWTKSA-N -1 0 507.628 2.445 1 0 KEAFRM CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)[C@H](O)CC(=O)[O-] ZINC000026386945 561784673 /nfs/dbraw/zinc/78/46/73/561784673.db2.gz ALIXZKUBHDEEGT-SCPDWHHUSA-N -1 0 507.628 2.445 1 0 KEAFRM CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)[C@@H](O)CC(=O)[O-] ZINC000026386948 561784658 /nfs/dbraw/zinc/78/46/58/561784658.db2.gz ALIXZKUBHDEEGT-DWQJTFDBSA-N -1 0 507.628 2.445 1 0 KEAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)[C@@H](O)CC(=O)[O-] ZINC000026386952 561784696 /nfs/dbraw/zinc/78/46/96/561784696.db2.gz ALIXZKUBHDEEGT-BAMDZGJYSA-N -1 0 507.628 2.445 1 0 KEAFRM CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)[C@H](O)CC(=O)[O-] ZINC000026386955 561784652 /nfs/dbraw/zinc/78/46/52/561784652.db2.gz ALIXZKUBHDEEGT-YXPKMTABSA-N -1 0 507.628 2.445 1 0 KEAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)[C@H](O)CC(=O)[O-] ZINC000026386959 561784660 /nfs/dbraw/zinc/78/46/60/561784660.db2.gz ALIXZKUBHDEEGT-PABCKOPISA-N -1 0 507.628 2.445 1 0 KEAFRM CC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl)C(C)C ZINC000026388664 561785052 /nfs/dbraw/zinc/78/50/52/561785052.db2.gz YGBPNTMPNPGUMG-IFXJQAMLSA-N -1 0 509.770 2.422 1 0 KEAFRM CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl)C(C)C ZINC000026388668 561785156 /nfs/dbraw/zinc/78/51/56/561785156.db2.gz YGBPNTMPNPGUMG-LIRRHRJNSA-N -1 0 509.770 2.422 1 0 KEAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1ccc(O)cc1)[C@@H](O)CC(=O)[O-])C(C)C ZINC000026390350 561785554 /nfs/dbraw/zinc/78/55/54/561785554.db2.gz COTONBZMPNFRBG-BELIEFIBSA-N -1 0 543.617 2.477 1 0 KEAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)CC(=O)[O-])C(C)C ZINC000026390354 561785532 /nfs/dbraw/zinc/78/55/32/561785532.db2.gz COTONBZMPNFRBG-LFBFJMOVSA-N -1 0 543.617 2.477 1 0 KEAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1ccc(O)cc1)[C@H](O)CC(=O)[O-])C(C)C ZINC000026390358 561785566 /nfs/dbraw/zinc/78/55/66/561785566.db2.gz COTONBZMPNFRBG-DDKRZIBASA-N -1 0 543.617 2.477 1 0 KEAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](c1ccc(O)cc1)[C@H](O)CC(=O)[O-])C(C)C ZINC000026390361 561785525 /nfs/dbraw/zinc/78/55/25/561785525.db2.gz COTONBZMPNFRBG-VZVHPENPSA-N -1 0 543.617 2.477 1 0 KEAFRM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1ccc(O)cc1)[C@@H](O)CC(=O)[O-])C(C)C ZINC000026390365 561785572 /nfs/dbraw/zinc/78/55/72/561785572.db2.gz COTONBZMPNFRBG-VLYJIQRVSA-N -1 0 543.617 2.477 1 0 KEAFRM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](c1ccc(O)cc1)[C@@H](O)CC(=O)[O-])C(C)C ZINC000026390369 561785527 /nfs/dbraw/zinc/78/55/27/561785527.db2.gz COTONBZMPNFRBG-CGBRIMPHSA-N -1 0 543.617 2.477 1 0 KEAFRM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](c1ccc(O)cc1)[C@H](O)CC(=O)[O-])C(C)C ZINC000026390373 561785568 /nfs/dbraw/zinc/78/55/68/561785568.db2.gz COTONBZMPNFRBG-RVFVQDDPSA-N -1 0 543.617 2.477 1 0 KEAFRM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](c1ccc(O)cc1)[C@H](O)CC(=O)[O-])C(C)C ZINC000026390377 561785674 /nfs/dbraw/zinc/78/56/74/561785674.db2.gz COTONBZMPNFRBG-WUEDSLEZSA-N -1 0 543.617 2.477 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(C[P@](C)(=O)[O-])cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1 ZINC000026403322 561788916 /nfs/dbraw/zinc/78/89/16/561788916.db2.gz HQTDYCVNQZFEOV-ZRBLBEILSA-N -1 0 548.621 2.113 1 0 KEAFRM CC[C@@H](C)Oc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)[O-])cc3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000026476075 561791093 /nfs/dbraw/zinc/79/10/93/561791093.db2.gz LAUXLSDKSVJYHF-CYACTJQSSA-N -1 0 652.686 2.146 1 0 KEAFRM CC[C@H](C)Oc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)[O-])cc3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000026476083 561791019 /nfs/dbraw/zinc/79/10/19/561791019.db2.gz LAUXLSDKSVJYHF-XHKLPZCKSA-N -1 0 652.686 2.146 1 0 KEAFRM [NH3+]CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000026485301 561792392 /nfs/dbraw/zinc/79/23/92/561792392.db2.gz AXRXFRGZPISJFC-NQQQLTFYSA-N -1 0 560.648 2.004 1 0 KEAFRM Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c2c(Cl)cccc2Cl)c1=O ZINC000026494750 561794154 /nfs/dbraw/zinc/79/41/54/561794154.db2.gz JUYHVLVEXWHFBE-KRWDZBQOSA-N -1 0 565.341 2.324 1 0 KEAFRM COc1ccc2cc1Oc1ccc(cc1)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)[O-])C2 ZINC000026494919 561794110 /nfs/dbraw/zinc/79/41/10/561794110.db2.gz FRWKFFCNGNYYMC-CCDWMCETSA-N -1 0 561.591 2.093 1 0 KEAFRM COC(=O)[C@@H]1Cc2cccc(c2)CNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@](=O)([O-])O1 ZINC000026501085 561795463 /nfs/dbraw/zinc/79/54/63/561795463.db2.gz BOYAGOIPWLIWCX-IDJLGEMNSA-N -1 0 638.699 2.153 1 0 in-vitro KEAFRM COC(=O)[C@@H]1Cc2cccc(c2)CNC(=O)C[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@](=O)([O-])O1 ZINC000026501088 561795461 /nfs/dbraw/zinc/79/54/61/561795461.db2.gz BOYAGOIPWLIWCX-KEKSMWEKSA-N -1 0 638.699 2.153 1 0 KEAFRM CCN(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CCCC1CCCCC1)C(=O)[O-])C(=O)CCCC1CC[NH2+]CC1 ZINC000026502359 561795824 /nfs/dbraw/zinc/79/58/24/561795824.db2.gz VJENYKSWLVMCIQ-PKTZIBPZSA-N -1 0 552.713 2.284 1 0 KEAFRM CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC1(C(=O)[O-])CC1)C(C)C)C1CCCCC1 ZINC000026505745 561796510 /nfs/dbraw/zinc/79/65/10/561796510.db2.gz NRGUTYPYLJZUCX-RSYZFUPGSA-N -1 0 584.714 2.132 1 0 KEAFRM CCN(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CC1CCCCCCC1)C(=O)[O-])C(=O)CCCC1CC[NH2+]CC1 ZINC000026507260 561796826 /nfs/dbraw/zinc/79/68/26/561796826.db2.gz XLCGUPZEDKJEBQ-XZOQPEGZSA-N -1 0 552.713 2.284 1 0 KEAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)[O-])CCC(N)=O 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VNEQBESZTQBCEV-CQSZACIVSA-N -1 0 618.504 2.396 1 0 KEAFRM COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)[O-])cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000026824476 561821763 /nfs/dbraw/zinc/82/17/63/561821763.db2.gz XVMSXUQUAPIXMM-UHFFFAOYSA-N -1 0 592.425 2.190 1 0 KEAFRM CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)[O-])C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000026825926 561822031 /nfs/dbraw/zinc/82/20/31/561822031.db2.gz XHGFMMXJGZFPNY-UHFFFAOYSA-N -1 0 586.550 2.125 1 0 KEAFRM CC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)[O-])C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000026832296 561823197 /nfs/dbraw/zinc/82/31/97/561823197.db2.gz ARVOSJLRSLUWOC-UHFFFAOYSA-N -1 0 586.550 2.077 1 0 KEAFRM C[C@@H]([NH2+][C@H]1C[C@H](C)N(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000026833393 561823446 /nfs/dbraw/zinc/82/34/46/561823446.db2.gz SUUAPODHFWJZBA-XFMPKHEZSA-N -1 0 561.517 2.012 1 0 KEAFRM C[C@H](NC(=O)[C@H](C)[NH2+][C@H]1C[C@H](C)N(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-] ZINC000026833397 561823476 /nfs/dbraw/zinc/82/34/76/561823476.db2.gz SUUAPODHFWJZBA-ABHRYQDASA-N -1 0 561.517 2.012 1 0 KEAFRM O=C([O-])[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3cccc4nsnc43)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026934882 561827372 /nfs/dbraw/zinc/82/73/72/561827372.db2.gz CTCAUYQCVUBHKA-NCPDUPIYSA-N -1 0 625.631 2.319 1 0 KEAFRM C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(Cl)cccc1Cl ZINC000026934886 561827349 /nfs/dbraw/zinc/82/73/49/561827349.db2.gz HMIDYYFIOOLUIA-DOXZYTNZSA-N -1 0 596.420 2.498 1 0 KEAFRM C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(Cl)cccc1Cl ZINC000026938539 561827831 /nfs/dbraw/zinc/82/78/31/561827831.db2.gz HMIDYYFIOOLUIA-KHYOSLBOSA-N -1 0 596.420 2.498 1 0 KEAFRM C[C@@H](O)[C@@H](NC(=O)CCCC(=O)[O-])C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026942660 561828213 /nfs/dbraw/zinc/82/82/13/561828213.db2.gz AZQVZHRONXRIKU-GIMUYENSSA-N -1 0 697.789 2.214 1 0 KEAFRM C[C@H](O)[C@@H](NC(=O)CCCC(=O)[O-])C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026942668 561828224 /nfs/dbraw/zinc/82/82/24/561828224.db2.gz AZQVZHRONXRIKU-KPLXFRJKSA-N -1 0 697.789 2.214 1 0 KEAFRM C[C@@H](O)[C@H](NC(=O)CCCC(=O)[O-])C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026942675 561828182 /nfs/dbraw/zinc/82/81/82/561828182.db2.gz AZQVZHRONXRIKU-PPJOYMGHSA-N -1 0 697.789 2.214 1 0 KEAFRM C[C@H](O)[C@H](NC(=O)CCCC(=O)[O-])C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026942683 561828139 /nfs/dbraw/zinc/82/81/39/561828139.db2.gz AZQVZHRONXRIKU-AJFGNZJYSA-N -1 0 697.789 2.214 1 0 KEAFRM 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/nfs/dbraw/zinc/86/00/87/561860087.db2.gz CATIEPZEBILMSY-IQWPEFMSSA-N -1 0 681.831 2.066 1 0 KEAFRM CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cccc(C(=O)[O-])c1)C(C)C ZINC000027436835 561860210 /nfs/dbraw/zinc/86/02/10/561860210.db2.gz YGVJTFZHCAMHAC-LOLMJFKOSA-N -1 0 693.908 2.212 1 0 KEAFRM CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000027518002 561861689 /nfs/dbraw/zinc/86/16/89/561861689.db2.gz FHMANNOWAJQNPH-RRPNLBNLSA-N -1 0 618.712 2.429 1 0 KEAFRM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1 ZINC000027520439 561863520 /nfs/dbraw/zinc/86/35/20/561863520.db2.gz MSEIQUGBFWRALP-UHFFFAOYSA-N -1 0 528.218 2.435 1 0 KEAFRM CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000027521001 561863942 /nfs/dbraw/zinc/86/39/42/561863942.db2.gz HSPTWXGPKMKONJ-LJWNLINESA-N -1 0 678.787 2.451 1 0 KEAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)COC1=C(c2ccccc2)C(=O)NC1 ZINC000027522705 561864633 /nfs/dbraw/zinc/86/46/33/561864633.db2.gz SFEYNIQKFQJXKS-CPJSRVTESA-N -1 0 537.569 2.024 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCC(=O)[O-])[C@@H](C)CC ZINC000027527208 561866757 /nfs/dbraw/zinc/86/67/57/561866757.db2.gz XVTCDIZSUXTOLE-IGJOJHROSA-N -1 0 572.744 2.330 1 0 KEAFRM CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCC(=O)[O-] ZINC000027527210 561866769 /nfs/dbraw/zinc/86/67/69/561866769.db2.gz XVTCDIZSUXTOLE-STPXIVCJSA-N -1 0 572.744 2.330 1 0 KEAFRM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000027547784 561867174 /nfs/dbraw/zinc/86/71/74/561867174.db2.gz PSOYDVAAVKYPCH-NRFANRHFSA-N -1 0 573.614 2.110 1 0 KEAFRM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000027547787 561867203 /nfs/dbraw/zinc/86/72/03/561867203.db2.gz PSOYDVAAVKYPCH-OAQYLSRUSA-N -1 0 573.614 2.110 1 0 KEAFRM CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[O-])NC(=O)[C@H]2CCCCN2C1=O ZINC000027559055 561870110 /nfs/dbraw/zinc/87/01/10/561870110.db2.gz VXHZOOMBKKPXQS-VRFIERSRSA-N -1 0 611.740 2.173 1 0 KEAFRM CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000027620858 561872572 /nfs/dbraw/zinc/87/25/72/561872572.db2.gz OXJNORCDTACECD-NYQQQPTHSA-N -1 0 634.726 2.221 1 0 KEAFRM CC(C)[C@@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000027620864 561872505 /nfs/dbraw/zinc/87/25/05/561872505.db2.gz OXJNORCDTACECD-HXZLNTDVSA-N -1 0 634.726 2.221 1 0 KEAFRM CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000027620869 561872494 /nfs/dbraw/zinc/87/24/94/561872494.db2.gz OXJNORCDTACECD-MBOIZGAMSA-N -1 0 634.726 2.221 1 0 KEAFRM CC(C)[C@@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000027620875 561872558 /nfs/dbraw/zinc/87/25/58/561872558.db2.gz OXJNORCDTACECD-XJDKUJHKSA-N -1 0 634.726 2.221 1 0 KEAFRM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3cc[nH]n3)c2)C(=O)[O-])c(C)c1 ZINC000027640028 561875113 /nfs/dbraw/zinc/87/51/13/561875113.db2.gz RXCIPAYSNHLJDJ-NRFANRHFSA-N -1 0 553.645 2.348 1 0 KEAFRM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)NS(=O)(=O)Cc1ccccc1 ZINC000027648420 561876257 /nfs/dbraw/zinc/87/62/57/561876257.db2.gz KBTRCNFERABHSP-QFIPXVFZSA-N -1 0 536.614 2.236 1 0 KEAFRM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)NS(=O)(=O)Nc1ccccc1 ZINC000027651864 561876687 /nfs/dbraw/zinc/87/66/87/561876687.db2.gz QALWEPJAOKBUEI-NRFANRHFSA-N -1 0 537.602 2.063 1 0 KEAFRM COc1cc([C@@H]2c3cc4c(c(OC(=O)CCC(=O)[O-])c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000027655713 561877415 /nfs/dbraw/zinc/87/74/15/561877415.db2.gz ZZQIUTNGMFKYAL-QDEDPJFRSA-N -1 0 500.456 2.386 1 0 KEAFRM C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O ZINC000027730329 561881346 /nfs/dbraw/zinc/88/13/46/561881346.db2.gz HJERLDHULRYYBI-KBSIUYBGSA-N -1 0 674.799 2.377 1 0 KEAFRM CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)[C@@H](O)C(=O)[O-] ZINC000027751871 561883399 /nfs/dbraw/zinc/88/33/99/561883399.db2.gz DUJGIPHJPBMHKQ-NRJJLHBYSA-N -1 0 529.581 2.444 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)[C@@H](O)C(=O)[O-] ZINC000027751881 561883369 /nfs/dbraw/zinc/88/33/69/561883369.db2.gz DUJGIPHJPBMHKQ-NMKBPFOZSA-N -1 0 529.581 2.444 1 0 KEAFRM CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)[C@H](O)C(=O)[O-] ZINC000027751889 561883423 /nfs/dbraw/zinc/88/34/23/561883423.db2.gz DUJGIPHJPBMHKQ-SVZPGXKISA-N -1 0 529.581 2.444 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)[C@H](O)C(=O)[O-] ZINC000027751898 561883367 /nfs/dbraw/zinc/88/33/67/561883367.db2.gz DUJGIPHJPBMHKQ-OMBLBEMTSA-N -1 0 529.581 2.444 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)c1nnn[n-]1 ZINC000027761739 561884064 /nfs/dbraw/zinc/88/40/64/561884064.db2.gz ATKQOXZZYQSMNJ-CAIZAGQASA-N -1 0 551.595 2.394 1 0 KEAFRM CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-])C(C)C ZINC000027765160 561884493 /nfs/dbraw/zinc/88/44/93/561884493.db2.gz WQYXQIBASZHVOZ-XIVBQZFQSA-N -1 0 513.538 2.262 1 0 KEAFRM O=C([O-])[C@H](Cc1ccc(CNC(=O)c2cccnc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000027769364 561885028 /nfs/dbraw/zinc/88/50/28/561885028.db2.gz SKIYQZPNINMPKR-ZEQRLZLVSA-N -1 0 500.555 2.315 1 0 KEAFRM CC[C@@H](C)[C@H](NC(=O)OCc1ccc(C(=O)OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000027842573 561885114 /nfs/dbraw/zinc/88/51/14/561885114.db2.gz OQILEVVEOXNXAN-CCMRYFRJSA-N -1 0 585.601 2.439 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)OCc1ccc(C(=O)OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000027842585 561885156 /nfs/dbraw/zinc/88/51/56/561885156.db2.gz OQILEVVEOXNXAN-QTWZMDIBSA-N -1 0 585.601 2.439 1 0 KEAFRM CC[C@@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000027847113 561885668 /nfs/dbraw/zinc/88/56/68/561885668.db2.gz SXXUFDIZOMMCJH-HYJFEMIMSA-N -1 0 526.581 2.225 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000027847121 561885682 /nfs/dbraw/zinc/88/56/82/561885682.db2.gz SXXUFDIZOMMCJH-CAIZAGQASA-N -1 0 526.581 2.225 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1 ZINC000027849253 561885872 /nfs/dbraw/zinc/88/58/72/561885872.db2.gz NCNWVDNQQKXAAM-KCHLEUMXSA-N -1 0 586.645 2.381 1 0 KEAFRM CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1 ZINC000027849919 561885966 /nfs/dbraw/zinc/88/59/66/561885966.db2.gz NCNWVDNQQKXAAM-PKTNWEFCSA-N -1 0 586.645 2.381 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1 ZINC000027854997 561886524 /nfs/dbraw/zinc/88/65/24/561886524.db2.gz VMRAPMKHFCHZKT-AWCRTANDSA-N -1 0 600.672 2.059 1 0 KEAFRM Cc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C(=O)[O-] ZINC000027894281 561890040 /nfs/dbraw/zinc/89/00/40/561890040.db2.gz SMAUGPIOHKYUPQ-FIXSFTCYSA-N -1 0 541.670 2.102 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(CC(=O)[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000028000778 561894721 /nfs/dbraw/zinc/89/47/21/561894721.db2.gz MNNBOBOXKZOXSF-CONSDPRKSA-N -1 0 671.795 2.442 1 0 KEAFRM CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)[O-])c1)C(C)C ZINC000028000897 561894707 /nfs/dbraw/zinc/89/47/07/561894707.db2.gz ATLVWGHZVYJSFD-HJOGWXRNSA-N -1 0 600.619 2.407 1 0 KEAFRM CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)[O-])c1)C(C)C ZINC000028000903 561894728 /nfs/dbraw/zinc/89/47/28/561894728.db2.gz ATLVWGHZVYJSFD-SGNDLWITSA-N -1 0 600.619 2.407 1 0 KEAFRM CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCC(=O)[O-] ZINC000028003836 561895231 /nfs/dbraw/zinc/89/52/31/561895231.db2.gz QBMRMNYMZHQMFI-FCHUYYIVSA-N -1 0 513.639 2.407 1 0 KEAFRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCC(=O)[O-] ZINC000028005882 561895483 /nfs/dbraw/zinc/89/54/83/561895483.db2.gz KWCLJFRSRRDUSQ-ONTIZHBOSA-N -1 0 610.655 2.050 1 0 KEAFRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCC(=O)[O-] ZINC000028005885 561895491 /nfs/dbraw/zinc/89/54/91/561895491.db2.gz KWCLJFRSRRDUSQ-URVUXULASA-N -1 0 610.655 2.050 1 0 KEAFRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](C)C(=O)[O-] ZINC000028005917 561895494 /nfs/dbraw/zinc/89/54/94/561895494.db2.gz BLUGNPYFZODMLT-VMXMFDLUSA-N -1 0 610.655 2.048 1 0 KEAFRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](C)C(=O)[O-] ZINC000028005920 561895513 /nfs/dbraw/zinc/89/55/13/561895513.db2.gz BLUGNPYFZODMLT-NRDMVMEKSA-N -1 0 610.655 2.048 1 0 KEAFRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@H](C)C(=O)[O-] ZINC000028005924 561895507 /nfs/dbraw/zinc/89/55/07/561895507.db2.gz BLUGNPYFZODMLT-HZEGPAAWSA-N -1 0 610.655 2.048 1 0 KEAFRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@H](C)C(=O)[O-] ZINC000028005928 561895482 /nfs/dbraw/zinc/89/54/82/561895482.db2.gz BLUGNPYFZODMLT-PBASOCQRSA-N -1 0 610.655 2.048 1 0 KEAFRM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1 ZINC000028006519 561895682 /nfs/dbraw/zinc/89/56/82/561895682.db2.gz ZLNBTVYNXDCEPU-KFZSMJGVSA-N -1 0 707.829 2.289 1 0 KEAFRM CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(I)c2c(C(=O)[O-])c1C3 ZINC000028006951 561895684 /nfs/dbraw/zinc/89/56/84/561895684.db2.gz DOGWPQDKBIDXMT-NRFANRHFSA-N -1 0 518.263 2.382 1 0 KEAFRM CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(I)c2c(C(=O)[O-])c1C3 ZINC000028006955 561895602 /nfs/dbraw/zinc/89/56/02/561895602.db2.gz DOGWPQDKBIDXMT-OAQYLSRUSA-N -1 0 518.263 2.382 1 0 KEAFRM CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(I)cc2c(C(=O)[O-])c1C3 ZINC000028006958 561895691 /nfs/dbraw/zinc/89/56/91/561895691.db2.gz YYDNFDQASZNQGJ-NRFANRHFSA-N -1 0 518.263 2.382 1 0 KEAFRM CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(I)cc2c(C(=O)[O-])c1C3 ZINC000028006962 561895627 /nfs/dbraw/zinc/89/56/27/561895627.db2.gz YYDNFDQASZNQGJ-OAQYLSRUSA-N -1 0 518.263 2.382 1 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CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CN[C@@H](Cc1ccccc1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028015658 561897240 /nfs/dbraw/zinc/89/72/40/561897240.db2.gz UWJGMRSBULPUDF-HZFUHODCSA-N -1 0 625.682 2.420 1 0 KEAFRM CC(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000028016752 561897501 /nfs/dbraw/zinc/89/75/01/561897501.db2.gz JDPYMLPVGSMNKO-CONSDPRKSA-N -1 0 687.794 2.279 1 0 KEAFRM CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(N)=O)c1 ZINC000028017709 561897703 /nfs/dbraw/zinc/89/77/03/561897703.db2.gz YWNVTKMAKISVGC-HJOGWXRNSA-N -1 0 687.697 2.405 1 0 KEAFRM CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(N)=O)c1 ZINC000028017714 561897704 /nfs/dbraw/zinc/89/77/04/561897704.db2.gz YWNVTKMAKISVGC-SGNDLWITSA-N -1 0 687.697 2.405 1 0 KEAFRM 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CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000084849206 562753059 /nfs/dbraw/zinc/75/30/59/562753059.db2.gz PEBPOXHHZUCJAF-QFIPXVFZSA-N -1 0 571.642 2.394 1 0 KEAFRM CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCNC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000084849208 562753065 /nfs/dbraw/zinc/75/30/65/562753065.db2.gz PEBPOXHHZUCJAF-JOCHJYFZSA-N -1 0 571.642 2.394 1 0 KEAFRM COc1ccc2c(c1OC)O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@@H]1C=C[C@]2(C(=O)[O-])O[C@@]1(O4)[C@H](O)[C@@H](O)[C@@H]2O ZINC000085488459 291746392 /nfs/dbraw/zinc/74/63/92/291746392.db2.gz LQLYWFYATHRVGT-HNNSYDOFSA-N -1 0 619.579 2.061 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@@H]1CC[C@]2(C(=O)[O-])O[C@@]1(O4)[C@H](O)[C@@H](O)[C@@H]2O ZINC000085488514 291746398 /nfs/dbraw/zinc/74/63/98/291746398.db2.gz OLMPGXBUVKKRSJ-HNNSYDOFSA-N -1 0 621.595 2.285 1 0 biogenic,in-vitro KEAFRM COc1cc(CCO)c2c(c1OC)O[C@H]1c3c(-c4ccccc4)cc4c(c3OC[C@@H]21)C=C[C@@]1(O4)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000085488564 291744891 /nfs/dbraw/zinc/74/48/91/291744891.db2.gz SKDXNRBTJZNGMK-YRDKUMAJSA-N -1 0 620.607 2.183 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)C=C[C@@]1(O4)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000085488572 291746387 /nfs/dbraw/zinc/74/63/87/291746387.db2.gz HBXKSVRZDOEZJP-SVWQJCQHSA-N -1 0 592.553 2.354 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3c(-c4ccccc4)cc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000085488588 291746401 /nfs/dbraw/zinc/74/64/01/291746401.db2.gz VXUBAMJSIIFMIV-OQRWHVHTSA-N -1 0 579.558 2.047 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21 ZINC000085488627 291746697 /nfs/dbraw/zinc/74/66/97/291746697.db2.gz BCJBKKRTCJUIMA-LAIYBJMTSA-N -1 0 552.532 2.252 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3cc(Cc4ccccc4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085488634 291746690 /nfs/dbraw/zinc/74/66/90/291746690.db2.gz YJYYRLQDCRFETE-JMUPRHQMSA-N -1 0 566.559 2.175 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3cc(CCc4ccccc4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085488682 291746695 /nfs/dbraw/zinc/74/66/95/291746695.db2.gz SBUHTOBLABNUNS-FCGAFPRXSA-N -1 0 580.586 2.370 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3c(CCC(C)C)cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085488716 291746691 /nfs/dbraw/zinc/74/66/91/291746691.db2.gz PLXMGNPYOYTZHO-VAQXLACCSA-N -1 0 546.569 2.173 1 0 biogenic,in-vitro KEAFRM CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-] ZINC000085489677 291739441 /nfs/dbraw/zinc/73/94/41/291739441.db2.gz PKMIJBHZFARUDG-LGOMFPFKSA-N -1 0 687.695 2.472 1 0 biogenic,in-vitro KEAFRM CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1C(=O)[O-])CCCO2 ZINC000085489696 291739434 /nfs/dbraw/zinc/73/94/34/291739434.db2.gz POXNQMMGEACMLK-OUBGWBCISA-N -1 0 685.679 2.226 1 0 biogenic,in-vitro KEAFRM CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)[O-])cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1 ZINC000085489741 565125619 /nfs/dbraw/zinc/12/56/19/565125619.db2.gz AXGCLLOKVZWAGR-CJLREGCHSA-N -1 0 644.626 2.041 1 0 biogenic,in-vitro KEAFRM CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-] ZINC000085489751 565125664 /nfs/dbraw/zinc/12/56/64/565125664.db2.gz IAJBWWKKFHKUPN-ZDPOQHKJSA-N -1 0 643.642 2.204 1 0 biogenic,in-vitro KEAFRM COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489771 565125628 /nfs/dbraw/zinc/12/56/28/565125628.db2.gz GFZMJKBJZCUBOD-ZXFDUWMQSA-N -1 0 626.611 2.089 1 0 biogenic,in-vitro KEAFRM CCc1cccc(CCOc2cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)[O-])cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c2O)c1 ZINC000085489779 565125649 /nfs/dbraw/zinc/12/56/49/565125649.db2.gz IFEXAQOGEYRGLI-ZDPOQHKJSA-N -1 0 628.627 2.335 1 0 biogenic,in-vitro KEAFRM COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])c4c3OCCC4)[C@H](O)[C@@H](O)[C@@H]2O)cc(OCCc2ccccc2)c1O ZINC000085489786 291744911 /nfs/dbraw/zinc/74/49/11/291744911.db2.gz QPHSKATXZNPSKJ-LATUUFDJSA-N -1 0 626.611 2.089 1 0 biogenic,in-vitro KEAFRM CC(C)C[C@H](O)[C@]1(O)[C@H](O)[C@@H](Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3cc2C(C)C)O[C@@H](COC(=O)CC(=O)[O-])[C@@H]1O ZINC000085504425 565129370 /nfs/dbraw/zinc/12/93/70/565129370.db2.gz GQMAPKIKQPYCPJ-WSPQMMQCSA-N -1 0 630.643 2.271 1 0 biogenic,in-vitro KEAFRM CC(C)CCO[C@H]1[C@H](O)[C@@H](O)[C@H](COC(=O)CC(=O)[O-])O[C@@H]1Oc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O ZINC000085504502 560074874 /nfs/dbraw/zinc/07/48/74/560074874.db2.gz OCOHPRMYVUYJGS-XGEOBYPISA-N -1 0 572.563 2.440 1 0 biogenic,in-vitro KEAFRM COc1ccc(-c2cc(=O)c3c(O)c(OC4CCCCC4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1 ZINC000085506516 560074532 /nfs/dbraw/zinc/07/45/32/560074532.db2.gz GDFQZXQZNDFJAX-LAPBSPHLSA-N -1 0 558.536 2.157 1 0 biogenic,in-vitro KEAFRM [NH3+][C@@](O)(CCC(=O)N[C@@H](CS[C@@]12C=C[C@]3(CC(Cc4ccncc4)=C[C@H]4C(=O)OC1=C43)CCCCCC21CCCC1)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507453 291749242 /nfs/dbraw/zinc/74/92/42/291749242.db2.gz PJLAUELTZLTOEI-SPIVEHRTSA-N -1 0 738.860 2.450 1 0 biogenic,in-vitro KEAFRM CCC1([C@]2(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C=C[C@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC2=C43)CCCC1 ZINC000085507568 291737885 /nfs/dbraw/zinc/73/78/85/291737885.db2.gz AYTYLJSDZCYNMA-KSGNMKNCSA-N -1 0 682.796 2.206 1 0 biogenic,in-vitro KEAFRM CCC1([C@]2(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC2=C43)CCCC1 ZINC000085507572 291737894 /nfs/dbraw/zinc/73/78/94/291737894.db2.gz LWQVODSPEKSKCF-KSGNMKNCSA-N -1 0 684.812 2.430 1 0 biogenic,in-vitro KEAFRM CCC1([C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C2=C3CCC(Cc4ccncc4)=C[C@H]3C(=O)O2)CCCC1 ZINC000085507601 291737882 /nfs/dbraw/zinc/73/78/82/291737882.db2.gz HLMSBOHSGYCJEW-RNZXOJMVSA-N -1 0 658.774 2.040 1 0 biogenic,in-vitro KEAFRM CCC1([C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C2=C3CCC(Cc4ccncc4)=C(CCCO)[C@H]3C(=O)O2)CCCC1 ZINC000085507608 291737878 /nfs/dbraw/zinc/73/78/78/291737878.db2.gz BXMUNFDZYIJYTC-PZIQSPEPSA-N -1 0 716.854 2.182 1 0 biogenic,in-vitro KEAFRM CNC[NH2+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000085507622 565131789 /nfs/dbraw/zinc/13/17/89/565131789.db2.gz WWEZCFXVQZQUOC-QJJBCJIQSA-N -1 0 671.817 2.139 1 0 biogenic,in-vitro KEAFRM [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000085507641 291748922 /nfs/dbraw/zinc/74/89/22/291748922.db2.gz DFGKJYZVCQOKLN-VHJOFQCFSA-N -1 0 628.748 2.331 1 0 biogenic,in-vitro KEAFRM [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C(CCCO)[C@H]3C(=O)OC1=C32)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000085507649 565131820 /nfs/dbraw/zinc/13/18/20/565131820.db2.gz AHVUXVYCMUKUJJ-QMRSIBCWSA-N -1 0 686.828 2.474 1 0 biogenic,in-vitro KEAFRM CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C=C[C@H]2CC(Cc3ccccc3)=C[C@H]3C(=O)OC1=C32 ZINC000085507723 565131897 /nfs/dbraw/zinc/13/18/97/565131897.db2.gz HIYFGGWAGUBVPL-PSOLBTNOSA-N -1 0 611.717 2.322 1 0 biogenic,in-vitro KEAFRM CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC(Cc3ccccc3)=C[C@H]2C(=O)O1 ZINC000085507744 560074379 /nfs/dbraw/zinc/07/43/79/560074379.db2.gz VGALUKHOLZQOEH-WZYRSQIMSA-N -1 0 587.695 2.156 1 0 biogenic,in-vitro KEAFRM CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC(Cc3ccccc3)=C(CCCO)[C@H]2C(=O)O1 ZINC000085507762 565131800 /nfs/dbraw/zinc/13/18/00/565131800.db2.gz UVUQSLCRQBVSHH-WWQFTLRMSA-N -1 0 645.775 2.299 1 0 biogenic,in-vitro KEAFRM CCC1([C@]2(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]3CC=C[C@H]4C(=O)OC2=C43)CCCC1 ZINC000085507774 291737903 /nfs/dbraw/zinc/73/79/03/291737903.db2.gz NBZLSLCPSZHFPA-NHHXTUBMSA-N -1 0 577.700 2.104 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21 ZINC000085509337 291746700 /nfs/dbraw/zinc/74/67/00/291746700.db2.gz VZBONSLNZKGXDN-ODPNSEMFSA-N -1 0 638.622 2.129 1 0 biogenic,in-vitro KEAFRM COc1c2c3ccc1OCCc1ccc(cc1)C[C@@H]1Oc4cc(O[C@@H]5O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@H](O2)[C@H]31 ZINC000085509362 565133298 /nfs/dbraw/zinc/13/32/98/565133298.db2.gz NAZOSVLLNMPDBY-VRBMINDQSA-N -1 0 650.633 2.055 1 0 biogenic,in-vitro KEAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCCC3)[C@@H]21 ZINC000085509398 291746684 /nfs/dbraw/zinc/74/66/84/291746684.db2.gz PYJQRBOVPXFKQA-CRCGGIKDSA-N -1 0 616.616 2.221 1 0 biogenic,in-vitro KEAFRM CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)C4CCOCC4)[C@H](O)[C@H]3O)c2c1O ZINC000085511507 560073802 /nfs/dbraw/zinc/07/38/02/560073802.db2.gz UYAANLZUTRRDJF-VBPJRPLKSA-N -1 0 562.612 2.146 1 0 biogenic,in-vitro KEAFRM CC(=O)c1c(C)c(O)c2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@@H](OC=C[C@@H]5CCCC[C@@]54O)[C@H](O)[C@H]3O)c2c1O ZINC000085511582 560073794 /nfs/dbraw/zinc/07/37/94/560073794.db2.gz OORVGCNHQTUDPT-XJEWKCMYSA-N -1 0 530.526 2.120 1 0 biogenic,in-vitro KEAFRM CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@@H]4[C@@H](O)CC[C@H]5CC=CO[C@@]45[C@H](O)[C@H]3O)c2c1O ZINC000085511615 560073817 /nfs/dbraw/zinc/07/38/17/560073817.db2.gz KFZDXXTXYUYKJG-JUICIPABSA-N -1 0 500.500 2.024 1 0 biogenic,in-vitro KEAFRM CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@H]5C[C@H]5CC[C@]3(O)[C@@H](O)[C@]54O)c2c1O ZINC000085511624 291735358 /nfs/dbraw/zinc/73/53/58/291735358.db2.gz ZWWJTSQIDQFNSA-HNDXSIMASA-N -1 0 528.554 2.026 1 0 biogenic,in-vitro KEAFRM CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@](O)(CC[C@@H]5CCCC[C@@]45O)[C@H](O)[C@H]3O)c2c1O ZINC000085511631 291735368 /nfs/dbraw/zinc/73/53/68/291735368.db2.gz VHWUQZVKISIDAX-KMYNZFKQSA-N -1 0 516.543 2.026 1 0 biogenic,in-vitro KEAFRM CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@@H](OC=C[C@@H]5CCCC[C@@]54O)[C@H](O)[C@H]3O)c2c1O ZINC000085511680 560073811 /nfs/dbraw/zinc/07/38/11/560073811.db2.gz FZCSSMLSQSLUSS-WJQVAGJQSA-N -1 0 514.527 2.414 1 0 biogenic,in-vitro KEAFRM CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC4CCCCC4)[C@H](O)[C@H]3O)c2c1O ZINC000085511765 291735402 /nfs/dbraw/zinc/73/54/02/291735402.db2.gz KPIMARCDCNTXFU-TUMOOCHZSA-N -1 0 518.559 2.274 1 0 biogenic,in-vitro KEAFRM CC[C@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)[O-])cc3cc(C)c(C(=O)CCc4ccccc4)c(O)c32)O[C@@H]1CO ZINC000085511832 291739932 /nfs/dbraw/zinc/73/99/32/291739932.db2.gz CAVVYOCSCINFOW-ZSRSIIDISA-N -1 0 540.565 2.326 1 0 biogenic,in-vitro KEAFRM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085544546 574416632 /nfs/dbraw/zinc/41/66/32/574416632.db2.gz WBWWGRHZICKQGZ-BWEYIRKMSA-N -1 0 515.713 2.368 1 0 endogenous,in-man KEAFRM C[C@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3C(C(=O)C(=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-] ZINC000085643442 562753325 /nfs/dbraw/zinc/75/33/25/562753325.db2.gz HHCQRNABFNZPFW-KLMKBIGWSA-N -1 0 548.673 2.217 1 0 KEAFRM CC(C)CCCCCCCCC(=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 ZINC000085740056 562753365 /nfs/dbraw/zinc/75/33/65/562753365.db2.gz YFSXYWAZCKMYJN-JBBOGOJTSA-N -1 0 824.973 2.112 1 0 in-vivo KEAFRM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)[O-] ZINC000095539612 562755164 /nfs/dbraw/zinc/75/51/64/562755164.db2.gz ALVONKJSVBZOQC-FWEHEUNISA-N -1 0 713.862 2.253 1 0 KEAFRM CC[C@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095540456 562755772 /nfs/dbraw/zinc/75/57/72/562755772.db2.gz KBMAGHTWYBOHDY-WADKQMKDSA-N -1 0 787.959 2.489 1 0 KEAFRM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095540500 562755761 /nfs/dbraw/zinc/75/57/61/562755761.db2.gz MFRKVXMTBRZSQE-ZGPTWHFNSA-N -1 0 805.974 2.402 1 0 KEAFRM CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C ZINC000095541521 562756166 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CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C ZINC000095547571 562758827 /nfs/dbraw/zinc/75/88/27/562758827.db2.gz ICHGJOCWGRTROB-ORYMTKCHSA-N -1 0 763.893 2.300 1 0 KEAFRM O=C(OCc1cn(CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)[N-]C(=O)NC3=O)CC2)nn1)c1ccc(F)cc1 ZINC000095548804 562759493 /nfs/dbraw/zinc/75/94/93/562759493.db2.gz SVUOUTRIPGSFHF-UHFFFAOYSA-N -1 0 759.792 2.495 1 0 KEAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(C4(NS(=O)(=O)c5cc(Cl)ccc5Cl)CCCCC4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000095550528 562760257 /nfs/dbraw/zinc/76/02/57/562760257.db2.gz YDVXHNCFXLKIBH-LKERVBQFSA-N -1 0 808.641 2.178 1 0 KEAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(C(C)(C)NC(=O)c4ccc(-c5ccccc5F)cc4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000095550530 562760259 /nfs/dbraw/zinc/76/02/59/562760259.db2.gz BMSFJNJHTLICTQ-MOUSFOFFSA-N -1 0 757.719 2.204 1 0 KEAFRM CCCCOC(=O)NC1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1 ZINC000095554457 562761268 /nfs/dbraw/zinc/76/12/68/562761268.db2.gz SQHJPPLBQIFBAG-YTMVLYRLSA-N -1 0 723.828 2.391 1 0 KEAFRM COc1cccc(N2CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c3cc(OCC(=O)N4CCC[C@H]4C(=O)NC4CCC4)n(-c4ccccc4)n3)CC2)c1 ZINC000095555445 562761553 /nfs/dbraw/zinc/76/15/53/562761553.db2.gz GIKIIOPLMWUVJL-SMCANUKXSA-N -1 0 715.808 2.231 1 0 KEAFRM O=C([O-])CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1 ZINC000095555613 562761581 /nfs/dbraw/zinc/76/15/81/562761581.db2.gz ZCXOXKMUMNDDOV-SMCANUKXSA-N -1 0 743.818 2.355 1 0 KEAFRM COc1ccccc1Oc1c([N-]S(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncccn1 ZINC000095557490 562762120 /nfs/dbraw/zinc/76/21/20/562762120.db2.gz SNBHOBPELVBJFV-UHFFFAOYSA-N -1 0 511.520 2.354 1 0 KEAFRM CCC[C@@H]1O[C@@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000095583844 562773041 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