smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1ccc(=O)n(CC(=O)[O-])c1=O)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000003842680 561683974 /nfs/dbraw/zinc/68/39/74/561683974.db2.gz PBYPTCGOPWFUJE-LQGLAIQGSA-N -1 0 624.651 0.391 1 0 KCAFRM CS(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])CCCC1)C(=O)[O-] ZINC000003914644 561684498 /nfs/dbraw/zinc/68/44/98/561684498.db2.gz LPUDGHQMOAHMMF-JBACZVJFSA-N -1 0 584.692 0.318 1 0 in-man KCAFRM CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC=O)[C@H]5SC4)cn(CCF)c3c2F)CC1 ZINC000003917952 561685238 /nfs/dbraw/zinc/68/52/38/561685238.db2.gz RCMUTAQFNRKFSP-HOYKHHGWSA-N -1 0 609.583 0.526 1 0 KCAFRM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCNC(=O)Nc3ncc[nH]3)C2)C(=O)[O-])c(C)c1 ZINC000003923705 561686133 /nfs/dbraw/zinc/68/61/33/561686133.db2.gz VGELBWOMJQZBAK-RDJZCZTQSA-N -1 0 535.583 0.539 1 0 KCAFRM CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000003927806 561686924 /nfs/dbraw/zinc/68/69/24/561686924.db2.gz VKWWONDOCUPZRG-RESQWGQQSA-N -1 0 598.701 0.735 1 0 KCAFRM [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003946005 561689913 /nfs/dbraw/zinc/68/99/13/561689913.db2.gz IQPLOQWSCZRUCA-RYUDHWBXSA-N -1 0 521.346 0.376 1 0 in-vivo KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCN(C(=O)C=Cc2ccc(NC(N)=[NH2+])cc2)C1)C(=O)[O-] ZINC000003949790 561690234 /nfs/dbraw/zinc/69/02/34/561690234.db2.gz UDFNVENGUDURFM-FNTDWBRVSA-N -1 0 516.555 0.039 1 0 KCAFRM O=C(CN1C(=O)N[C@@H](CCCNc2ncccn2)C1=O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000003959168 561690942 /nfs/dbraw/zinc/69/09/42/561690942.db2.gz LSRGWAWHLWBSEJ-IRXDYDNUSA-N -1 0 513.511 0.085 1 0 KCAFRM O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000003981849 561692649 /nfs/dbraw/zinc/69/26/49/561692649.db2.gz FQMVMULCHDNQMG-INIZCTEOSA-N -1 0 542.039 0.961 1 0 KCAFRM COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)[O-])cc3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000004392924 561694754 /nfs/dbraw/zinc/69/47/54/561694754.db2.gz AMJSCFXFUOZPAR-VPUSJEBWSA-N -1 0 610.605 0.978 1 0 KCAFRM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCNC(=O)Nc3ncc[nH]3)C2)C(=O)[O-])c(C)c1 ZINC000005494189 561696047 /nfs/dbraw/zinc/69/60/47/561696047.db2.gz VGELBWOMJQZBAK-WBVHZDCISA-N -1 0 535.583 0.539 1 0 KCAFRM CSc1nc2occ([O-])c2c(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1 ZINC000005811973 561698545 /nfs/dbraw/zinc/69/85/45/561698545.db2.gz JGDSZHKZMDPVTA-FHXVVSRQSA-N -1 0 527.508 0.269 1 0 KCAFRM [NH3+][C@@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000005845860 561699416 /nfs/dbraw/zinc/69/94/16/561699416.db2.gz IQPLOQWSCZRUCA-NWDGAFQWSA-N -1 0 521.346 0.376 1 0 KCAFRM [NH3+][C@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000005845863 561699451 /nfs/dbraw/zinc/69/94/51/561699451.db2.gz IQPLOQWSCZRUCA-NEPJUHHUSA-N -1 0 521.346 0.376 1 0 KCAFRM [NH3+][C@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000005845868 561699395 /nfs/dbraw/zinc/69/93/95/561699395.db2.gz IQPLOQWSCZRUCA-VXGBXAGGSA-N -1 0 521.346 0.376 1 0 KCAFRM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1O ZINC000006006168 561701524 /nfs/dbraw/zinc/70/15/24/561701524.db2.gz GVBRVIKSOFNBJJ-XUWVNRHRSA-N -1 0 595.283 0.281 1 0 KCAFRM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000008214659 561705303 /nfs/dbraw/zinc/70/53/03/561705303.db2.gz YCDUQXXFNZLWJU-CROMWVBPSA-N -1 0 672.702 0.361 1 0 in-man KCAFRM CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCC(=O)[O-])cc3)nc2c(=O)n(CCC)c1=O ZINC000012405712 561710647 /nfs/dbraw/zinc/71/06/47/561710647.db2.gz OIAISWGRXLQNOC-UHFFFAOYSA-N -1 0 528.566 0.849 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000013439201 561712354 /nfs/dbraw/zinc/71/23/54/561712354.db2.gz ZAMZIVNMHOZUCZ-AVGNSLFASA-N -1 0 508.519 0.470 1 0 KCAFRM CC1(C)CCN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])[C@@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)[O-] ZINC000013491440 561716280 /nfs/dbraw/zinc/71/62/80/561716280.db2.gz QRPCKZKAIDYUFX-WAOWUJCRSA-N -1 0 510.632 0.894 1 0 KCAFRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1I ZINC000013520175 561717029 /nfs/dbraw/zinc/71/70/29/561717029.db2.gz BMWYPIWSQSWTKG-UHFFFAOYSA-N -1 0 503.325 0.549 1 0 KCAFRM [NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1CCC[C@H]1C(=O)[O-])C(=O)[O-] ZINC000013599987 561721461 /nfs/dbraw/zinc/72/14/61/561721461.db2.gz UAEWWVGRJQPRGP-OTWHNJEPSA-N -1 0 506.556 0.836 1 0 KCAFRM COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])cc1 ZINC000013605038 561721759 /nfs/dbraw/zinc/72/17/59/561721759.db2.gz TYPSWTXTVXSDRV-PMACEKPBSA-N -1 0 514.535 0.910 1 0 KCAFRM NC(=[NH2+])c1ccc(OCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000013605040 561721684 /nfs/dbraw/zinc/72/16/84/561721684.db2.gz WHYOEQFNHKMVED-OALUTQOASA-N -1 0 500.508 0.607 1 0 KCAFRM NC(=[NH2+])c1ccc(OCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000013605046 561721763 /nfs/dbraw/zinc/72/17/63/561721763.db2.gz NRWOARXNGLTTHY-PMACEKPBSA-N -1 0 514.535 0.997 1 0 KCAFRM NC(=[NH2+])c1ccc(C(=O)NCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000013730679 561725172 /nfs/dbraw/zinc/72/51/72/561725172.db2.gz MMJGEMMKTSZSIJ-PMACEKPBSA-N -1 0 525.562 0.642 1 0 KCAFRM C[C@@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CCCC(=O)[O-])C(C)(C)C)C(=O)C(F)(F)F ZINC000013775860 561728559 /nfs/dbraw/zinc/72/85/59/561728559.db2.gz LSSZMSBAZDQEGD-BFQNTYOBSA-N -1 0 510.510 0.371 1 0 KCAFRM C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CCCC(=O)[O-])C(C)(C)C)C(=O)C(F)(F)F ZINC000013775861 561728552 /nfs/dbraw/zinc/72/85/52/561728552.db2.gz LSSZMSBAZDQEGD-MQIPJXDCSA-N -1 0 510.510 0.371 1 0 KCAFRM CCN(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)CCCC1CC[NH2+]CC1 ZINC000013780055 561729061 /nfs/dbraw/zinc/72/90/61/561729061.db2.gz BEIVRYVGCFXIIG-SFTDATJTSA-N -1 0 518.611 0.776 1 0 KCAFRM NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000013835666 561734302 /nfs/dbraw/zinc/73/43/02/561734302.db2.gz XNOCKRPGZKAOEL-OALUTQOASA-N -1 0 516.605 0.767 1 0 KCAFRM CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccccc1)C(C)C ZINC000014286692 561739220 /nfs/dbraw/zinc/73/92/20/561739220.db2.gz JVXRRFRUQUYMEM-QFXLSNSZSA-N -1 0 598.653 0.693 1 0 KCAFRM COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 ZINC000014488277 571709871 /nfs/dbraw/zinc/70/98/71/571709871.db2.gz RDTAGQKYPGLCBK-JKQNWLLZSA-N -1 0 516.455 0.673 1 0 endogenous,in-man KCAFRM COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 ZINC000014488279 571710085 /nfs/dbraw/zinc/71/00/85/571710085.db2.gz RDTAGQKYPGLCBK-BXRWZWRSSA-N -1 0 516.455 0.673 1 0 endogenous,in-man KCAFRM COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 ZINC000014488281 571709851 /nfs/dbraw/zinc/70/98/51/571709851.db2.gz RDTAGQKYPGLCBK-NHCQRECTSA-N -1 0 516.455 0.673 1 0 endogenous,in-man KCAFRM COc1ccc(-c2coc3cc(O[C@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 ZINC000014488283 571709994 /nfs/dbraw/zinc/70/99/94/571709994.db2.gz RDTAGQKYPGLCBK-LTWLMLOISA-N -1 0 516.455 0.673 1 0 endogenous,in-man KCAFRM O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c(O)c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@H](O)[C@H]1O ZINC000014811797 571724441 /nfs/dbraw/zinc/72/44/41/571724441.db2.gz FRAUJUKWSKMNJY-CXLXCHCKSA-N -1 0 518.427 0.076 1 0 endogenous,in-man KCAFRM O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c(O)c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@@H](O)[C@H]1O ZINC000014811799 571724367 /nfs/dbraw/zinc/72/43/67/571724367.db2.gz FRAUJUKWSKMNJY-ZFXDIBMWSA-N -1 0 518.427 0.076 1 0 endogenous,in-man KCAFRM O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c(O)c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@H](O)[C@@H]1O ZINC000014811801 571724360 /nfs/dbraw/zinc/72/43/60/571724360.db2.gz FRAUJUKWSKMNJY-UMAORYOQSA-N -1 0 518.427 0.076 1 0 endogenous,in-man KCAFRM CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000014946690 561744084 /nfs/dbraw/zinc/74/40/84/561744084.db2.gz BJBLHHSLRSJTCF-QWCYLASJSA-N -1 0 611.737 0.970 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000014946691 561744088 /nfs/dbraw/zinc/74/40/88/561744088.db2.gz BJBLHHSLRSJTCF-CWMMHYCISA-N -1 0 611.737 0.970 1 0 KCAFRM Nc1c(Br)cc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1I ZINC000014948370 561744909 /nfs/dbraw/zinc/74/49/09/561744909.db2.gz YAHPNJWQRCEXRQ-UHFFFAOYSA-N -1 0 540.184 0.936 1 0 KCAFRM Nc1c(I)cc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1I ZINC000014948373 561744844 /nfs/dbraw/zinc/74/48/44/561744844.db2.gz GZOGYGSYSRTUBF-UHFFFAOYSA-N -1 0 587.184 0.778 1 0 KCAFRM CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(=O)[O-] ZINC000014960481 561748349 /nfs/dbraw/zinc/74/83/49/561748349.db2.gz GPLMKVIDPMVWFS-SAEJZUBTSA-N -1 0 600.779 0.852 1 0 KCAFRM O=C([O-])[C@H](CNS(=O)(=O)CCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000014969642 561750873 /nfs/dbraw/zinc/75/08/73/561750873.db2.gz MBFIQQHFGSGWIJ-PMACEKPBSA-N -1 0 509.606 0.571 1 0 KCAFRM COc1ccccc1CNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)[O-] ZINC000014969712 561750831 /nfs/dbraw/zinc/75/08/31/561750831.db2.gz IJVALYLNCGFECG-OALUTQOASA-N -1 0 504.565 0.917 1 0 KCAFRM COc1cccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)[O-])c1 ZINC000014969723 561750795 /nfs/dbraw/zinc/75/07/95/561750795.db2.gz IBHIFSHZLJMWOR-PMACEKPBSA-N -1 0 504.565 0.917 1 0 KCAFRM COc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000014969732 561750803 /nfs/dbraw/zinc/75/08/03/561750803.db2.gz HXQSPHFKERIJQL-PMACEKPBSA-N -1 0 504.565 0.917 1 0 KCAFRM CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)[O-])cc1 ZINC000014969784 561750815 /nfs/dbraw/zinc/75/08/15/561750815.db2.gz NYZADMDQTNWWCP-PMACEKPBSA-N -1 0 552.631 0.312 1 0 KCAFRM CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)[O-])cc1 ZINC000014969798 561750821 /nfs/dbraw/zinc/75/08/21/561750821.db2.gz GHPLFHIXHHDDET-SFTDATJTSA-N -1 0 531.591 0.867 1 0 KCAFRM CN([C@@H]1CCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCN(C)CC1 ZINC000014979576 561752791 /nfs/dbraw/zinc/75/27/91/561752791.db2.gz YLIYNHWYALYMOQ-QGZVFWFLSA-N -1 0 508.576 0.277 1 0 KCAFRM CN([C@H]1CCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCN(C)CC1 ZINC000014979579 561752765 /nfs/dbraw/zinc/75/27/65/561752765.db2.gz YLIYNHWYALYMOQ-KRWDZBQOSA-N -1 0 508.576 0.277 1 0 KCAFRM CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]CC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)CC2)ccc1O ZINC000025419157 561762699 /nfs/dbraw/zinc/76/26/99/561762699.db2.gz LXAPTQSVPDBLJM-GMAHTHKFSA-N -1 0 578.644 0.961 1 0 KCAFRM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)[O-])cc1 ZINC000025973099 561763438 /nfs/dbraw/zinc/76/34/38/561763438.db2.gz BIXHEODPDCNUDB-HNNXBMFYSA-N -1 0 511.543 0.928 1 0 KCAFRM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)C(=O)[O-])cc1 ZINC000025973108 561763417 /nfs/dbraw/zinc/76/34/17/561763417.db2.gz BIXHEODPDCNUDB-OAHLLOKOSA-N -1 0 511.543 0.928 1 0 KCAFRM O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc21 ZINC000026160827 561768537 /nfs/dbraw/zinc/76/85/37/561768537.db2.gz ZFRKUBFLXLBMNZ-KRWDZBQOSA-N -1 0 558.642 0.856 1 0 KCAFRM NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000026165189 561769073 /nfs/dbraw/zinc/76/90/73/561769073.db2.gz JCOGRWPRTDPJTH-RJGXRXQPSA-N -1 0 594.625 0.591 1 0 KCAFRM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3cccc4c(=O)cccc3-4)CS[C@H]12)c1csc(N)n1 ZINC000026188814 561773032 /nfs/dbraw/zinc/77/30/32/561773032.db2.gz DSZNZNSUKUTRTL-PQFQYKRASA-N -1 0 540.583 0.781 1 0 KCAFRM CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000026247844 561773636 /nfs/dbraw/zinc/77/36/36/561773636.db2.gz NTOICOGZAADBIV-MTQWNXOMSA-N -1 0 584.674 0.298 1 0 KCAFRM CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000026251199 561774107 /nfs/dbraw/zinc/77/41/07/561774107.db2.gz KSMSPMKPVAUQAX-UMPHLXDOSA-N -1 0 598.701 0.687 1 0 KCAFRM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3cccc4ccc(=O)cc3-4)CS[C@H]12)c1csc(N)n1 ZINC000026261487 561775635 /nfs/dbraw/zinc/77/56/35/561775635.db2.gz MQMCPHSQZPESIP-PQFQYKRASA-N -1 0 540.583 0.781 1 0 KCAFRM CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000026262927 561775791 /nfs/dbraw/zinc/77/57/91/561775791.db2.gz GBGNTWNIJJNICS-LJHGKCNASA-N -1 0 584.674 0.345 1 0 KCAFRM Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])NC1=O ZINC000026392382 561786060 /nfs/dbraw/zinc/78/60/60/561786060.db2.gz QCARBOMWSZPHJX-RPEQPCMISA-N -1 0 608.696 0.503 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)N[C@@H](C(N)=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-] ZINC000026404597 561789706 /nfs/dbraw/zinc/78/97/06/561789706.db2.gz GZZHKYWAQZDBLN-HQQTUDOKSA-N -1 0 655.753 0.891 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)N[C@H](C(N)=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-] ZINC000026404600 561789734 /nfs/dbraw/zinc/78/97/34/561789734.db2.gz GZZHKYWAQZDBLN-KTHKBMNISA-N -1 0 655.753 0.891 1 0 KCAFRM [NH3+]CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1CCC[C@H]1C(=O)[O-])C(=O)[O-] ZINC000026476690 561791201 /nfs/dbraw/zinc/79/12/01/561791201.db2.gz UAEWWVGRJQPRGP-QRVBRYPASA-N -1 0 506.556 0.836 1 0 KCAFRM CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnnn3CC(=O)[O-])CO[C@@H]21 ZINC000026480182 561791529 /nfs/dbraw/zinc/79/15/29/561791529.db2.gz OMVKDWDUCSMCMK-IAPPQJPRSA-N -1 0 624.632 0.761 1 0 KCAFRM CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O ZINC000026494957 561794156 /nfs/dbraw/zinc/79/41/56/561794156.db2.gz HZCRFCIQOSPDLO-NZUMNYOTSA-N -1 0 559.664 0.837 1 0 KCAFRM COc1ccc(C[C@@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])cc1 ZINC000026495254 561794189 /nfs/dbraw/zinc/79/41/89/561794189.db2.gz TYPSWTXTVXSDRV-WOJBJXKFSA-N -1 0 514.535 0.910 1 0 KCAFRM COc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])cc1 ZINC000026495257 561794206 /nfs/dbraw/zinc/79/42/06/561794206.db2.gz TYPSWTXTVXSDRV-UXHICEINSA-N -1 0 514.535 0.910 1 0 KCAFRM NC(=[NH2+])c1ccc(OCCCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000026497827 561794692 /nfs/dbraw/zinc/79/46/92/561794692.db2.gz WHYOEQFNHKMVED-MOPGFXCFSA-N -1 0 500.508 0.607 1 0 KCAFRM NC(=[NH2+])c1ccc(OCCCCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000026499487 561795101 /nfs/dbraw/zinc/79/51/01/561795101.db2.gz NRWOARXNGLTTHY-UXHICEINSA-N -1 0 514.535 0.997 1 0 KCAFRM O=C([O-])c1ccccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CC[NH2+]CC1)C2)C(=O)[O-] ZINC000026509193 561797005 /nfs/dbraw/zinc/79/70/05/561797005.db2.gz XWBPHLLWVDTCSH-NRFANRHFSA-N -1 0 558.613 0.892 1 0 KCAFRM O=C([O-])c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(c2)C(=O)N(CCC2CC[NH2+]CC2)C3)C(=O)[O-])cc1 ZINC000026509198 561796892 /nfs/dbraw/zinc/79/68/92/561796892.db2.gz HXYXRRMFBLDLDJ-QFIPXVFZSA-N -1 0 558.613 0.892 1 0 KCAFRM CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])CS(=O)(=O)[C@H]12 ZINC000026570142 561797892 /nfs/dbraw/zinc/79/78/92/561797892.db2.gz VWDIAQLSGGZXOF-VDZJLULYSA-N -1 0 524.548 0.616 1 0 KCAFRM CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])CS(=O)(=O)[C@@H]12 ZINC000026570146 561797903 /nfs/dbraw/zinc/79/79/03/561797903.db2.gz VWDIAQLSGGZXOF-IEZWGBDMSA-N -1 0 524.548 0.616 1 0 KCAFRM COC[C@H](NC(=O)[C@@H](COCc1ccccc1)NS(C)(=O)=O)C(=O)C(=O)[N-]OCc1ccccc1 ZINC000026576179 561799927 /nfs/dbraw/zinc/79/99/27/561799927.db2.gz BLONINFSPNAIPV-VQTJNVASSA-N -1 0 507.565 0.069 1 0 KCAFRM CC(C)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](Cc2ccccc2)NC1=O ZINC000026576218 561800123 /nfs/dbraw/zinc/80/01/23/561800123.db2.gz ZNQOPZHWWHVGAE-KVZQYWQLSA-N -1 0 571.675 0.350 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026578366 561803164 /nfs/dbraw/zinc/80/31/64/561803164.db2.gz ZNUTWYPCQLLNMQ-PAPPXSOASA-N -1 0 546.731 0.892 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026578367 561803215 /nfs/dbraw/zinc/80/32/15/561803215.db2.gz ZNUTWYPCQLLNMQ-AINOVGTFSA-N -1 0 546.731 0.892 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026578368 561803275 /nfs/dbraw/zinc/80/32/75/561803275.db2.gz ZNUTWYPCQLLNMQ-GVMRPCBKSA-N -1 0 546.731 0.892 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026578369 561803248 /nfs/dbraw/zinc/80/32/48/561803248.db2.gz ZNUTWYPCQLLNMQ-YMYKFTITSA-N -1 0 546.731 0.892 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])C(C)C ZINC000026578508 561803410 /nfs/dbraw/zinc/80/34/10/561803410.db2.gz NCWFTLAOCWDZLU-MWACGWALSA-N -1 0 617.810 0.397 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])C(C)C ZINC000026578509 561803431 /nfs/dbraw/zinc/80/34/31/561803431.db2.gz NCWFTLAOCWDZLU-VYXQPWHZSA-N -1 0 617.810 0.397 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])C(C)C ZINC000026578510 561803458 /nfs/dbraw/zinc/80/34/58/561803458.db2.gz NCWFTLAOCWDZLU-LKNJQJTNSA-N -1 0 617.810 0.397 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])C(C)C ZINC000026578511 561803403 /nfs/dbraw/zinc/80/34/03/561803403.db2.gz NCWFTLAOCWDZLU-BINNAEOASA-N -1 0 617.810 0.397 1 0 KCAFRM CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)c1ccccc1)C(C)C ZINC000026579974 561805332 /nfs/dbraw/zinc/80/53/32/561805332.db2.gz PUDDAFHXDRBDFH-CFZKCAPKSA-N -1 0 568.627 0.927 1 0 KCAFRM CC(C)[C@H](NC(=O)C(=O)Nc1cnccn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F ZINC000026638146 561806194 /nfs/dbraw/zinc/80/61/94/561806194.db2.gz KTOSNSDXQPHMPE-SGTLLEGYSA-N -1 0 543.430 0.720 1 0 KCAFRM CCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C ZINC000026639099 561806384 /nfs/dbraw/zinc/80/63/84/561806384.db2.gz SWSGIYLYIACDLV-DQVRNGEASA-N -1 0 520.583 0.024 1 0 KCAFRM COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O ZINC000026665541 561811111 /nfs/dbraw/zinc/81/11/11/561811111.db2.gz DPSXXNUNWHUVDI-XLAORIBOSA-N -1 0 526.414 0.296 1 0 KCAFRM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000026674639 561813629 /nfs/dbraw/zinc/81/36/29/561813629.db2.gz QFYFCIBCLVNGDV-ZEWNOJEFSA-N -1 0 620.729 0.791 1 0 KCAFRM CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000026747999 561819172 /nfs/dbraw/zinc/81/91/72/561819172.db2.gz GHTPYYUCGWNRAW-SSUZURRFSA-N -1 0 618.691 0.624 1 0 KCAFRM CCC[C@@H]1CCN(C(=O)[C@@H]2Cc3c[nH]c4cccc(c34)CC(=O)N2)[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026748020 561819153 /nfs/dbraw/zinc/81/91/53/561819153.db2.gz LCBZYCKATXAHNQ-KACMMHQYSA-N -1 0 644.729 0.941 1 0 KCAFRM CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026752189 561819917 /nfs/dbraw/zinc/81/99/17/561819917.db2.gz NEQGGKWHVHARDC-BLKABHOGSA-N -1 0 610.753 0.036 1 0 KCAFRM CCC(CC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026819353 561820914 /nfs/dbraw/zinc/82/09/14/561820914.db2.gz BGZYQFYFUXYFFA-MLCQCVOFSA-N -1 0 640.779 0.109 1 0 KCAFRM CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CO)CC(C)C)C(C)(C)C ZINC000026821962 561821366 /nfs/dbraw/zinc/82/13/66/561821366.db2.gz XWGCZIYIQOQUJD-DEJKCJRPSA-N -1 0 611.781 0.934 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026832188 561823169 /nfs/dbraw/zinc/82/31/69/561823169.db2.gz GNIDWLAPCWUBFN-ALRJODRESA-N -1 0 635.759 0.899 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026832828 561823314 /nfs/dbraw/zinc/82/33/14/561823314.db2.gz KEFXDIXCXOYVNK-ALRJODRESA-N -1 0 635.759 0.899 1 0 KCAFRM CC(=O)N[C@@H]1[C@H](O)C[C@@](OCCCCCCC(=O)NCc2cccc3ccccc32)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000026843454 561826121 /nfs/dbraw/zinc/82/61/21/561826121.db2.gz KHCOGJCQVKPQKQ-RHPVEPNGSA-N -1 0 576.643 0.573 1 0 KCAFRM CC(=O)N[C@@H]1[C@H](O)C[C@@](OCCCCCCCCC(=O)NCc2ccccc2)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000026843516 561826106 /nfs/dbraw/zinc/82/61/06/561826106.db2.gz YIZGJSUCAWBTKH-CMYONVRASA-N -1 0 554.637 0.200 1 0 KCAFRM CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026982805 561831445 /nfs/dbraw/zinc/83/14/45/561831445.db2.gz ZQOILFFBJUNGRA-QFQQFFJLSA-N -1 0 716.833 0.350 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1cccc(C(=O)[C@@H]([NH3+])CCC(=O)[O-])c1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026984817 561831735 /nfs/dbraw/zinc/83/17/35/561831735.db2.gz XZHQGLCGSMENBD-IWFBPKFRSA-N -1 0 565.624 0.300 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1ccc(C(=O)[C@@H]([NH3+])CCC(=O)[O-])cc1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026988883 561832270 /nfs/dbraw/zinc/83/22/70/561832270.db2.gz WJWDJHVIUKJIBL-IWFBPKFRSA-N -1 0 565.624 0.300 1 0 KCAFRM CC[C@@H](C)[C@@H](NC(=O)C1(NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])C(C)C)CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026990297 561832410 /nfs/dbraw/zinc/83/24/10/561832410.db2.gz BAISQMYDODNICA-KJBSEPCPSA-N -1 0 730.860 0.788 1 0 KCAFRM CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026991193 561832504 /nfs/dbraw/zinc/83/25/04/561832504.db2.gz ZQOILFFBJUNGRA-RLGJHICRSA-N -1 0 716.833 0.350 1 0 KCAFRM O=C1C[C@H](NCc2nnn[n-]2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 ZINC000027083536 561835603 /nfs/dbraw/zinc/83/56/03/561835603.db2.gz GBUQWNAGAFHSPN-NYMHPOLGSA-N -1 0 662.755 0.842 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000027103296 561839284 /nfs/dbraw/zinc/83/92/84/561839284.db2.gz OUOSEOADLYTQIM-LEAZDLGRSA-N -1 0 563.652 0.603 1 0 KCAFRM CC(C)(C)[C@H](NC(=O)CCc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027105964 561840138 /nfs/dbraw/zinc/84/01/38/561840138.db2.gz PPHNUTLPTANUKD-SXWKCWPCSA-N -1 0 540.621 0.662 1 0 KCAFRM CC(C)(C)[C@H](NC(=O)Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027105971 561840164 /nfs/dbraw/zinc/84/01/64/561840164.db2.gz BVCQRIMNJALALQ-CNNODRBYSA-N -1 0 526.594 0.272 1 0 KCAFRM 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)CC(N)=O ZINC000027180009 561841642 /nfs/dbraw/zinc/84/16/42/561841642.db2.gz LVKFAVXFXLSRNY-FWEHEUNISA-N -1 0 677.759 0.260 1 0 KCAFRM 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)[C@@H]([NH3+])CC(=O)[O-] ZINC000027181435 561841878 /nfs/dbraw/zinc/84/18/78/561841878.db2.gz MSGQQEMPTZZSDG-BLVAWXTGSA-N -1 0 707.785 0.187 1 0 KCAFRM 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)CC(=O)OC ZINC000027188376 561843045 /nfs/dbraw/zinc/84/30/45/561843045.db2.gz ZLRHNAHQIXSPTR-LJWNLINESA-N -1 0 692.770 0.948 1 0 KCAFRM 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)[C@H]([NH3+])CC(=O)[O-] ZINC000027190618 561843413 /nfs/dbraw/zinc/84/34/13/561843413.db2.gz MSGQQEMPTZZSDG-OFGRGEMESA-N -1 0 707.785 0.187 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027426740 561858486 /nfs/dbraw/zinc/85/84/86/561858486.db2.gz NTOICOGZAADBIV-KXEAFHOWSA-N -1 0 584.674 0.298 1 0 KCAFRM CC(C)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](Cc2ccc(O)cc2)NC1=O ZINC000027431051 561859335 /nfs/dbraw/zinc/85/93/35/561859335.db2.gz CZUTYPMDQXVFIN-WGNYYXNJSA-N -1 0 587.674 0.055 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027431295 561859353 /nfs/dbraw/zinc/85/93/53/561859353.db2.gz KSMSPMKPVAUQAX-WICATIIFSA-N -1 0 598.701 0.687 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027431300 561859341 /nfs/dbraw/zinc/85/93/41/561859341.db2.gz BCOTYZPOPMIHQH-VCHRRKICSA-N -1 0 598.701 0.735 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS(=O)(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027432504 561859618 /nfs/dbraw/zinc/85/96/18/561859618.db2.gz BDGDGFUNKMWECN-MQZWXTIWSA-N -1 0 646.767 0.244 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027432771 561859585 /nfs/dbraw/zinc/85/95/85/561859585.db2.gz GBGNTWNIJJNICS-QPWVLVGYSA-N -1 0 584.674 0.345 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027432822 561859557 /nfs/dbraw/zinc/85/95/57/561859557.db2.gz KICGXPUIXJJCPI-PFHNCQMRSA-N -1 0 598.701 0.735 1 0 KCAFRM COC(=O)n1cc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(=O)[O-])NC2=O)c2ccccc21 ZINC000027433834 561859779 /nfs/dbraw/zinc/85/97/79/561859779.db2.gz NMJRWIHVPCKZOY-YYMDCFOUSA-N -1 0 668.748 0.919 1 0 KCAFRM CC(C)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](Cc2ccccc2)NC1=O ZINC000027434632 561859885 /nfs/dbraw/zinc/85/98/85/561859885.db2.gz ZNQOPZHWWHVGAE-WGNYYXNJSA-N -1 0 571.675 0.350 1 0 KCAFRM CC[C@@H](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[nH]c3ccccc23)NC1=O ZINC000027434651 561859833 /nfs/dbraw/zinc/85/98/33/561859833.db2.gz HLEWFTJDBGBVDV-JTQGEXQXSA-N -1 0 610.712 0.831 1 0 KCAFRM CCCC[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[nH]c3ccccc23)NC1=O ZINC000027434659 561859816 /nfs/dbraw/zinc/85/98/16/561859816.db2.gz KZHUMSHTFXQYHR-XPICPDFBSA-N -1 0 610.712 0.975 1 0 KCAFRM CC(C)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](Cc2cn(C=O)c3ccccc23)NC1=O ZINC000027435238 561859996 /nfs/dbraw/zinc/85/99/96/561859996.db2.gz VPNPHPSUEOSIBN-YYMDCFOUSA-N -1 0 638.722 0.343 1 0 KCAFRM CCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O ZINC000027435555 561860085 /nfs/dbraw/zinc/86/00/85/561860085.db2.gz ZDJRFWARBWTXTG-VMAPGKTHSA-N -1 0 610.712 0.975 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027435687 561860139 /nfs/dbraw/zinc/86/01/39/561860139.db2.gz NWQZLQCQCFLNFV-DXWICKMPSA-N -1 0 582.658 0.195 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027436118 561860060 /nfs/dbraw/zinc/86/00/60/561860060.db2.gz XFTMEFVDXFMXNJ-MGCKMXKFSA-N -1 0 650.737 0.291 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027436711 561860218 /nfs/dbraw/zinc/86/02/18/561860218.db2.gz SMYZXXFBTNWPLI-AOGDTGQESA-N -1 0 612.728 0.981 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSCN2C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027436857 561860220 /nfs/dbraw/zinc/86/02/20/561860220.db2.gz HCGFJTFHFRFAHG-JAWPICGBSA-N -1 0 628.752 0.742 1 0 KCAFRM CCC[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[nH]c3ccccc23)NC1=O ZINC000027436867 561860179 /nfs/dbraw/zinc/86/01/79/561860179.db2.gz ODSZEIMBXHXVCJ-JAWPICGBSA-N -1 0 596.685 0.585 1 0 KCAFRM Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000027518921 561862757 /nfs/dbraw/zinc/86/27/57/561862757.db2.gz WUKDUCCXRVBEIK-ZVHZXABRSA-N -1 0 579.532 0.915 1 0 KCAFRM COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)c1c[nH]c2ccccc21 ZINC000027523951 561865309 /nfs/dbraw/zinc/86/53/09/561865309.db2.gz YVQVSOLFXPEAIO-VGVPKUIYSA-N -1 0 512.387 0.072 1 0 KCAFRM O=C([O-])CN(C(=O)CNC(=O)OCN1C(=O)c2ccccc2S1(=O)=O)C(=O)OCc1ccccc1 ZINC000027550725 561867924 /nfs/dbraw/zinc/86/79/24/561867924.db2.gz TVANCMITHMNUJV-UHFFFAOYSA-N -1 0 505.461 0.765 1 0 KCAFRM NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000027553341 561868605 /nfs/dbraw/zinc/86/86/05/561868605.db2.gz XNOCKRPGZKAOEL-MOPGFXCFSA-N -1 0 516.605 0.767 1 0 KCAFRM NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)[O-])cc1 ZINC000027636954 561874708 /nfs/dbraw/zinc/87/47/08/561874708.db2.gz LVSPYTCBNXAPTH-FQEVSTJZSA-N -1 0 512.544 0.145 1 0 KCAFRM NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)[O-])cc1 ZINC000027636961 561874712 /nfs/dbraw/zinc/87/47/12/561874712.db2.gz LVSPYTCBNXAPTH-HXUWFJFHSA-N -1 0 512.544 0.145 1 0 KCAFRM CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000027766986 561884829 /nfs/dbraw/zinc/88/48/29/561884829.db2.gz SOAQPVOWAVHTOH-HJOGWXRNSA-N -1 0 622.679 0.892 1 0 KCAFRM CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC=O)[C@@H]5SC4)cn(CCF)c3c2F)CC1 ZINC000027900829 561890994 /nfs/dbraw/zinc/89/09/94/561890994.db2.gz RCMUTAQFNRKFSP-KOSHJBKYSA-N -1 0 609.583 0.526 1 0 KCAFRM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)C(=O)[O-] ZINC000027989006 561892712 /nfs/dbraw/zinc/89/27/12/561892712.db2.gz PMVIYSNELPLCIY-JPLJXNOCSA-N -1 0 524.640 0.369 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)[O-] ZINC000028013625 561896825 /nfs/dbraw/zinc/89/68/25/561896825.db2.gz WEBBJPGIYDHVGY-VHFKECKOSA-N -1 0 660.769 0.807 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C(=O)NCCCC(=O)[O-] ZINC000028020607 561898446 /nfs/dbraw/zinc/89/84/46/561898446.db2.gz WEBBJPGIYDHVGY-CKRDVPRESA-N -1 0 660.769 0.807 1 0 KCAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CC(=O)OC[C@H]4C=C[C@H](n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 ZINC000028102005 561901724 /nfs/dbraw/zinc/90/17/24/561901724.db2.gz QTYCOBPHZQCRJA-UZUQRXQVSA-N -1 0 583.573 0.836 1 0 KCAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CC(=O)OC[C@@H]4C=C[C@H](n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 ZINC000028102012 561901799 /nfs/dbraw/zinc/90/17/99/561901799.db2.gz QTYCOBPHZQCRJA-GAJHUEQPSA-N -1 0 583.573 0.836 1 0 KCAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CC(=O)OC[C@H]4C=C[C@@H](n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 ZINC000028102019 561901786 /nfs/dbraw/zinc/90/17/86/561901786.db2.gz QTYCOBPHZQCRJA-HXOBKFHXSA-N -1 0 583.573 0.836 1 0 KCAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CC(=O)OC[C@@H]4C=C[C@@H](n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 ZINC000028102027 561901762 /nfs/dbraw/zinc/90/17/62/561901762.db2.gz QTYCOBPHZQCRJA-SBUREZEXSA-N -1 0 583.573 0.836 1 0 KCAFRM CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O ZINC000028125325 561904952 /nfs/dbraw/zinc/90/49/52/561904952.db2.gz YDWMZYBWKLFQKO-AKSNENBUSA-N -1 0 530.586 0.200 1 0 KCAFRM CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O ZINC000028125331 561904884 /nfs/dbraw/zinc/90/48/84/561904884.db2.gz YDWMZYBWKLFQKO-BXNZUYAZSA-N -1 0 530.586 0.200 1 0 KCAFRM CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000028128616 561905200 /nfs/dbraw/zinc/90/52/00/561905200.db2.gz ZFUKMGBZRXETJQ-HKUYNNGSSA-N -1 0 576.655 0.203 1 0 KCAFRM CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000028128621 561905277 /nfs/dbraw/zinc/90/52/77/561905277.db2.gz ZFUKMGBZRXETJQ-PKOBYXMFSA-N -1 0 576.655 0.203 1 0 KCAFRM CCCCN(C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028129181 561905426 /nfs/dbraw/zinc/90/54/26/561905426.db2.gz CSEDBYKWGJUWMQ-FUHWJXTLSA-N -1 0 520.591 0.306 1 0 KCAFRM CCCCN(C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028129186 561905436 /nfs/dbraw/zinc/90/54/36/561905436.db2.gz CSEDBYKWGJUWMQ-WMZOPIPTSA-N -1 0 520.591 0.306 1 0 KCAFRM CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O ZINC000028129191 561905405 /nfs/dbraw/zinc/90/54/05/561905405.db2.gz MDRQEFUKIMUQFX-UNMCSNQZSA-N -1 0 566.619 0.632 1 0 KCAFRM CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O ZINC000028129198 561905351 /nfs/dbraw/zinc/90/53/51/561905351.db2.gz MDRQEFUKIMUQFX-RBBKRZOGSA-N -1 0 566.619 0.632 1 0 KCAFRM CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O ZINC000028132747 561906034 /nfs/dbraw/zinc/90/60/34/561906034.db2.gz HDXDXAKYCMKPSF-FPOVZHCZSA-N -1 0 552.592 0.589 1 0 KCAFRM CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O ZINC000028132754 561906011 /nfs/dbraw/zinc/90/60/11/561906011.db2.gz HDXDXAKYCMKPSF-PZJWPPBQSA-N -1 0 552.592 0.589 1 0 KCAFRM CCCCCN(C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028135948 561906561 /nfs/dbraw/zinc/90/65/61/561906561.db2.gz GGRODTCKLDDOBP-PKOBYXMFSA-N -1 0 534.618 0.696 1 0 KCAFRM CCCCCN(C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028135955 561906640 /nfs/dbraw/zinc/90/66/40/561906640.db2.gz GGRODTCKLDDOBP-HKUYNNGSSA-N -1 0 534.618 0.696 1 0 KCAFRM CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])CCSC)C(=O)[O-] ZINC000028229271 561908693 /nfs/dbraw/zinc/90/86/93/561908693.db2.gz SMDCUZACHCXFMN-YTMCKLIJSA-N -1 0 722.906 0.795 1 0 KCAFRM CSCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C)C(=O)[O-] ZINC000028229602 561908848 /nfs/dbraw/zinc/90/88/48/561908848.db2.gz URUSGJGOODZYIF-MSEOUXRUSA-N -1 0 609.746 0.264 1 0 KCAFRM CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H]([NH3+])CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000028230524 561908959 /nfs/dbraw/zinc/90/89/59/561908959.db2.gz VKXNHFJQIOKJKE-FEQHUWGLSA-N -1 0 672.846 0.059 1 0 KCAFRM CSCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000028230676 561909126 /nfs/dbraw/zinc/90/91/26/561909126.db2.gz YMRHXYAMQRAMNM-UAFMIMERSA-N -1 0 538.667 0.759 1 0 KCAFRM C[C@](Cc1ccc(CC(=O)[O-])cc1)(NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000028231127 561909246 /nfs/dbraw/zinc/90/92/46/561909246.db2.gz PEMBJNXQINGKBA-RCXVBCEZSA-N -1 0 618.691 0.188 1 0 KCAFRM C[C@](Cc1ccc(C(=O)[O-])cc1)(NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000028235563 561909671 /nfs/dbraw/zinc/90/96/71/561909671.db2.gz OXXXNGXNBJVHOD-AKOVUPKNSA-N -1 0 604.664 0.259 1 0 KCAFRM COc1ccc2cc([C@@H](C)C(=O)C[C@H](O)C(=O)C[C@H](O)C(=O)C[C@H](O)C(=O)C[C@H](O)C(=O)[O-])ccc2c1 ZINC000028254457 561911304 /nfs/dbraw/zinc/91/13/04/561911304.db2.gz WUCQGIZHCDWQFL-FHSQOEJNSA-N -1 0 518.515 0.317 1 0 KCAFRM COc1ccc2cc([C@H](C)C(=O)C[C@H](O)C(=O)C[C@H](O)C(=O)C[C@H](O)C(=O)C[C@H](O)C(=O)[O-])ccc2c1 ZINC000028254463 561911296 /nfs/dbraw/zinc/91/12/96/561911296.db2.gz WUCQGIZHCDWQFL-UYQGJBGGSA-N -1 0 518.515 0.317 1 0 KCAFRM CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](NC(C)=O)CSC(=O)[C@H](CCSC)NC1=O ZINC000028344696 561914671 /nfs/dbraw/zinc/91/46/71/561914671.db2.gz FVSSPXRBGMBSJS-IEJQXLEPSA-N -1 0 651.808 0.220 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[n-]1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028359873 561916608 /nfs/dbraw/zinc/91/66/08/561916608.db2.gz VAMMLEKHQBXQFC-MJOPATAMSA-N -1 0 643.790 0.174 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[n-]1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028359889 561916618 /nfs/dbraw/zinc/91/66/18/561916618.db2.gz VAMMLEKHQBXQFC-IDPIVLINSA-N -1 0 643.790 0.174 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[n-]1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028365130 561917467 /nfs/dbraw/zinc/91/74/67/561917467.db2.gz LMWGIOSTWRBPBD-RAFNFMLWSA-N -1 0 657.817 0.564 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[n-]1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028365144 561917579 /nfs/dbraw/zinc/91/75/79/561917579.db2.gz LMWGIOSTWRBPBD-PVLOGJAVSA-N -1 0 657.817 0.564 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCc1nnn[n-]1 ZINC000028463447 561925745 /nfs/dbraw/zinc/92/57/45/561925745.db2.gz AMYSFGSIGMNXKX-DHXJALRNSA-N -1 0 697.842 0.901 1 0 KCAFRM CCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000028523686 561930419 /nfs/dbraw/zinc/93/04/19/561930419.db2.gz WONWAPXHJVPVKM-KXEAFHOWSA-N -1 0 668.789 0.263 1 0 KCAFRM CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000028523687 561930453 /nfs/dbraw/zinc/93/04/53/561930453.db2.gz WONWAPXHJVPVKM-UEOMBKFZSA-N -1 0 668.789 0.263 1 0 KCAFRM C[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F ZINC000028525548 561931355 /nfs/dbraw/zinc/93/13/55/561931355.db2.gz RUIXWTIUGYOXFG-NHYWBVRUSA-N -1 0 527.427 0.972 1 0 KCAFRM C[C@H](NC(=O)C(=O)Nc1ccccn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F ZINC000028528187 561932782 /nfs/dbraw/zinc/93/27/82/561932782.db2.gz IMJZPBCTVSJKBW-CABZTGNLSA-N -1 0 514.388 0.689 1 0 KCAFRM COC(=O)CC[C@H](C[P@](=O)([O-])CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC)C(=O)OC ZINC000028567795 561936912 /nfs/dbraw/zinc/93/69/12/561936912.db2.gz PSYLQKPSXRNZTA-YLJYHZDGSA-N -1 0 660.625 0.895 1 0 KCAFRM CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)[C@H](O)[C@@H]1O ZINC000028569721 561938304 /nfs/dbraw/zinc/93/83/04/561938304.db2.gz GMZSVEGPESZJKL-QPXQOZNCSA-N -1 0 583.587 0.421 1 0 KCAFRM CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)[C@H](O)[C@@H]1O ZINC000028570320 561938729 /nfs/dbraw/zinc/93/87/29/561938729.db2.gz XRXUXEPVFQZOHN-RQXXJAGISA-N -1 0 587.575 0.323 1 0 KCAFRM Nc1nc2c(nc(SCCS(=O)(=O)c3ccccc3)n2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 ZINC000028711402 561951919 /nfs/dbraw/zinc/95/19/19/561951919.db2.gz XCRHMENDCRJHOS-XNIJJKJLSA-N -1 0 545.492 0.042 1 0 KCAFRM Nc1nc2c(c(=O)[nH]1)n(CCS(=O)(=O)c1ccccc1)c(=S)n2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O ZINC000028711404 561951970 /nfs/dbraw/zinc/95/19/70/561951970.db2.gz WTUYMLDJIVAQAX-XNIJJKJLSA-N -1 0 545.492 0.086 1 0 KCAFRM Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)[O-])c1 ZINC000028758034 561957079 /nfs/dbraw/zinc/95/70/79/561957079.db2.gz NYFMDMYCESZBHL-IBGZPJMESA-N -1 0 541.511 0.934 1 0 KCAFRM Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)[O-])c1 ZINC000028758036 561957170 /nfs/dbraw/zinc/95/71/70/561957170.db2.gz NYFMDMYCESZBHL-LJQANCHMSA-N -1 0 541.511 0.934 1 0 KCAFRM CC1(C)O[C@@H]2CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)[N-]c5nnc(S(N)(=O)=O)s5)cc4F)OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000028818635 561965372 /nfs/dbraw/zinc/96/53/72/561965372.db2.gz BTMYCYUSKNWPJE-MBIULKOWSA-N -1 0 654.746 0.810 1 0 KCAFRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000028861752 561971740 /nfs/dbraw/zinc/97/17/40/561971740.db2.gz ICPCZVJRQUQZJD-OXHJWIHTSA-N -1 0 712.801 0.828 1 0 KCAFRM NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028862245 561971852 /nfs/dbraw/zinc/97/18/52/561971852.db2.gz IQXYEICEAIGKHJ-MRLUPLGUSA-N -1 0 647.689 0.431 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O ZINC000028874593 561975199 /nfs/dbraw/zinc/97/51/99/561975199.db2.gz UINLRVKUWUMJBZ-QYCMOUPQSA-N -1 0 536.965 0.444 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(C(F)(F)F)cc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O ZINC000028874604 561975239 /nfs/dbraw/zinc/97/52/39/561975239.db2.gz AGUWOYOCNUUVQV-QYCMOUPQSA-N -1 0 570.517 0.809 1 0 KCAFRM CC(=O)N[C@H]1[C@@H](O)C[C@](OCc2ccccc2)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@H](O)CNC(=O)c1ccc(C)cc1 ZINC000028874628 561975210 /nfs/dbraw/zinc/97/52/10/561975210.db2.gz AVRIBMUGKQAQHM-TZWFSUHYSA-N -1 0 516.547 0.099 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2cccc(Cl)c2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O ZINC000028874634 561975180 /nfs/dbraw/zinc/97/51/80/561975180.db2.gz MFRCAZFEPYVMCO-QYCMOUPQSA-N -1 0 536.965 0.444 1 0 KCAFRM Cc1cc(COc2ccc(C(=O)NC[C@]3(N4CCN(S(C)(=O)=O)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892676 561978496 /nfs/dbraw/zinc/97/84/96/561978496.db2.gz FMMBVZGWJZFRLY-UHFFFAOYSA-N -1 0 594.650 0.738 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000028893344 561978543 /nfs/dbraw/zinc/97/85/43/561978543.db2.gz YGSPIRVSMFDGND-IMNFJDCFSA-N -1 0 597.669 0.219 1 0 in-vivo KCAFRM NS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1[O-] ZINC000028895829 561979172 /nfs/dbraw/zinc/97/91/72/561979172.db2.gz IZXCRCGHEJFQPK-UHFFFAOYSA-N -1 0 509.541 0.982 1 0 KCAFRM [NH3+][C@@H](CCC(=O)N[C@@H](CCC(=O)CC(=O)OCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000028899358 561979628 /nfs/dbraw/zinc/97/96/28/561979628.db2.gz LFLSVIINNVHTKU-HOTGVXAUSA-N -1 0 544.355 0.109 1 0 KCAFRM CC(=O)O[C@H](C)[C@@H]1c2cc3cccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c2C(=O)C[C@]1(C)O ZINC000028967950 561985505 /nfs/dbraw/zinc/98/55/05/561985505.db2.gz HMHKLPIPMGRQSG-SYYMLNSKSA-N -1 0 520.487 0.189 1 0 KCAFRM Cc1c2cc(S(=O)(=O)[O-])c(N)cc2oc(=O)c1CC(=O)NCCCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000029054479 561994754 /nfs/dbraw/zinc/99/47/54/561994754.db2.gz BYEWDGBLSIHTKJ-YWZLYKJASA-N -1 0 540.595 0.312 1 0 KCAFRM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/C(=O)[O-])C[C@@H]1CCNC1=O ZINC000029125409 561997477 /nfs/dbraw/zinc/99/74/77/561997477.db2.gz XACBLASXIGMZFC-ZAWDAWMMSA-N -1 0 532.594 0.251 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000029127982 562000478 /nfs/dbraw/zinc/00/04/78/562000478.db2.gz ZLKMYLKXFFQSEV-WBAQKLHDSA-N -1 0 733.658 0.962 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000029211623 562005806 /nfs/dbraw/zinc/00/58/06/562005806.db2.gz WKQTUDPQKZTPSZ-GPQLQYNLSA-N -1 0 531.610 0.754 1 0 KCAFRM COc1ccc(SC[C@@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226219 562008191 /nfs/dbraw/zinc/00/81/91/562008191.db2.gz JJCLNCWGLOYFRL-OALUTQOASA-N -1 0 526.575 0.951 1 0 KCAFRM COc1ccc(SC[C@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226225 562008195 /nfs/dbraw/zinc/00/81/95/562008195.db2.gz JJCLNCWGLOYFRL-RBUKOAKNSA-N -1 0 526.575 0.951 1 0 KCAFRM COc1ccc(SC[C@@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226230 562008200 /nfs/dbraw/zinc/00/82/00/562008200.db2.gz JJCLNCWGLOYFRL-MOPGFXCFSA-N -1 0 526.575 0.951 1 0 KCAFRM COc1ccc(SC[C@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226236 562008217 /nfs/dbraw/zinc/00/82/17/562008217.db2.gz JJCLNCWGLOYFRL-RTBURBONSA-N -1 0 526.575 0.951 1 0 KCAFRM CC(=O)Nc1ccc(SC[C@@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226425 562008391 /nfs/dbraw/zinc/00/83/91/562008391.db2.gz OFVBKRLUDINWIL-PMACEKPBSA-N -1 0 553.601 0.901 1 0 KCAFRM CC(=O)Nc1ccc(SC[C@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226431 562008407 /nfs/dbraw/zinc/00/84/07/562008407.db2.gz OFVBKRLUDINWIL-VQTJNVASSA-N -1 0 553.601 0.901 1 0 KCAFRM CC(=O)Nc1ccc(SC[C@@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226437 562008403 /nfs/dbraw/zinc/00/84/03/562008403.db2.gz OFVBKRLUDINWIL-UXHICEINSA-N -1 0 553.601 0.901 1 0 KCAFRM CC(=O)Nc1ccc(SC[C@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226443 562008412 /nfs/dbraw/zinc/00/84/12/562008412.db2.gz OFVBKRLUDINWIL-WOJBJXKFSA-N -1 0 553.601 0.901 1 0 KCAFRM CN(C(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc1ccc(C(N)=[NH2+])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029229248 562009019 /nfs/dbraw/zinc/00/90/19/562009019.db2.gz WRTXHSCYOAPVSX-PMACEKPBSA-N -1 0 514.535 0.949 1 0 KCAFRM Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)[O-])c1ccccc1O)c1ccccc1O ZINC000029239758 562010064 /nfs/dbraw/zinc/01/00/64/562010064.db2.gz YQGJFQHDIJVMCX-BSYVCWPDSA-N -1 0 536.592 0.065 1 0 KCAFRM CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029244232 562010468 /nfs/dbraw/zinc/01/04/68/562010468.db2.gz XOGJUNSORVLOQY-JEQOYQROSA-N -1 0 592.653 0.234 1 0 KCAFRM NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)[O-])c2ccccc2O)c2ccccc2O)s1 ZINC000029245171 562010610 /nfs/dbraw/zinc/01/06/10/562010610.db2.gz GMFHJKFOVOFXCU-UHFFFAOYSA-N -1 0 593.644 0.139 1 0 KCAFRM NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)[O-])c2ccccc2O)c2ccccc2O)s1 ZINC000029246052 562010771 /nfs/dbraw/zinc/01/07/71/562010771.db2.gz GRMCPBPSVHZQFB-UHFFFAOYSA-N -1 0 522.565 0.633 1 0 KCAFRM CS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029251780 562011250 /nfs/dbraw/zinc/01/12/50/562011250.db2.gz ILPFXXPKWUDSBN-SVNGMSFNSA-N -1 0 650.758 0.720 1 0 KCAFRM CS[C@H]1C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1 ZINC000029307385 562011750 /nfs/dbraw/zinc/01/17/50/562011750.db2.gz YUOTWKOXZHMVQF-SJSXQSQASA-N -1 0 650.758 0.720 1 0 KCAFRM CS[C@H]1C[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1 ZINC000029307391 562011797 /nfs/dbraw/zinc/01/17/97/562011797.db2.gz YUOTWKOXZHMVQF-LRQPEXKUSA-N -1 0 650.758 0.720 1 0 KCAFRM CS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029307690 562011746 /nfs/dbraw/zinc/01/17/46/562011746.db2.gz ILPFXXPKWUDSBN-MGAMHGSISA-N -1 0 650.758 0.720 1 0 KCAFRM CS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029308079 562011760 /nfs/dbraw/zinc/01/17/60/562011760.db2.gz ILPFXXPKWUDSBN-LFGITCQGSA-N -1 0 650.758 0.720 1 0 KCAFRM CS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029309609 562011923 /nfs/dbraw/zinc/01/19/23/562011923.db2.gz ILPFXXPKWUDSBN-YYDZWWTMSA-N -1 0 650.758 0.720 1 0 KCAFRM CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029309632 562011928 /nfs/dbraw/zinc/01/19/28/562011928.db2.gz BWQNSMPVLDMOJV-CQJMVLFOSA-N -1 0 604.664 0.378 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)[O-] ZINC000029310591 562011925 /nfs/dbraw/zinc/01/19/25/562011925.db2.gz BHPQRGRAZPUEBF-YOWRRBNZSA-N -1 0 536.626 0.023 1 0 KCAFRM CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000029315889 562012426 /nfs/dbraw/zinc/01/24/26/562012426.db2.gz VKWWONDOCUPZRG-NSGJSMTFSA-N -1 0 598.701 0.735 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NCc1cccc(C(=O)[O-])c1 ZINC000029326198 562013395 /nfs/dbraw/zinc/01/33/95/562013395.db2.gz RULGZBSNVRJZBX-ZWWPDORQSA-N -1 0 669.776 0.953 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000029326204 562013547 /nfs/dbraw/zinc/01/35/47/562013547.db2.gz OQXDXYNPKVFEMA-ZWWPDORQSA-N -1 0 669.776 0.953 1 0 KCAFRM NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC(=O)[O-])NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000029327536 562013478 /nfs/dbraw/zinc/01/34/78/562013478.db2.gz QCBZRUWQOJVRPL-FQEVSTJZSA-N -1 0 505.574 0.968 1 0 KCAFRM C[C@@H]1CCN(C(=O)[C@H](CCCNC(N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)[O-])C1 ZINC000029336158 562014297 /nfs/dbraw/zinc/01/42/97/562014297.db2.gz PZSNQMCWCJJINB-XYVMCAHJSA-N -1 0 510.661 0.220 1 0 KCAFRM C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CC[C@H](C)C[C@@H]2C(=O)[O-])C1 ZINC000029336164 562014278 /nfs/dbraw/zinc/01/42/78/562014278.db2.gz PZSNQMCWCJJINB-CIRFHOKZSA-N -1 0 510.661 0.220 1 0 KCAFRM C[C@@H]1CCN(C(=O)[C@H](CCCNC(N)N)NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)[C@@H](C(=O)[O-])C1 ZINC000029336167 562014292 /nfs/dbraw/zinc/01/42/92/562014292.db2.gz PZSNQMCWCJJINB-MXSMSXNCSA-N -1 0 510.661 0.220 1 0 KCAFRM C[C@H]1CCN(C(=O)[C@H](CCCNC(N)N)NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)[C@@H](C(=O)[O-])C1 ZINC000029336171 562014323 /nfs/dbraw/zinc/01/43/23/562014323.db2.gz PZSNQMCWCJJINB-UOVPBQLFSA-N -1 0 510.661 0.220 1 0 KCAFRM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(CCC[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)[O-] ZINC000029336618 562014430 /nfs/dbraw/zinc/01/44/30/562014430.db2.gz IMMHOMWMNHKDAR-LZFQIVBZSA-N -1 0 646.144 0.775 1 0 KCAFRM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(CCC[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)[O-] ZINC000029336622 562014451 /nfs/dbraw/zinc/01/44/51/562014451.db2.gz IMMHOMWMNHKDAR-VPKVUBIPSA-N -1 0 646.144 0.775 1 0 KCAFRM C[C@H]([C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)N(CC(=O)[O-])C(=O)[C@H](C)[NH2+][C@@H](CCc1ccccc1)C(=O)[O-] ZINC000029339745 562015033 /nfs/dbraw/zinc/01/50/33/562015033.db2.gz QPUZFEDUECTTAY-TYGMBGIGSA-N -1 0 632.117 0.383 1 0 KCAFRM C[C@H]([C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)N(CC(=O)[O-])C(=O)[C@H](C)[NH2+][C@@H](CCc1ccccc1)C(=O)[O-] ZINC000029339748 562015037 /nfs/dbraw/zinc/01/50/37/562015037.db2.gz QPUZFEDUECTTAY-CLSLFPINSA-N -1 0 632.117 0.383 1 0 KCAFRM CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)NCc1ccncc1)[C@@H](C)O ZINC000029340315 562015118 /nfs/dbraw/zinc/01/51/18/562015118.db2.gz IACWNCJGDMZPIN-IUGKGNRASA-N -1 0 592.653 0.916 1 0 KCAFRM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](NS(=O)(=O)c2cc3c(cc2Cl)NC=NS3(=O)=O)C[C@H]1C(=O)[O-] ZINC000029342593 562015622 /nfs/dbraw/zinc/01/56/22/562015622.db2.gz LKMLKKDAGAWJEW-QQDKQVRDSA-N -1 0 642.112 0.879 1 0 KCAFRM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](OCC[C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-] ZINC000029343773 562015813 /nfs/dbraw/zinc/01/58/13/562015813.db2.gz KUIRFKJYGKNZSG-JRBGNXHBSA-N -1 0 688.181 0.542 1 0 KCAFRM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](OCC[C@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-] ZINC000029343778 562015872 /nfs/dbraw/zinc/01/58/72/562015872.db2.gz KUIRFKJYGKNZSG-IYSGJWTESA-N -1 0 688.181 0.542 1 0 KCAFRM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@]2(C[C@H]1C(=O)[O-])Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)N2 ZINC000029388427 562016739 /nfs/dbraw/zinc/01/67/39/562016739.db2.gz OXRMXZPSZCUNKD-PTXXYVGWSA-N -1 0 630.101 0.137 1 0 KCAFRM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@]2(C[C@H]1C(=O)[O-])Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)N2 ZINC000029388430 562016764 /nfs/dbraw/zinc/01/67/64/562016764.db2.gz OXRMXZPSZCUNKD-PWRQUUDUSA-N -1 0 630.101 0.137 1 0 KCAFRM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000029390688 562017266 /nfs/dbraw/zinc/01/72/66/562017266.db2.gz JHECZIRGDUWXEY-UFYCRDLUSA-N -1 0 606.702 0.403 1 0 KCAFRM CC(C)C[C@H](NC(=O)c1coc2ccccc2c1=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)[C@@H](O)c1ccccc1 ZINC000029392729 562017777 /nfs/dbraw/zinc/01/77/77/562017777.db2.gz XVECJUMQBNXXBO-TZYAJKAJSA-N -1 0 580.594 0.601 1 0 KCAFRM CC(C)C[C@H](NC(=O)c1coc2ccccc2c1=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(N)=O)[C@@H](O)c1ccccc1 ZINC000029392732 562017792 /nfs/dbraw/zinc/01/77/92/562017792.db2.gz XVECJUMQBNXXBO-JVODISISSA-N -1 0 580.594 0.601 1 0 KCAFRM CC(C)C[C@H](NC(=O)c1coc2ccccc2c1=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)[C@H](O)c1ccccc1 ZINC000029392735 562017804 /nfs/dbraw/zinc/01/78/04/562017804.db2.gz XVECJUMQBNXXBO-NVXDSCFRSA-N -1 0 580.594 0.601 1 0 KCAFRM CC(C)C[C@H](NC(=O)c1coc2ccccc2c1=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(N)=O)[C@H](O)c1ccccc1 ZINC000029392738 562017819 /nfs/dbraw/zinc/01/78/19/562017819.db2.gz XVECJUMQBNXXBO-UWXQAFAOSA-N -1 0 580.594 0.601 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029398926 562019317 /nfs/dbraw/zinc/01/93/17/562019317.db2.gz JWINVMQHUBGOEK-BBTQSVATSA-N -1 0 520.583 0.717 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029399767 562019455 /nfs/dbraw/zinc/01/94/55/562019455.db2.gz UENZKDCRLDALQL-QSFSQKMHSA-N -1 0 657.721 0.628 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(O)ccc1O)[C@@H](C)O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029400073 562019492 /nfs/dbraw/zinc/01/94/92/562019492.db2.gz XJJFMOXRJMDDBZ-ZWIRVGQWSA-N -1 0 550.609 0.078 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029400442 562019604 /nfs/dbraw/zinc/01/96/04/562019604.db2.gz LNZLZVRFWYCKOF-GJLLLRFJSA-N -1 0 609.677 0.185 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029404585 562020413 /nfs/dbraw/zinc/02/04/13/562020413.db2.gz DBVPQNAZEWIVCY-VUUZQCJOSA-N -1 0 586.646 0.663 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029405552 562020605 /nfs/dbraw/zinc/02/06/05/562020605.db2.gz GRCIFZJGLSCNRJ-GJLLLRFJSA-N -1 0 609.677 0.185 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407613 562020966 /nfs/dbraw/zinc/02/09/66/562020966.db2.gz MUAPSGSSAQCEPZ-YRFFXBIPSA-N -1 0 520.583 0.719 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407625 562020960 /nfs/dbraw/zinc/02/09/60/562020960.db2.gz JWINVMQHUBGOEK-BNHYCTBLSA-N -1 0 520.583 0.717 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407657 562021048 /nfs/dbraw/zinc/02/10/48/562021048.db2.gz DUTDMIBXGQHWQS-FDRFZEDHSA-N -1 0 506.556 0.329 1 0 KCAFRM NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCN([C@@H](CC(=O)[O-])C(=O)N[C@@H](Cn2ccc3ccccc32)C(=O)[O-])C1=O ZINC000029407966 562021043 /nfs/dbraw/zinc/02/10/43/562021043.db2.gz RREYKKSYADHZOB-IGRGDXOOSA-N -1 0 692.730 0.329 1 0 KCAFRM NC(=[NH2+])c1ccc(CC(=O)N[C@H]2CCN([C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C34CC5CC(CC(C5)C3)C4)C2=O)cc1 ZINC000029410168 562021556 /nfs/dbraw/zinc/02/15/56/562021556.db2.gz VSLCOPYIMSFOEG-VMROPZPVSA-N -1 0 567.643 0.859 1 0 KCAFRM NC(=[NH2+])c1ccc(CC(=O)N[C@H]2CCN([C@@H](CC(=O)[O-])C(=O)N[C@@H](Cn3ccc4ccccc43)C(=O)[O-])C2=O)cc1 ZINC000029411895 562021908 /nfs/dbraw/zinc/02/19/08/562021908.db2.gz FLYVHWZXQKAHIV-ONTIZHBOSA-N -1 0 562.583 0.298 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C[C@H]1CCCN1C(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-] ZINC000029464283 562023642 /nfs/dbraw/zinc/02/36/42/562023642.db2.gz IQXDOJZEQVPXPD-KQSYYYARSA-N -1 0 530.582 0.571 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCN(C)C(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-] ZINC000029465758 562024290 /nfs/dbraw/zinc/02/42/90/562024290.db2.gz OWIZCCMGUSBGDN-VKBBPXLRSA-N -1 0 504.544 0.039 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C[C@H]1CCCCN1C(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-] ZINC000029465802 562024271 /nfs/dbraw/zinc/02/42/71/562024271.db2.gz MLRMZNSBJRTUFW-RNZHJGQFSA-N -1 0 544.609 0.961 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H]1CCCN(C(=O)C=Cc2ccc(NC(N)=[NH2+])cc2)C1)C(=O)[O-] ZINC000029466654 562024506 /nfs/dbraw/zinc/02/45/06/562024506.db2.gz KACFVQSPKYMEDU-TVQZMTPRSA-N -1 0 530.582 0.429 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN(C(=O)C=Cc2ccc(NC(N)=[NH2+])cc2)C1)C(=O)[O-] ZINC000029466910 562024670 /nfs/dbraw/zinc/02/46/70/562024670.db2.gz KACFVQSPKYMEDU-AMVWSGSLSA-N -1 0 530.582 0.429 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C[C@@H]1CCCN1C(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-] ZINC000029467453 562024706 /nfs/dbraw/zinc/02/47/06/562024706.db2.gz IQXDOJZEQVPXPD-CONYNKPWSA-N -1 0 530.582 0.571 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H]1CCN(C(=O)C=Cc2ccc(NC(N)=[NH2+])cc2)C1)C(=O)[O-] ZINC000029468804 562025089 /nfs/dbraw/zinc/02/50/89/562025089.db2.gz UDFNVENGUDURFM-AJOKBIAASA-N -1 0 516.555 0.039 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCNC(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-] ZINC000029469952 562025331 /nfs/dbraw/zinc/02/53/31/562025331.db2.gz BDYHQWUWGLFSBM-MCTJEOJPSA-N -1 0 504.544 0.086 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C[C@H]1CCN1C(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-] ZINC000029469960 562025313 /nfs/dbraw/zinc/02/53/13/562025313.db2.gz OSSXZMGUOCXWFB-QOYWWYNISA-N -1 0 516.555 0.181 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C[C@@H]1CCCCN1C(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-] ZINC000029472137 562025672 /nfs/dbraw/zinc/02/56/72/562025672.db2.gz MLRMZNSBJRTUFW-JFYIWPMCSA-N -1 0 544.609 0.961 1 0 KCAFRM NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])ccc1Cl ZINC000029474371 562026246 /nfs/dbraw/zinc/02/62/46/562026246.db2.gz CNASCDCRNFSTMP-ROUUACIJSA-N -1 0 519.967 0.864 1 0 KCAFRM CCN(CCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)C(=O)C=Cc1ccc(NC(N)=[NH2+])cc1 ZINC000029477286 562026522 /nfs/dbraw/zinc/02/65/22/562026522.db2.gz CWVQODLQZGJANH-DWRXGZBISA-N -1 0 518.571 0.429 1 0 KCAFRM O=C(CN1C(=O)N[C@@H](CCCNc2ncccn2)C1=O)NC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000029480152 562027127 /nfs/dbraw/zinc/02/71/27/562027127.db2.gz LSRGWAWHLWBSEJ-DLBZAZTESA-N -1 0 513.511 0.085 1 0 KCAFRM COC(=N)NS(=O)(=O)c1ccc(NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000029480780 562027219 /nfs/dbraw/zinc/02/72/19/562027219.db2.gz MSBXWRZHWIUBCV-IBGZPJMESA-N -1 0 580.645 0.472 1 0 KCAFRM CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029557190 562032274 /nfs/dbraw/zinc/03/22/74/562032274.db2.gz CDROYTRIJZNZKJ-RRUDZPKISA-N -1 0 738.820 0.773 1 0 KCAFRM NC(=[NH2+])NCc1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000029561500 562033338 /nfs/dbraw/zinc/03/33/38/562033338.db2.gz BABIEXSKVVAJEU-LEWJYISDSA-N -1 0 565.587 0.042 1 0 KCAFRM NC(=[NH2+])c1ccc(C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000029562836 562033683 /nfs/dbraw/zinc/03/36/83/562033683.db2.gz CPKQJIPDZJLKKS-LEWJYISDSA-N -1 0 550.572 0.734 1 0 KCAFRM NC(=[NH2+])c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)[O-])cc1 ZINC000029562840 562033720 /nfs/dbraw/zinc/03/37/20/562033720.db2.gz OGDIARBIBNEOHH-ZWKOTPCHSA-N -1 0 515.498 0.001 1 0 KCAFRM NC(=[NH2+])Nc1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CC2CCCCC2)C(=O)[O-])cc1 ZINC000029563434 562033804 /nfs/dbraw/zinc/03/38/04/562033804.db2.gz KFAHEKRNDFJPBZ-ZWKOTPCHSA-N -1 0 518.571 0.611 1 0 KCAFRM NC(=[NH2+])c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000029565359 562034214 /nfs/dbraw/zinc/03/42/14/562034214.db2.gz WEGLNNBXKMBXSR-VQTJNVASSA-N -1 0 536.545 0.343 1 0 KCAFRM CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000029565914 562034453 /nfs/dbraw/zinc/03/44/53/562034453.db2.gz AZPJRQASQKKGCQ-OFOQQJIRSA-N -1 0 640.800 0.557 1 0 KCAFRM CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000029565918 562034489 /nfs/dbraw/zinc/03/44/89/562034489.db2.gz AZPJRQASQKKGCQ-UIPNDDLNSA-N -1 0 640.800 0.557 1 0 KCAFRM NC(=[NH2+])Nc1ccc(C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000029568893 562035097 /nfs/dbraw/zinc/03/50/97/562035097.db2.gz HJPUIBDVSDTPTG-LEWJYISDSA-N -1 0 565.587 0.755 1 0 KCAFRM CC(C)C[C@H](NC(=O)NCCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000029569253 562035200 /nfs/dbraw/zinc/03/52/00/562035200.db2.gz WCAWAFDTPPVEOZ-ROUUACIJSA-N -1 0 541.627 0.310 1 0 KCAFRM NC(=[NH2+])Nc1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)[O-])cc1 ZINC000029569637 562035305 /nfs/dbraw/zinc/03/53/05/562035305.db2.gz VXQMYTZCOZWUIY-ZWKOTPCHSA-N -1 0 530.513 0.023 1 0 KCAFRM NC(=[NH2+])Nc1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000029570489 562035624 /nfs/dbraw/zinc/03/56/24/562035624.db2.gz KOLPRHAYNPVXTQ-VQTJNVASSA-N -1 0 551.560 0.365 1 0 KCAFRM CCOC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000032138244 562037018 /nfs/dbraw/zinc/03/70/18/562037018.db2.gz UTBGWZQCLYVOND-WWRHJZOGSA-N -1 0 507.491 0.366 1 0 KCAFRM CCOC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000032138245 562036998 /nfs/dbraw/zinc/03/69/98/562036998.db2.gz UTBGWZQCLYVOND-OSXOSPNDSA-N -1 0 507.491 0.366 1 0 KCAFRM CCCOC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000032138246 562036956 /nfs/dbraw/zinc/03/69/56/562036956.db2.gz KPDUAIWKBQEJBL-CVXDVXMKSA-N -1 0 521.518 0.756 1 0 KCAFRM CCCOC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000032138247 562036977 /nfs/dbraw/zinc/03/69/77/562036977.db2.gz KPDUAIWKBQEJBL-BAHXQUAYSA-N -1 0 521.518 0.756 1 0 KCAFRM CC(C)OC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000032138248 562036923 /nfs/dbraw/zinc/03/69/23/562036923.db2.gz ZZCSVKMVRPYWDZ-CVXDVXMKSA-N -1 0 521.518 0.755 1 0 KCAFRM CC(C)OC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000032138249 562036966 /nfs/dbraw/zinc/03/69/66/562036966.db2.gz ZZCSVKMVRPYWDZ-BAHXQUAYSA-N -1 0 521.518 0.755 1 0 KCAFRM COc1cc(=O)c2c([O-])c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc-2c1 ZINC000033832964 560088227 /nfs/dbraw/zinc/08/82/27/560088227.db2.gz DDGCBCUITQFEFG-ZTHZTRLZSA-N -1 0 504.444 0.629 1 0 biogenic,in-vitro KCAFRM NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000036288936 562054795 /nfs/dbraw/zinc/05/47/95/562054795.db2.gz XNOCKRPGZKAOEL-RBUKOAKNSA-N -1 0 516.605 0.767 1 0 KCAFRM NC(=[NH2+])c1ccc([C@]2(Cc3ccccc3)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000038150717 562066473 /nfs/dbraw/zinc/06/64/73/562066473.db2.gz YKHVHLIHRZEUQW-OUDJYXRWSA-N -1 0 614.615 0.862 1 0 KCAFRM NC(=[NH2+])c1ccc([C@@]2(Cc3ccccc3)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000038150718 562066472 /nfs/dbraw/zinc/06/64/72/562066472.db2.gz YKHVHLIHRZEUQW-DINANHODSA-N -1 0 614.615 0.862 1 0 KCAFRM CC[C@@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c2ccccc2)C1=O ZINC000038150724 562066480 /nfs/dbraw/zinc/06/64/80/562066480.db2.gz LDTDREWBYACUOZ-SZCFDOLESA-N -1 0 552.544 0.029 1 0 KCAFRM CC[C@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c2ccccc2)C1=O ZINC000038150725 562066423 /nfs/dbraw/zinc/06/64/23/562066423.db2.gz LDTDREWBYACUOZ-ZZTRNUCDSA-N -1 0 552.544 0.029 1 0 KCAFRM [NH3+]CCC[C@@H]1NC(=O)N(c2cccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)c2)C1=O ZINC000038150726 562066437 /nfs/dbraw/zinc/06/64/37/562066437.db2.gz FFNDOEZFOUSLRK-BJLQDIEVSA-N -1 0 525.518 0.366 1 0 KCAFRM NC(=[NH2+])c1ccc([C@]2(C3CC3)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000038150728 562066579 /nfs/dbraw/zinc/06/65/79/562066579.db2.gz YXSKBMBFZLXFPY-INXRYCJYSA-N -1 0 564.555 0.029 1 0 KCAFRM NC(=[NH2+])c1ccc([C@@]2(C3CC3)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000038150729 562066585 /nfs/dbraw/zinc/06/65/85/562066585.db2.gz YXSKBMBFZLXFPY-DHGLHQTCSA-N -1 0 564.555 0.029 1 0 KCAFRM NC(=[NH2+])c1ccc(OCCCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000040449710 562076985 /nfs/dbraw/zinc/07/69/85/562076985.db2.gz WHYOEQFNHKMVED-RTBURBONSA-N -1 0 500.508 0.607 1 0 KCAFRM NC(=[NH2+])c1ccc(OCCCCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000040454875 562077062 /nfs/dbraw/zinc/07/70/62/562077062.db2.gz NRWOARXNGLTTHY-WOJBJXKFSA-N -1 0 514.535 0.997 1 0 KCAFRM CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](CS(=O)(=O)[O-])C(C)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O ZINC000043026985 562645087 /nfs/dbraw/zinc/64/50/87/562645087.db2.gz YWMWRRNNRCIAAJ-WGPXQLEISA-N -1 0 580.704 0.367 1 0 KCAFRM CCCC(CCC)COC(=O)[C@H](C)N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O ZINC000043201252 562646925 /nfs/dbraw/zinc/64/69/25/562646925.db2.gz ATKRGHGSKBNKQJ-NFUAGSSKSA-N -1 0 520.520 0.690 1 0 KCAFRM CCCC(CCC)C(=O)OCCN[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O ZINC000043201253 562646931 /nfs/dbraw/zinc/64/69/31/562646931.db2.gz NTTJTMNENXMRDB-QSFMABPGSA-N -1 0 506.493 0.301 1 0 KCAFRM COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O ZINC000043300313 562647418 /nfs/dbraw/zinc/64/74/18/562647418.db2.gz DPSXXNUNWHUVDI-XWTMOSNGSA-N -1 0 526.414 0.296 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(O)cc1)C(=O)[O-] ZINC000043323055 562647759 /nfs/dbraw/zinc/64/77/59/562647759.db2.gz ZZLKIWYZVUVVLY-GOTSBHOMSA-N -1 0 540.617 0.900 1 0 KCAFRM CC(=O)N[C@@H]1[C@H](O)C[C@](OCCCCCCC(=O)NCc2cccc3ccccc32)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000043328173 562647888 /nfs/dbraw/zinc/64/78/88/562647888.db2.gz KHCOGJCQVKPQKQ-LLOVEGLLSA-N -1 0 576.643 0.573 1 0 KCAFRM CC(=O)N[C@@H]1[C@H](O)C[C@](OCCCCC(=O)NCc2cc3ccccc3c3ccccc23)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000043335096 562647874 /nfs/dbraw/zinc/64/78/74/562647874.db2.gz JTXJZKMZZTXZPN-QKDLDBCLSA-N -1 0 598.649 0.946 1 0 KCAFRM CC(=O)N[C@@H]1[C@H](O)C[C@](OCCCCCCCCC(=O)NCc2ccccc2)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000043834674 562650972 /nfs/dbraw/zinc/65/09/72/562650972.db2.gz YIZGJSUCAWBTKH-DMTAKEBOSA-N -1 0 554.637 0.200 1 0 KCAFRM CC(C)C[C@H](N[P@@](=O)([O-])O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000043920246 562651265 /nfs/dbraw/zinc/65/12/65/562651265.db2.gz JWIMRYUAJPSXAS-KWIIBXEQSA-N -1 0 545.526 0.020 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[C@H](O)C[C@H](O)CCl)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)[O-])[C@@H](C)CC ZINC000044281466 562653110 /nfs/dbraw/zinc/65/31/10/562653110.db2.gz YAJQQKOQCRUKMW-RADHVNICSA-N -1 0 634.215 0.601 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[C@@H](O)C[C@H](O)CCl)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)[O-])[C@@H](C)CC ZINC000044281469 562653129 /nfs/dbraw/zinc/65/31/29/562653129.db2.gz YAJQQKOQCRUKMW-RIDRLPTGSA-N -1 0 634.215 0.601 1 0 KCAFRM CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)c1nnn[n-]1 ZINC000044351500 562654694 /nfs/dbraw/zinc/65/46/94/562654694.db2.gz WUCFIAYRDJBUNU-XUBKROCYSA-N -1 0 573.699 0.433 1 0 KCAFRM CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)c1nnn[n-]1 ZINC000044351502 562654673 /nfs/dbraw/zinc/65/46/73/562654673.db2.gz WUCFIAYRDJBUNU-RKCSFXCNSA-N -1 0 573.699 0.433 1 0 KCAFRM C[C@H](NC(=O)C(=O)Nc1cccnc1N(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F ZINC000044404740 562656507 /nfs/dbraw/zinc/65/65/07/562656507.db2.gz FVXAOPVEKMLAFJ-HZMBPMFUSA-N -1 0 557.457 0.755 1 0 KCAFRM COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000044431300 291664982 /nfs/dbraw/zinc/66/49/82/291664982.db2.gz SSFMJKGLSYRLSQ-KLZOENCOSA-N -1 0 536.486 0.559 1 0 biogenic,in-vitro KCAFRM CCN(C(=O)C(=O)N1CCN(C)CC1)c1cccn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc12 ZINC000045498614 562662767 /nfs/dbraw/zinc/66/27/67/562662767.db2.gz DPCVFQQKXVQXGN-UHFFFAOYSA-N -1 0 510.526 0.596 1 0 KCAFRM CC(C)OC(=O)[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000049015964 562663257 /nfs/dbraw/zinc/66/32/57/562663257.db2.gz ZZCSVKMVRPYWDZ-LYUDMSCLSA-N -1 0 521.518 0.755 1 0 KCAFRM CC(C)OC(=O)[C@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000049015968 562663280 /nfs/dbraw/zinc/66/32/80/562663280.db2.gz ZZCSVKMVRPYWDZ-JQIDMEAISA-N -1 0 521.518 0.755 1 0 KCAFRM CCCOC(=O)[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000049016207 562663248 /nfs/dbraw/zinc/66/32/48/562663248.db2.gz KPDUAIWKBQEJBL-LYUDMSCLSA-N -1 0 521.518 0.756 1 0 KCAFRM CCCOC(=O)[C@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000049016211 562663273 /nfs/dbraw/zinc/66/32/73/562663273.db2.gz KPDUAIWKBQEJBL-JQIDMEAISA-N -1 0 521.518 0.756 1 0 KCAFRM CCOC(=O)[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000049016615 562663277 /nfs/dbraw/zinc/66/32/77/562663277.db2.gz UTBGWZQCLYVOND-ZPFNRVMVSA-N -1 0 507.491 0.366 1 0 KCAFRM CCOC(=O)[C@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)[N-]C(=O)C(F)(F)F ZINC000049016619 562663295 /nfs/dbraw/zinc/66/32/95/562663295.db2.gz UTBGWZQCLYVOND-CQLYOCRWSA-N -1 0 507.491 0.366 1 0 KCAFRM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1coc(-c2ccccc2)n1 ZINC000049033163 562663398 /nfs/dbraw/zinc/66/33/98/562663398.db2.gz GCEFBSBBWQYXRH-ROUUACIJSA-N -1 0 520.506 0.057 1 0 KCAFRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000049033290 562663405 /nfs/dbraw/zinc/66/34/05/562663405.db2.gz IYLYFZAEXQOESU-SFTDATJTSA-N -1 0 509.519 0.881 1 0 KCAFRM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1coc(-c2ccccc2)n1 ZINC000049089304 562664396 /nfs/dbraw/zinc/66/43/96/562664396.db2.gz RIDUIZIIPBNKRX-ROUUACIJSA-N -1 0 520.506 0.057 1 0 KCAFRM O=C([O-])[C@@]1(OCc2ccccc2)C[C@H](O)[C@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccc(-c3ccc(O)cc3)cc2)O1 ZINC000049678738 562668645 /nfs/dbraw/zinc/66/86/45/562668645.db2.gz OYVPUTMZTUBFKJ-ARQUEJKBSA-N -1 0 624.643 0.064 1 0 KCAFRM CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1C[NH2+][C@H](C(N)=O)C1 ZINC000049694801 562669799 /nfs/dbraw/zinc/66/97/99/562669799.db2.gz ONMDKANZHXHLLQ-ZNXZRBEKSA-N -1 0 565.564 0.025 1 0 KCAFRM CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(=O)[O-])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1 ZINC000049695163 562670225 /nfs/dbraw/zinc/67/02/25/562670225.db2.gz CQGIRPBSYFNUPL-OQRYQMPQSA-N -1 0 545.662 0.937 1 0 KCAFRM CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)CN1CC[NH+](C)CC1 ZINC000049695376 562670499 /nfs/dbraw/zinc/67/04/99/562670499.db2.gz PTHZPTFDHJIOAE-IAQCLVASSA-N -1 0 650.714 0.691 1 0 KCAFRM CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C[NH3+])CCC(N)=O ZINC000049695385 562670511 /nfs/dbraw/zinc/67/05/11/562670511.db2.gz VOICGRCCUNNZFV-ZAGLUKGXSA-N -1 0 567.580 0.402 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CC(=O)N(CC(=O)[O-])CC1=O)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000049695419 562670555 /nfs/dbraw/zinc/67/05/55/562670555.db2.gz BLAIHUXTZGRIMW-CNVLFFCLSA-N -1 0 626.667 0.039 1 0 KCAFRM CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1C[NH2+][C@H](C(N)=O)C1 ZINC000049708983 562671152 /nfs/dbraw/zinc/67/11/52/562671152.db2.gz ONMDKANZHXHLLQ-GQBIVPRBSA-N -1 0 565.564 0.025 1 0 KCAFRM CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)NCCCS(N)(=O)=O ZINC000049709342 562671297 /nfs/dbraw/zinc/67/12/97/562671297.db2.gz BIUMMESSLVTNDI-BNLMJFGMSA-N -1 0 574.593 0.488 1 0 KCAFRM O=C([O-])[C@@]1(OCc2cccc(F)c2F)C[C@H](O)[C@@H](NC(=O)CF)[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O1 ZINC000049756090 562674821 /nfs/dbraw/zinc/67/48/21/562674821.db2.gz PHAQIXWCWMOVOP-IGSUOXIZSA-N -1 0 590.935 0.672 1 0 KCAFRM COCC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O ZINC000049756105 562674807 /nfs/dbraw/zinc/67/48/07/562674807.db2.gz FYPPAMQNTUJSRP-BKHFKVISSA-N -1 0 602.971 0.349 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CC(=O)N(CC(=O)[O-])C1=O)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000049756708 562675204 /nfs/dbraw/zinc/67/52/04/562675204.db2.gz PGMFXNPXTIIUOD-NWVWQQAFSA-N -1 0 612.640 0.632 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)[O-])C(=O)C1=O)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000049756729 562675230 /nfs/dbraw/zinc/67/52/30/562675230.db2.gz TXXXXYGJIKZIRL-IGKWTDBASA-N -1 0 626.667 0.039 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1c(=O)ccn(CC(=O)[O-])c1=O)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000049756825 562675257 /nfs/dbraw/zinc/67/52/57/562675257.db2.gz GQLNXTKWMOKAAQ-LQGLAIQGSA-N -1 0 624.651 0.391 1 0 KCAFRM CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)[O-])C1=O)C(C)C)C(=O)C(F)(F)F ZINC000049756975 562675343 /nfs/dbraw/zinc/67/53/43/562675343.db2.gz DHQQXRRWRZFGDW-QGTPRVQTSA-N -1 0 549.547 0.213 1 0 KCAFRM Cc1nn(CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)c(=O)n(CC(=O)[O-])c1=O ZINC000049756989 562675427 /nfs/dbraw/zinc/67/54/27/562675427.db2.gz VFMPJMHRXQPSDO-IGKWTDBASA-N -1 0 639.666 0.095 1 0 KCAFRM Cc1cn(CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)c(=O)n(CC(=O)[O-])c1=O ZINC000049757279 562675860 /nfs/dbraw/zinc/67/58/60/562675860.db2.gz ZJNMKQFLWFBYIH-OPXMRZJTSA-N -1 0 638.678 0.700 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1C(=O)CN(CC(=O)[O-])C1=O)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000049757365 562675946 /nfs/dbraw/zinc/67/59/46/562675946.db2.gz SBXVMTCSKRADGD-NWVWQQAFSA-N -1 0 612.640 0.632 1 0 KCAFRM CCN1C(=N)NC(=O)[C@@]1(CCCNC(=O)c1cc(Br)c(Br)n1C)NCCS(=O)(=O)[O-] ZINC000049761794 562676163 /nfs/dbraw/zinc/67/61/63/562676163.db2.gz XDWMDZGQJUBHGC-INIZCTEOSA-N -1 0 572.280 0.620 1 0 KCAFRM CCN1C(=N)NC(=O)[C@]1(CCCNC(=O)c1cc(Br)c(Br)n1C)NCCS(=O)(=O)[O-] ZINC000049761796 562676138 /nfs/dbraw/zinc/67/61/38/562676138.db2.gz XDWMDZGQJUBHGC-MRXNPFEDSA-N -1 0 572.280 0.620 1 0 KCAFRM CS(=O)(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O ZINC000049762887 562676765 /nfs/dbraw/zinc/67/67/65/562676765.db2.gz NQXSSWDGRKUJQJ-XJIHKLMXSA-N -1 0 609.000 0.135 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O ZINC000049766344 562676993 /nfs/dbraw/zinc/67/69/93/562676993.db2.gz IGZLRQXNEQQMCR-MCMPFTFWSA-N -1 0 572.945 0.722 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2ccc(F)cc2)(C(=O)[O-])C[C@@H]1O ZINC000049766804 562677227 /nfs/dbraw/zinc/67/72/27/562677227.db2.gz BJKGTVADODCRNZ-QYCMOUPQSA-N -1 0 554.955 0.583 1 0 KCAFRM O=C([O-])Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1 ZINC000049766941 562677305 /nfs/dbraw/zinc/67/73/05/562677305.db2.gz WTJLGNCANHQLKT-DDKMDXNESA-N -1 0 534.529 0.990 1 0 KCAFRM O=C([O-])Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1 ZINC000049766942 562677300 /nfs/dbraw/zinc/67/73/00/562677300.db2.gz WTJLGNCANHQLKT-HATPXFROSA-N -1 0 534.529 0.990 1 0 KCAFRM COc1cc(C(=O)[O-])cc(OC)c1O[C@@H]1O[C@H](COC(=O)C2=CC[C@H](C(C)(C)O)CC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000049771222 562678056 /nfs/dbraw/zinc/67/80/56/562678056.db2.gz LVNALXGIGSGQFA-TWASCSGLSA-N -1 0 526.535 0.629 1 0 KCAFRM CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc([N-]S(=O)(=O)c3ccccn3)cc2)[C@H](O)[C@@H]1O ZINC000049771688 562678286 /nfs/dbraw/zinc/67/82/86/562678286.db2.gz IQVYUNJWQGINHQ-QPXQOZNCSA-N -1 0 583.587 0.421 1 0 KCAFRM CON(C)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O ZINC000049775013 562678833 /nfs/dbraw/zinc/67/88/33/562678833.db2.gz NAPLPCDPIBFEID-XQYWTEMXSA-N -1 0 542.589 0.707 1 0 KCAFRM COC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O ZINC000049775270 562678988 /nfs/dbraw/zinc/67/89/88/562678988.db2.gz JOCKXPBWTXKQOY-IALVJMBCSA-N -1 0 513.547 0.860 1 0 KCAFRM C[C@@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCCO ZINC000049775351 562679014 /nfs/dbraw/zinc/67/90/14/562679014.db2.gz LRDWBXUOTTZEJA-OIBXWCBGSA-N -1 0 540.617 0.310 1 0 KCAFRM C[C@@H](O)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000049775409 562679052 /nfs/dbraw/zinc/67/90/52/562679052.db2.gz XBQJWNLMGHQOEE-WOYKCNKQSA-N -1 0 524.574 0.128 1 0 KCAFRM CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc([N-]S(=O)(=O)c3cc(C)on3)cc2)[C@H](O)[C@@H]1O ZINC000049785477 562684012 /nfs/dbraw/zinc/68/40/12/562684012.db2.gz CYIFVQMMHGFZCJ-RQXXJAGISA-N -1 0 587.575 0.323 1 0 KCAFRM CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NC(=O)Nc2ccc([N-]S(=O)(=O)c3cc(C)on3)cc2)[C@H](O)[C@@H]1O ZINC000049785478 562684009 /nfs/dbraw/zinc/68/40/09/562684009.db2.gz CYIFVQMMHGFZCJ-SUWCGCSTSA-N -1 0 587.575 0.323 1 0 KCAFRM CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)[C@H](O)[C@@H]1O ZINC000049785808 562684078 /nfs/dbraw/zinc/68/40/78/562684078.db2.gz GMZSVEGPESZJKL-YWNPBTLJSA-N -1 0 583.587 0.421 1 0 KCAFRM COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000049802447 562685698 /nfs/dbraw/zinc/68/56/98/562685698.db2.gz GKZORGOEWQADFX-IYOGDSPFSA-N -1 0 508.476 0.868 1 0 KCAFRM COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000049802811 562685905 /nfs/dbraw/zinc/68/59/05/562685905.db2.gz DLBORVSAKZBVMO-CXUJUTRJSA-N -1 0 508.476 0.868 1 0 KCAFRM COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(O)c1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000049802846 562685948 /nfs/dbraw/zinc/68/59/48/562685948.db2.gz DLBORVSAKZBVMO-IYOGDSPFSA-N -1 0 508.476 0.868 1 0 KCAFRM COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000049802922 562685959 /nfs/dbraw/zinc/68/59/59/562685959.db2.gz GKZORGOEWQADFX-CXUJUTRJSA-N -1 0 508.476 0.868 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000049803365 562686112 /nfs/dbraw/zinc/68/61/12/562686112.db2.gz QKSOHTFYHNYHRK-YFVDCHTDSA-N -1 0 724.812 0.060 1 0 in-vitro KCAFRM CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000049833338 562687714 /nfs/dbraw/zinc/68/77/14/562687714.db2.gz IOUDPHHVDOYEMK-IIZANFQQSA-N -1 0 728.869 0.231 1 0 KCAFRM CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000049841148 562688032 /nfs/dbraw/zinc/68/80/32/562688032.db2.gz PRDFSFNSUODKAF-XLIKFSOKSA-N -1 0 664.760 0.038 1 0 KCAFRM CO[N-]C(=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000049878048 562690420 /nfs/dbraw/zinc/69/04/20/562690420.db2.gz XBEYTDKCEMOOOY-PFHKOEEOSA-N -1 0 560.736 0.993 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCCc1ccccc1)[C@@H](C)O)C(=O)[O-] ZINC000049881678 562691055 /nfs/dbraw/zinc/69/10/55/562691055.db2.gz UKIJAHRPMGIIOF-KOLYYURTSA-N -1 0 536.626 0.038 1 0 in-vivo KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)[O-] ZINC000049881680 562691044 /nfs/dbraw/zinc/69/10/44/562691044.db2.gz QVZKLLUMEYWUMT-QAJIRISXSA-N -1 0 591.489 0.955 1 0 in-vivo KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCC1CCCCC1)[C@@H](C)O)C(=O)[O-] ZINC000049881696 562691026 /nfs/dbraw/zinc/69/10/26/562691026.db2.gz APPLGLBBZPGQBX-OKSLILNBSA-N -1 0 528.647 0.376 1 0 in-vivo KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)[O-] ZINC000049881698 562691059 /nfs/dbraw/zinc/69/10/59/562691059.db2.gz BVNXVJDQOOZPCM-VFFNRDDGSA-N -1 0 572.659 0.801 1 0 in-vivo KCAFRM Cc1nc([N-]S(=O)(=O)c2cc(Br)ccc2Br)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000049888940 562691628 /nfs/dbraw/zinc/69/16/28/562691628.db2.gz OIZSGQKDHLFBIF-DCIASYOESA-N -1 0 588.296 1.162 1 0 KCAFRM CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000049889065 562691734 /nfs/dbraw/zinc/69/17/34/562691734.db2.gz RNIRBGRTDPPSIU-IIZANFQQSA-N -1 0 692.814 0.818 1 0 KCAFRM COC(=O)CC[C@H](C[P@@](=O)([O-])CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC)C(=O)OC ZINC000049937051 562694930 /nfs/dbraw/zinc/69/49/30/562694930.db2.gz PSYLQKPSXRNZTA-XLIONFOSSA-N -1 0 660.625 0.895 1 0 KCAFRM CO[C@@H]1[C@H](OC2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn5c4c3CC[C@@H]5C)CC2)O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000058546792 562699023 /nfs/dbraw/zinc/69/90/23/562699023.db2.gz RKEHZBCJPSNRNQ-HGYBYCJESA-N -1 0 536.553 0.785 1 0 KCAFRM 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 ZINC000058555743 562699275 /nfs/dbraw/zinc/69/92/75/562699275.db2.gz OLHGPNLGSLGOKX-QYZOEREBSA-N -1 0 579.632 0.476 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[n-]1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000058648480 562701234 /nfs/dbraw/zinc/70/12/34/562701234.db2.gz LMWGIOSTWRBPBD-JEVLVCHHSA-N -1 0 657.817 0.564 1 0 KCAFRM NC(=[NH2+])c1ccc(OCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000058666144 562701480 /nfs/dbraw/zinc/70/14/80/562701480.db2.gz WHYOEQFNHKMVED-RBUKOAKNSA-N -1 0 500.508 0.607 1 0 KCAFRM COc1ccc(C[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])cc1 ZINC000058666222 562701464 /nfs/dbraw/zinc/70/14/64/562701464.db2.gz TYPSWTXTVXSDRV-VQTJNVASSA-N -1 0 514.535 0.910 1 0 KCAFRM COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000060247032 291664983 /nfs/dbraw/zinc/66/49/83/291664983.db2.gz VZZORQCDLWXFQF-PUIBNRJISA-N -1 0 510.448 0.160 1 0 biogenic,in-vitro KCAFRM O=C([O-])[C@@]1(OCc2cccc(F)c2F)C[C@H](O)[C@@H](NC(=O)CF)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O1 ZINC000064380881 562704908 /nfs/dbraw/zinc/70/49/08/562704908.db2.gz PHAQIXWCWMOVOP-XJQROWKISA-N -1 0 590.935 0.672 1 0 KCAFRM O=C(NCc1ccc(F)cc1)c1nc2c(N3CCCS3(=O)=O)cc(N3CCOCC3)cn2c(=O)c1[O-] ZINC000064540199 562707685 /nfs/dbraw/zinc/70/76/85/562707685.db2.gz YYNXNFLCDMNHNK-UHFFFAOYSA-N -1 0 517.539 0.846 1 0 KCAFRM COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F ZINC000066073855 562709538 /nfs/dbraw/zinc/70/95/38/562709538.db2.gz RLCWWPAZBAZNOA-FSDZZYSFSA-N -1 0 506.428 0.450 1 0 KCAFRM O=C([O-])[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccc(-c3ccc(F)cc3)cc2)O1 ZINC000066076437 562710112 /nfs/dbraw/zinc/71/01/12/562710112.db2.gz JMZMXLMDTBVUHO-OVRIQYAISA-N -1 0 626.634 0.498 1 0 KCAFRM COc1c(C)c2c(c(O)c1CCO[P@](=O)([O-])CCSC[C@@H]1O[C@H](n3cnc4c3ncnc4N)[C@@H](O)[C@H]1O)C(=O)OC2 ZINC000066079929 562710694 /nfs/dbraw/zinc/71/06/94/562710694.db2.gz ZXNCBGGEQHAKGR-BCJZVPSXSA-N -1 0 611.570 0.899 1 0 KCAFRM O=C([O-])[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccc(-c3ccc(O)cc3)cc2)O1 ZINC000066098742 562710980 /nfs/dbraw/zinc/71/09/80/562710980.db2.gz OYVPUTMZTUBFKJ-OVRIQYAISA-N -1 0 624.643 0.064 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CC12CC3CC(CC(C3)C1)C2)[C@@H](C)O)C(=O)[O-] ZINC000066111921 562711882 /nfs/dbraw/zinc/71/18/82/562711882.db2.gz NRUQVLGGFUPVOF-SPEQUKJNSA-N -1 0 566.696 0.622 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CC1CCCCCC1)[C@@H](C)O)C(=O)[O-] ZINC000066112150 562711998 /nfs/dbraw/zinc/71/19/98/562711998.db2.gz YDFKAYXCBSTKHR-OKSLILNBSA-N -1 0 528.647 0.376 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCC1CCCCCC1)[C@@H](C)O)C(=O)[O-] ZINC000066112151 562712001 /nfs/dbraw/zinc/71/20/01/562712001.db2.gz UDNHSVSPBAEXPM-KOLYYURTSA-N -1 0 542.674 0.766 1 0 KCAFRM CN([C@@H]1CCc2c(CC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 ZINC000066112308 562712002 /nfs/dbraw/zinc/71/20/02/562712002.db2.gz DPXHERYIWVZOMI-LNJALQOHSA-N -1 0 592.598 0.394 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCc1ccc(F)c(F)c1F)[C@@H](C)O)C(=O)[O-] ZINC000066114464 562712317 /nfs/dbraw/zinc/71/23/17/562712317.db2.gz GNIWGABHLSLATO-PVMQWSNJSA-N -1 0 576.569 0.065 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCCc1ccc(F)c(F)c1F)[C@@H](C)O)C(=O)[O-] ZINC000066122803 562712378 /nfs/dbraw/zinc/71/23/78/562712378.db2.gz CLNFYZXZEPWINZ-ZTYQMOJCSA-N -1 0 590.596 0.455 1 0 KCAFRM COc1c2c(=O)cc(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)oc2cc([O-])c1[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000067910299 291663088 /nfs/dbraw/zinc/66/30/88/291663088.db2.gz UPTPSJJNEWBOBD-DNZZEEBYSA-N -1 0 704.634 0.219 1 0 KCAFRM COc1c2c(=O)cc(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)oc2cc([O-])c1[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000067910309 291663107 /nfs/dbraw/zinc/66/31/07/291663107.db2.gz UPTPSJJNEWBOBD-GWGLOLTCSA-N -1 0 704.634 0.219 1 0 KCAFRM COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)c(O)c4)cc(=O)c3c(O)c2OC)[C@H](O)[C@H](O)[C@@H]1O ZINC000070450969 560049038 /nfs/dbraw/zinc/04/90/38/560049038.db2.gz CGRKOHJHBPHFIQ-FFVWILKPSA-N -1 0 520.443 0.248 1 0 biogenic,in-vitro KCAFRM COc1ccc([C@H]2COc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC ZINC000070454591 560048181 /nfs/dbraw/zinc/04/81/81/560048181.db2.gz TWTBGAKPHQQCCC-UVMNNPRSSA-N -1 0 550.513 0.332 1 0 biogenic,in-vitro KCAFRM COc1cc([C@H]2COc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c(OC)c1OC ZINC000070454593 291668656 /nfs/dbraw/zinc/66/86/56/291668656.db2.gz UAELEFAJIVIGAL-YYUMKNSMSA-N -1 0 508.476 0.408 1 0 biogenic,in-vitro KCAFRM 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)cc3OC[C@@H]21 ZINC000070454594 560048171 /nfs/dbraw/zinc/04/81/71/560048171.db2.gz LAFMHMGDGIHJOO-ODYXFUMPSA-N -1 0 548.497 0.518 1 0 biogenic,in-vitro KCAFRM COc1cc(-c2cc([O-])c3c(=O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3o2)cc(OC)c1OC ZINC000070454861 560047870 /nfs/dbraw/zinc/04/78/70/560047870.db2.gz WUGQOOGVLXPINR-YVTYUBGGSA-N -1 0 506.460 0.370 1 0 biogenic,in-vitro KCAFRM CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@]1(C)OC(=O)C2=C1CCC=C2 ZINC000070455394 560047283 /nfs/dbraw/zinc/04/72/83/560047283.db2.gz IQEPLUPPQAXIHF-JHQQDIAJSA-N -1 0 511.597 0.728 1 0 biogenic,in-vitro KCAFRM C[C@]1(O)CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000071280806 562716616 /nfs/dbraw/zinc/71/66/16/562716616.db2.gz YXCPQONSMLKCHP-GKBUEBNRSA-N -1 0 506.504 0.169 1 0 KCAFRM C[C@]1(OC(=O)/C=C/c2ccccc2)CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000071281725 562716715 /nfs/dbraw/zinc/71/67/15/562716715.db2.gz SKMCYGKNAPIRGG-GKBUEBNRSA-N -1 0 506.504 0.169 1 0 KCAFRM O=C([O-])c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCC(NC4=[NH+]CCCN4)CC3)c(F)c2)C(=O)[O-])cc1 ZINC000071294763 562716981 /nfs/dbraw/zinc/71/69/81/562716981.db2.gz GFFKBNVAAGGGNS-NRFANRHFSA-N -1 0 590.634 0.593 1 0 KCAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 ZINC000071316378 562717959 /nfs/dbraw/zinc/71/79/59/562717959.db2.gz OMKHMNRJNFELMM-UHFFFAOYSA-N -1 0 594.696 0.874 1 0 KCAFRM CCOCCOCCOCCOCCOCCOCCO[P@](=O)([O-])COCCn1cnc2c1ncnc2N ZINC000072108692 562721513 /nfs/dbraw/zinc/72/15/13/562721513.db2.gz ASHJHSXOFQDJPJ-UHFFFAOYSA-N -1 0 565.561 0.704 1 0 KCAFRM CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072120291 562724007 /nfs/dbraw/zinc/72/40/07/562724007.db2.gz FCMRDIVHLZWYIZ-HJBDBDOVSA-N -1 0 736.831 0.136 1 0 KCAFRM CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072120292 562724035 /nfs/dbraw/zinc/72/40/35/562724035.db2.gz FCMRDIVHLZWYIZ-BTHRYZMCSA-N -1 0 736.831 0.136 1 0 KCAFRM O=C([O-])[C@@]1(OCc2cccc(F)c2F)C[C@H](O)[C@@H](NC(=O)CF)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O1 ZINC000072123364 562724697 /nfs/dbraw/zinc/72/46/97/562724697.db2.gz UEVJIUKQSSBILI-XJQROWKISA-N -1 0 556.490 0.018 1 0 KCAFRM COc1c(C)c2c(c(O)c1CCO[P@](=O)([O-])CCSc1nc3c(ncnc3N)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O)C(=O)OC2 ZINC000072126799 562725432 /nfs/dbraw/zinc/72/54/32/562725432.db2.gz GLOKAJGIGNBHII-GJDLODDASA-N -1 0 627.569 0.250 1 0 KCAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nc(NCCN5CCOCC5)nc(NCCN5CCOCC5)n4)CC3)c(F)c21 ZINC000072131681 562726734 /nfs/dbraw/zinc/72/67/34/562726734.db2.gz PQBPGBCSKOZWJK-UHFFFAOYSA-N -1 0 672.738 0.998 1 0 KCAFRM COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])CC1)CC2 ZINC000072132850 562726973 /nfs/dbraw/zinc/72/69/73/562726973.db2.gz UNLZLSUQWXJCQM-SANMLTNESA-N -1 0 743.811 0.327 1 0 KCAFRM COc1cccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2[nH]c(=O)[n-]c(=O)c2F)C(C)C)c1 ZINC000073222562 562736386 /nfs/dbraw/zinc/73/63/86/562736386.db2.gz KZBMRKOMLLMRGE-ONTIZHBOSA-N -1 0 633.722 0.490 1 0 KCAFRM Cc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2[nH]c(=O)[n-]c(=O)c2F)C(C)C)cc1 ZINC000073222678 562736362 /nfs/dbraw/zinc/73/63/62/562736362.db2.gz XOCUCQUUMPIFOZ-ONTIZHBOSA-N -1 0 617.723 0.789 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N1CCCCCCC1 ZINC000073223474 562736517 /nfs/dbraw/zinc/73/65/17/562736517.db2.gz DRGXTKBVXOUQJO-LNLFQRSKSA-N -1 0 567.663 0.136 1 0 KCAFRM Cc1ccccc1CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C ZINC000073223984 562736553 /nfs/dbraw/zinc/73/65/53/562736553.db2.gz UZBGXYDYCCIVAZ-ONTIZHBOSA-N -1 0 617.723 0.789 1 0 KCAFRM COc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2[nH]c(=O)[n-]c(=O)c2F)C(C)C)cc1 ZINC000073223986 562736574 /nfs/dbraw/zinc/73/65/74/562736574.db2.gz JUEVEMSAPKACIX-ONTIZHBOSA-N -1 0 633.722 0.490 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N1CCCCCCCC1 ZINC000073224010 562736562 /nfs/dbraw/zinc/73/65/62/562736562.db2.gz ORPMUXBWXXDXKN-BJLQDIEVSA-N -1 0 581.690 0.526 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1 ZINC000073224079 562736586 /nfs/dbraw/zinc/73/65/86/562736586.db2.gz HFWBRFLREUPEBQ-VABKMULXSA-N -1 0 583.738 0.990 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)NC(C)(C)Cc1ccccc1 ZINC000073224082 562736581 /nfs/dbraw/zinc/73/65/81/562736581.db2.gz RQFULLKFHGITED-ZJOUEHCJSA-N -1 0 603.696 0.481 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC(C)(C)Cc1ccccc1 ZINC000073386539 562738524 /nfs/dbraw/zinc/73/85/24/562738524.db2.gz KHCXEDIOWJMYAO-UFYCRDLUSA-N -1 0 543.673 0.066 1 0 KCAFRM CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O ZINC000082140726 562739533 /nfs/dbraw/zinc/73/95/33/562739533.db2.gz SAEBJQAMGQRLES-FFPHBOEOSA-N -1 0 646.705 0.563 1 0 KCAFRM CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O ZINC000082155085 562740464 /nfs/dbraw/zinc/74/04/64/562740464.db2.gz SAEBJQAMGQRLES-IFKFFLRYSA-N -1 0 646.705 0.563 1 0 KCAFRM COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2OC=C(C(=O)[O-])[C@H]3C[C@H](O)[C@H](C)[C@H]32)cc1OC ZINC000084154146 560046178 /nfs/dbraw/zinc/04/61/78/560046178.db2.gz KVCCHIDBNDFTEZ-NPDXYTPCSA-N -1 0 566.556 0.042 1 0 biogenic,in-vitro KCAFRM COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2OC=C(C(=O)[O-])[C@H]3C[C@H](O)[C@H](C)[C@H]32)cc1 ZINC000084154150 560046205 /nfs/dbraw/zinc/04/62/05/560046205.db2.gz NGGRQHCWDPKXGJ-XIZKTRHTSA-N -1 0 536.530 0.034 1 0 biogenic,in-vitro KCAFRM CC(=O)OC[C@H]1C=C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[C@H](OC(C)=O)[C@H]2C(=O)[O-] ZINC000084154198 565121808 /nfs/dbraw/zinc/12/18/08/565121808.db2.gz JHEWUXPDJRGIHP-OGNDBQOMSA-N -1 0 644.579 0.014 1 0 biogenic,in-vitro KCAFRM COC(=O)n1cc(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)[O-])NC2=O)c2ccccc21 ZINC000084403288 562742918 /nfs/dbraw/zinc/74/29/18/562742918.db2.gz NMJRWIHVPCKZOY-IKOGTUNBSA-N -1 0 668.748 0.919 1 0 KCAFRM CN1CC[C@H](c2c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc32)[C@H](O)C1 ZINC000084422495 562743066 /nfs/dbraw/zinc/74/30/66/562743066.db2.gz SYNNBRRQNWDVQW-FBZHJIONSA-N -1 0 577.970 0.870 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(CSc4nnnn4-c4c(C)cccc4C)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084587456 562743527 /nfs/dbraw/zinc/74/35/27/562743527.db2.gz YPFQBVKKDICZQI-DOWJIHLBSA-N -1 0 720.712 0.618 1 0 KCAFRM CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)[O-] ZINC000084603221 562744122 /nfs/dbraw/zinc/74/41/22/562744122.db2.gz CCRXPPFXJDFAAA-TXHOTXIUSA-N -1 0 734.917 0.810 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(C(C)(C)NS(=O)(=O)c4ccc(F)cc4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084603917 562744248 /nfs/dbraw/zinc/74/42/48/562744248.db2.gz SMLJSCLUEWWRCB-UKSSFBNLSA-N -1 0 717.676 0.086 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(CSc4nnc(C(C)(C)C)[nH]4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084603977 562744256 /nfs/dbraw/zinc/74/42/56/562744256.db2.gz GDMCHZGDBQQAGI-DHOBGXEXSA-N -1 0 671.680 0.441 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(-c4cccc(-n5nnc(C(C)=O)c5C)c4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084604454 562744295 /nfs/dbraw/zinc/74/42/95/562744295.db2.gz SYYPMZXPWXNRFB-KIFOQQQNSA-N -1 0 701.640 0.492 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(COc4ccc5c(C)cc(=O)oc5c4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084604457 562744266 /nfs/dbraw/zinc/74/42/66/562744266.db2.gz UIBZUEZSLFTNOM-YMPONFRMSA-N -1 0 690.609 0.727 1 0 KCAFRM Nc1ncc(Cn2cc(CN3CCN(c4nc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)nn2)c(N)n1 ZINC000084615794 562744525 /nfs/dbraw/zinc/74/45/25/562744525.db2.gz ZIHDURDKUXKORD-UHFFFAOYSA-N -1 0 535.544 0.485 1 0 KCAFRM COc1ccccc1NC(=O)OCc1cn(-c2ccc(O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)c(C(F)F)c2)nn1 ZINC000084617733 562744965 /nfs/dbraw/zinc/74/49/65/562744965.db2.gz DGTPMEVFTKFTHX-UKSSFBNLSA-N -1 0 681.602 0.491 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(C(C)(C)NC(=O)Nc4ccccc4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084619508 562745254 /nfs/dbraw/zinc/74/52/54/562745254.db2.gz HXHNXDTWZIAAQS-GEJCNYHRSA-N -1 0 678.646 0.790 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(COC(=O)Nc4cnccc4C(F)(F)F)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084619552 562745278 /nfs/dbraw/zinc/74/52/78/562745278.db2.gz HHRHLXXUJLWIPH-PNJDFPJHSA-N -1 0 720.561 0.896 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(C(C)(C)NC(=O)NC(C)(C)C)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084619935 562745372 /nfs/dbraw/zinc/74/53/72/562745372.db2.gz OLQXJNJFIQFAAN-CAWKLGLESA-N -1 0 658.656 0.066 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(COC(=O)Nc4ccc(OC(C)C)nc4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084633863 562745780 /nfs/dbraw/zinc/74/57/80/562745780.db2.gz OZAFNAHXSKZGSK-QNZCFMPVSA-N -1 0 710.644 0.664 1 0 KCAFRM CC(=O)Nc1cccc(-c2cn(-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)c1 ZINC000084634281 562745858 /nfs/dbraw/zinc/74/58/58/562745858.db2.gz HIBBHQOUVOCLMN-SQMSLWMLSA-N -1 0 635.577 0.359 1 0 KCAFRM CSCC[C@@H](NC(=O)[C@@H](CC(C)C)[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O ZINC000084634880 562745994 /nfs/dbraw/zinc/74/59/94/562745994.db2.gz MEIDFYXKGOBTGS-BRSBDYLESA-N -1 0 591.657 0.244 1 0 KCAFRM CCOC(=O)c1ccc(OCc2cn(-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)cc1 ZINC000084635594 562746213 /nfs/dbraw/zinc/74/62/13/562746213.db2.gz WFYYMDQQKOXUHI-DVXIMJHESA-N -1 0 680.614 0.489 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(CSc4nnc(-c5ccco5)o4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000084635599 562746225 /nfs/dbraw/zinc/74/62/25/562746225.db2.gz PGJCLCCUZVFINP-UDZFSCRASA-N -1 0 682.615 0.669 1 0 KCAFRM Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(NCc3ccc(-c4ccccc4)cc3)[nH]c(=O)c21 ZINC000084652359 562746504 /nfs/dbraw/zinc/74/65/04/562746504.db2.gz ITGVKFCOFNRLMN-ZDXOVATRSA-O -1 0 544.481 0.557 1 0 KCAFRM CC1(C)O[C@@H]2[C@@H](COP(=O)([O-])[O-])O[C@@H]([n+]3cn(CCOc4ccc(Cl)cc4)c4c3nc(N)[nH]c4=O)[C@@H]2O1 ZINC000084654995 562747368 /nfs/dbraw/zinc/74/73/68/562747368.db2.gz PYFSHRHJFPDMPM-NVQRDWNXSA-O -1 0 558.892 0.854 1 0 KCAFRM Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N(Cc3ccccc3)Cc3ccccc3)[nH]c(=O)c21 ZINC000084707226 562750085 /nfs/dbraw/zinc/75/00/85/562750085.db2.gz QYBIPFJFTGQMLJ-UMCMBGNQSA-O -1 0 558.508 0.484 1 0 KCAFRM Nn1c(CS(=O)(=O)Nc2ccccc2)nnc1CS(=O)(=O)c1cn[n-]c1S(=O)(=O)c1ccccc1 ZINC000084729506 562751590 /nfs/dbraw/zinc/75/15/90/562751590.db2.gz MXTILYQOHIVBLK-UHFFFAOYSA-N -1 0 537.605 0.464 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084758182 562752510 /nfs/dbraw/zinc/75/25/10/562752510.db2.gz MJFKTJNRIPLTEX-IWFBPKFRSA-N -1 0 506.600 0.662 1 0 KCAFRM CCc1cc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc2c1[C@@H]1Oc3c(ccc(OC)c3OC)[C@@H]1[C@@H](O)O2 ZINC000085488655 560075723 /nfs/dbraw/zinc/07/57/23/560075723.db2.gz NKJGAAKQVMYNOX-MNBOILCPSA-N -1 0 520.487 0.465 1 0 biogenic,in-vitro KCAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000085488675 560075709 /nfs/dbraw/zinc/07/57/09/560075709.db2.gz LGKGXOJIHUHWBM-OFYONPIKSA-N -1 0 503.460 0.380 1 0 biogenic,in-vitro KCAFRM COc1cc(CCO)c2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085488694 291665632 /nfs/dbraw/zinc/66/56/32/291665632.db2.gz MTBWEHPANVWDGG-MKTXXCCOSA-N -1 0 520.487 0.119 1 0 biogenic,in-vitro KCAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc4c(c3OC[C@@H]21)C=C[C@@]1(O4)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000085488701 560075677 /nfs/dbraw/zinc/07/56/77/560075677.db2.gz RUIYVDQNZVGPLZ-LOLGKYLYSA-N -1 0 500.456 0.982 1 0 biogenic,in-vitro KCAFRM CNC(=[NH2+])NCOc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489599 565125158 /nfs/dbraw/zinc/12/51/58/565125158.db2.gz QDNOLLTVBPQWTA-WQWTZJHHSA-N -1 0 687.655 0.550 1 0 biogenic,in-vitro KCAFRM CNC(=[NH2+])NCOc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489621 565125062 /nfs/dbraw/zinc/12/50/62/565125062.db2.gz VXJZYRDGYFPPFU-APIIAOPOSA-N -1 0 671.656 0.844 1 0 biogenic,in-vitro KCAFRM CNC(=[NH2+])NCOc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC[NH2+]CCC(C)C)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489730 565124989 /nfs/dbraw/zinc/12/49/89/565124989.db2.gz NSKHUWLSQQCUQD-CGJOSANDSA-N -1 0 666.681 0.194 1 0 biogenic,in-vitro KCAFRM CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-] ZINC000085489806 560075522 /nfs/dbraw/zinc/07/55/22/560075522.db2.gz GURYOHIDXMEDRL-ZOINAQCCSA-N -1 0 553.517 0.591 1 0 biogenic,in-vitro KCAFRM COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@]2(CCc3c(cc(OC)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489825 560075478 /nfs/dbraw/zinc/07/54/78/560075478.db2.gz XCJZPGYOHYDKHB-CYLYQCGMSA-N -1 0 536.486 0.476 1 0 biogenic,in-vitro KCAFRM COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])c4c3OCCC4)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000085489849 291664978 /nfs/dbraw/zinc/66/49/78/291664978.db2.gz WMEYBMRHMDTVNQ-PKPXASJOSA-N -1 0 536.486 0.476 1 0 biogenic,in-vitro KCAFRM CN[C@H](C(=O)[O-])C(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@@H](O)[C@@](O)([C@H](O)CC(C)C)[C@H]1O ZINC000085504405 291659128 /nfs/dbraw/zinc/65/91/28/291659128.db2.gz JURVDXTYAZJHAK-VEDBBBSVSA-N -1 0 617.604 0.345 1 0 biogenic,in-vitro KCAFRM CC(C)c1cc2c(cc1O[C@H]1O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@](O)(CO)[C@@H]1O)occ(-c1ccc(O)cc1)c2=O ZINC000085504446 291652507 /nfs/dbraw/zinc/65/25/07/291652507.db2.gz KYPOZMPMPINHCC-IHQSEMGTSA-N -1 0 574.535 0.856 1 0 biogenic,in-vitro KCAFRM CC[C@H](O)[C@]1(O)[C@H](O)[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)O[C@@H](COC(=O)CC(=O)[O-])[C@@H]1O ZINC000085504461 291656170 /nfs/dbraw/zinc/65/61/70/291656170.db2.gz ZNNPNXLDCNOFHY-ZRPVRZPTSA-N -1 0 560.508 0.511 1 0 biogenic,in-vitro KCAFRM COC(=O)C1=C[C@@H]2CCC=C[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=c5[nH]c(C(C)C)cc5=C3CC[C@@]2(O)[C@H]4O)[C@@H]1CC(=O)[O-] ZINC000085507207 291660259 /nfs/dbraw/zinc/66/02/59/291660259.db2.gz CJYIEFKCHXXDGX-SIYORPRISA-N -1 0 642.722 0.499 1 0 biogenic,in-vitro KCAFRM CC[C@@]1(O)[C@@H](O)[C@@]2(C=c3cc(C(C)C)[nH]c3=C(CCCO)O2)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2C=CCC[C@H]1C=C(C(=O)OC)[C@H]2CC(=O)[O-] ZINC000085507255 565131008 /nfs/dbraw/zinc/13/10/08/565131008.db2.gz CKXOOPLAOBACST-JOARXQIOSA-N -1 0 644.738 0.745 1 0 biogenic,in-vitro KCAFRM C[NH2+]CN[C@@](O)(CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507492 291658039 /nfs/dbraw/zinc/65/80/39/291658039.db2.gz XXWDZQPVGPVAMX-QDEAGZRKSA-N -1 0 703.815 0.777 1 0 biogenic,in-vitro KCAFRM [NH3+][C@@](O)(CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507532 291679515 /nfs/dbraw/zinc/67/95/15/291679515.db2.gz QFQXGPJRSPODOI-VETRTHCLSA-N -1 0 660.746 0.970 1 0 biogenic,in-vitro KCAFRM CCC[C@@H](SC[C@H](NC(=O)CC[C@@]([NH3+])(O)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1 ZINC000085507607 565131903 /nfs/dbraw/zinc/13/19/03/565131903.db2.gz YCPBNVASKYPZRF-ZJTYXNITSA-N -1 0 620.681 0.189 1 0 biogenic,in-vitro KCAFRM CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH2+]CNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1 ZINC000085507618 565131734 /nfs/dbraw/zinc/13/17/34/565131734.db2.gz LGNGTCUCYFXGEV-PUJHRNRVSA-N -1 0 647.751 0.677 1 0 biogenic,in-vitro KCAFRM CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1 ZINC000085507631 565131883 /nfs/dbraw/zinc/13/18/83/565131883.db2.gz KACDQULUPGUWOE-ZJTKBAOVSA-N -1 0 604.682 0.869 1 0 biogenic,in-vitro KCAFRM CNC[NH2+][C@@H](CCC(=O)N[C@@H](CS[C@@]12C[C@H](C)CC[C@H]1C[C@H]1CC=C[C@H]3C(=O)OC2=C31)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507711 565131694 /nfs/dbraw/zinc/13/16/94/565131694.db2.gz HENUWDLGBWLNSO-DZEFOFHPSA-N -1 0 608.714 0.305 1 0 biogenic,in-vitro KCAFRM CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH2+]CNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C(CCCO)[C@H]3C(=O)OC1=C32 ZINC000085507719 565131713 /nfs/dbraw/zinc/13/17/13/565131713.db2.gz CQPYKRNMIPOZLL-GARXRTFHSA-N -1 0 640.756 0.202 1 0 biogenic,in-vitro KCAFRM C[C@@H]1CC[C@H]2C[C@@H]3CC=C[C@H]4C(=O)OC(=C43)[C@]2(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C1 ZINC000085507742 291675240 /nfs/dbraw/zinc/67/52/40/291675240.db2.gz BFJVBYGUPJWTPX-WFDUOVKJSA-N -1 0 565.645 0.498 1 0 biogenic,in-vitro KCAFRM CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C(CCCO)[C@H]3C(=O)OC1=C32 ZINC000085507751 560074392 /nfs/dbraw/zinc/07/43/92/560074392.db2.gz UQAZTTNLJUKTNC-QPZWDFGBSA-N -1 0 597.687 0.394 1 0 biogenic,in-vitro KCAFRM CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32 ZINC000085507770 560074346 /nfs/dbraw/zinc/07/43/46/560074346.db2.gz AQTHKMBSLCAMAW-LRDIMLQGSA-N -1 0 539.607 0.252 1 0 biogenic,in-vitro KCAFRM CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH2+]CNC)C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32 ZINC000085507799 560074241 /nfs/dbraw/zinc/07/42/41/560074241.db2.gz PGONBODOMSCJCG-LPEPAUGUSA-N -1 0 566.677 0.741 1 0 biogenic,in-vitro KCAFRM CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC=C(CCCO)[C@H]2C(=O)O1 ZINC000085507807 291653133 /nfs/dbraw/zinc/65/31/33/291653133.db2.gz KSYBKFGIJIBXGZ-LXGFNABISA-N -1 0 555.650 0.686 1 0 biogenic,in-vitro KCAFRM CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH2+]CNC)C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC=C[C@H]2C(=O)O1 ZINC000085507810 560074222 /nfs/dbraw/zinc/07/42/22/560074222.db2.gz HQIFDGMJSBYFSV-VSZNYVQBSA-N -1 0 540.639 0.351 1 0 biogenic,in-vitro KCAFRM 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=C[C@H]3C(=O)OC1=C32 ZINC000085507822 560074232 /nfs/dbraw/zinc/07/42/32/560074232.db2.gz DRIKJCICYMTWFJ-GWEBJZTESA-N -1 0 521.592 0.709 1 0 biogenic,in-vitro KCAFRM CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32 ZINC000085507827 560074380 /nfs/dbraw/zinc/07/43/80/560074380.db2.gz RDEPVAVPYTVRFR-GWEBJZTESA-N -1 0 523.608 0.933 1 0 biogenic,in-vitro KCAFRM COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccc(NO)cc3)OC[C@@H]21 ZINC000085509173 291673052 /nfs/dbraw/zinc/67/30/52/291673052.db2.gz UTYPMWVJHMCNQQ-PTQORXQASA-N -1 0 699.666 0.598 1 0 biogenic,in-vitro KCAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21 ZINC000085509181 565132967 /nfs/dbraw/zinc/13/29/67/565132967.db2.gz OLLVNJQYCRQZJM-ZXFIZVSVSA-N -1 0 682.679 0.741 1 0 biogenic,in-vitro KCAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCC(=O)CC3)[C@@H]21 ZINC000085509197 565132978 /nfs/dbraw/zinc/13/29/78/565132978.db2.gz TZRYCDNIOYUAPV-NZHWSEIWSA-N -1 0 674.656 0.012 1 0 biogenic,in-vitro KCAFRM COc1c2c3ccc1OCCc1ccc(cc1)C[C@@H]1Oc4cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)N)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@H](O2)[C@H]31 ZINC000085509206 291663188 /nfs/dbraw/zinc/66/31/88/291663188.db2.gz NKLQVZNJMBZFKV-WQEKTPDASA-N -1 0 694.690 0.668 1 0 biogenic,in-vitro KCAFRM 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@@H](O)[C@H](O)[C@]1(O)CC4 ZINC000085509217 565133370 /nfs/dbraw/zinc/13/33/70/565133370.db2.gz MLGOBNUVJTZRMR-ZEEWWBEKSA-N -1 0 672.684 0.759 1 0 biogenic,in-vitro KCAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCC3)[C@@H]21 ZINC000085509236 565133308 /nfs/dbraw/zinc/13/33/08/565133308.db2.gz URURAYMFPAVSBB-WXEFROPUSA-N -1 0 646.646 0.443 1 0 biogenic,in-vitro KCAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCCC3)[C@@H]21 ZINC000085509239 565133283 /nfs/dbraw/zinc/13/32/83/565133283.db2.gz QWRWGRSKRHMFHJ-NZHWSEIWSA-N -1 0 660.673 0.833 1 0 biogenic,in-vitro KCAFRM CN[C@H](OC(=O)CC(=O)[O-])[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4ccc(OC)c(OC)c4O[C@@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085509368 291659533 /nfs/dbraw/zinc/65/95/33/291659533.db2.gz CYVJYWVDXPROJF-MKYCJIIISA-N -1 0 577.539 0.063 1 0 biogenic,in-vitro KCAFRM COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@]1(O)CC4 ZINC000085509411 560074156 /nfs/dbraw/zinc/07/41/56/560074156.db2.gz XRAULNSSTNKDLM-SYWVEJSXSA-N -1 0 574.535 0.834 1 0 biogenic,in-vitro KCAFRM COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2O)cc1 ZINC000085588504 571783835 /nfs/dbraw/zinc/78/38/35/571783835.db2.gz VRCBYTZZZFFKEN-PIOWIHJBSA-N -1 0 532.454 0.379 1 0 endogenous,in-man KCAFRM COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2O)cc1 ZINC000085588510 571783770 /nfs/dbraw/zinc/78/37/70/571783770.db2.gz VRCBYTZZZFFKEN-VUSSFZIGSA-N -1 0 532.454 0.379 1 0 endogenous,in-man KCAFRM COc1cc(CCC(=O)CC(=O)CCc2ccc(O[C@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099061 560062708 /nfs/dbraw/zinc/06/27/08/560062708.db2.gz QDGCMOQLRXPXKK-CXVLRBCMSA-N -1 0 548.541 0.774 1 0 biogenic,in-vitro KCAFRM COc1cc(CCC(=O)CC(=O)CCc2ccc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099062 560062699 /nfs/dbraw/zinc/06/26/99/560062699.db2.gz QDGCMOQLRXPXKK-VYXBAIFMSA-N -1 0 548.541 0.774 1 0 biogenic,in-vitro KCAFRM COc1cc(CCC(=O)CC(=O)CCc2ccc(O[C@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000095099063 291665278 /nfs/dbraw/zinc/66/52/78/291665278.db2.gz QDGCMOQLRXPXKK-VJIOPBFVSA-N -1 0 548.541 0.774 1 0 biogenic,in-vitro KCAFRM COc1cc(CCC(=O)CC(=O)CCc2ccc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000095099064 560062700 /nfs/dbraw/zinc/06/27/00/560062700.db2.gz QDGCMOQLRXPXKK-SRFJDDQZSA-N -1 0 548.541 0.774 1 0 biogenic,in-vitro KCAFRM COc1cc(CC[C@H](O)CC(=O)CCc2ccc(O[C@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099065 560062706 /nfs/dbraw/zinc/06/27/06/560062706.db2.gz HYPGOIVJCQYOQR-PPMOAXGCSA-N -1 0 550.557 0.566 1 0 biogenic,in-vitro KCAFRM COc1cc(CC[C@@H](O)CC(=O)CCc2ccc(O[C@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099067 291665630 /nfs/dbraw/zinc/66/56/30/291665630.db2.gz HYPGOIVJCQYOQR-OSAQFZHMSA-N -1 0 550.557 0.566 1 0 biogenic,in-vitro KCAFRM COc1cc(CC[C@H](O)CC(=O)CCc2ccc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099068 560062694 /nfs/dbraw/zinc/06/26/94/560062694.db2.gz HYPGOIVJCQYOQR-AWNONESRSA-N -1 0 550.557 0.566 1 0 biogenic,in-vitro KCAFRM COc1cc(CC[C@@H](O)CC(=O)CCc2ccc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099069 291665623 /nfs/dbraw/zinc/66/56/23/291665623.db2.gz HYPGOIVJCQYOQR-MUOLSJRQSA-N -1 0 550.557 0.566 1 0 biogenic,in-vitro KCAFRM COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@@H](CO)[C@H]2C(=O)[O-])OCO4)cc(OC)c1O ZINC000095099110 291668409 /nfs/dbraw/zinc/66/84/09/291668409.db2.gz IRWMJBVWHXLXJX-CDIRQBFJSA-N -1 0 606.577 0.859 1 0 biogenic,in-vitro KCAFRM COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@@H](CO)[C@H]2C(=O)[O-])OCO4)cc(OC)c1O ZINC000095099112 291668412 /nfs/dbraw/zinc/66/84/12/291668412.db2.gz IRWMJBVWHXLXJX-CTJJCICXSA-N -1 0 606.577 0.859 1 0 biogenic,in-vitro KCAFRM COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@@H](CO)[C@H]2C(=O)[O-])OCO4)cc(OC)c1O ZINC000095099114 291668408 /nfs/dbraw/zinc/66/84/08/291668408.db2.gz IRWMJBVWHXLXJX-RAKQVHJSSA-N -1 0 606.577 0.859 1 0 biogenic,in-vitro KCAFRM COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@@H](CO)[C@H]2C(=O)[O-])OCO4)cc(OC)c1O ZINC000095099116 291668415 /nfs/dbraw/zinc/66/84/15/291668415.db2.gz IRWMJBVWHXLXJX-KYIGAELBSA-N -1 0 606.577 0.859 1 0 biogenic,in-vitro KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C2N=NC(=S)O2)c1 ZINC000095535762 562753806 /nfs/dbraw/zinc/75/38/06/562753806.db2.gz FXMXRIBGRFQTFW-JYIQTIOUSA-N -1 0 824.893 0.409 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000095535773 562753828 /nfs/dbraw/zinc/75/38/28/562753828.db2.gz NQQLTZINLLJTDY-HYORAKBMSA-N -1 0 774.872 0.797 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095536558 562753967 /nfs/dbraw/zinc/75/39/67/562753967.db2.gz MPWUVDWEMNDVHW-MGAMHGSISA-N -1 0 756.860 0.336 1 0 KCAFRM CC=C1NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](C)[C@H](C(=O)[O-])NC1=O ZINC000095536865 562754228 /nfs/dbraw/zinc/75/42/28/562754228.db2.gz GWNYQTAZKANWTF-HMAJGMAQSA-N -1 0 810.950 0.840 1 0 KCAFRM C[C@@H](NC(=O)[C@@H](CO)N(C)C(=O)Cc1ccc2ccccc2c1)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 ZINC000095536901 562754248 /nfs/dbraw/zinc/75/42/48/562754248.db2.gz DGLTVXCNQSEZGY-QASIBGICSA-N -1 0 810.861 0.731 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+]Cc1ccccc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)(C)C)C(=O)[O-] ZINC000095538169 562754528 /nfs/dbraw/zinc/75/45/28/562754528.db2.gz QMHHPKNTUPGYCX-VKGMDSSZSA-N -1 0 825.961 0.700 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](C)c1ccccc1 ZINC000095538218 562754563 /nfs/dbraw/zinc/75/45/63/562754563.db2.gz NKNVZXDWHZNMMD-YPXROBOASA-N -1 0 752.845 0.309 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC(C)(C)c1ccccc1 ZINC000095538221 562754615 /nfs/dbraw/zinc/75/46/15/562754615.db2.gz WIJNMWSAVOCDLS-ZYNCTLHBSA-N -1 0 766.872 0.483 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H](C)c1ccccc1 ZINC000095538225 562754587 /nfs/dbraw/zinc/75/45/87/562754587.db2.gz NKNVZXDWHZNMMD-PESMZXGFSA-N -1 0 752.845 0.309 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2n[nH]c(=S)n2C)c1 ZINC000095538434 562754783 /nfs/dbraw/zinc/75/47/83/562754783.db2.gz GAWZASKZXBXMMH-YVYWWIFKSA-N -1 0 837.936 0.529 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)COc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)C(=O)[O-] ZINC000095540352 562755659 /nfs/dbraw/zinc/75/56/59/562755659.db2.gz ICYZSZLQLCHSNW-GZRYCKQCSA-N -1 0 755.870 0.540 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+]Cc1ccccc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095540548 562755822 /nfs/dbraw/zinc/75/58/22/562755822.db2.gz FTOSTWVPADVYQP-VKGMDSSZSA-N -1 0 811.934 0.310 1 0 KCAFRM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000095543267 562757171 /nfs/dbraw/zinc/75/71/71/562757171.db2.gz BOSWYVHWZQPZMM-LJWNLINESA-N -1 0 769.878 0.836 1 0 KCAFRM CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)([O-])[O-] ZINC000095544048 562757580 /nfs/dbraw/zinc/75/75/80/562757580.db2.gz KZSGJDBAWAUUMC-UHZLREMTSA-N -1 0 823.841 0.214 1 0 in-vivo KCAFRM CCCCCC(=O)OCC(COC(=O)CCCCC)O[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000095547300 562758677 /nfs/dbraw/zinc/75/86/77/562758677.db2.gz QOPAWJHJZPZKHP-CMWLGVBASA-N -1 0 514.590 0.314 1 0 KCAFRM C/C=C(\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)[O-] ZINC000095548093 562759118 /nfs/dbraw/zinc/75/91/18/562759118.db2.gz ZDZXQQBZZWAJHB-AFAPNTMHSA-N -1 0 821.973 0.608 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095548212 562759161 /nfs/dbraw/zinc/75/91/61/562759161.db2.gz IFIKNQQQCVILSJ-WSLLFAHXSA-N -1 0 820.949 0.163 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095548642 562759366 /nfs/dbraw/zinc/75/93/66/562759366.db2.gz IFIKNQQQCVILSJ-VVKPWJFGSA-N -1 0 820.949 0.163 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000095548656 562759349 /nfs/dbraw/zinc/75/93/49/562759349.db2.gz NZHHGAGNSQUDDV-LXCRQRAFSA-N -1 0 820.023 0.786 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)[O-] ZINC000095548662 562759339 /nfs/dbraw/zinc/75/93/39/562759339.db2.gz UQTMAMJMLIXIBE-QXFJFRFOSA-N -1 0 799.923 0.989 1 0 KCAFRM CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](Cc1cccs1)C(=O)[O-])[C@@H](C)CC ZINC000095548703 562759425 /nfs/dbraw/zinc/75/94/25/562759425.db2.gz AQJCAGTVPQIUMY-ZMNQQCNFSA-N -1 0 766.940 0.380 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21)C(=O)[O-] ZINC000095549155 562759793 /nfs/dbraw/zinc/75/97/93/562759793.db2.gz ZISOEAVJEHQZSO-VUIWUGGPSA-N -1 0 757.886 0.332 1 0 KCAFRM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(COC(=O)Nc4cc(C)n(-c5ccccc5)n4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000095550463 562760216 /nfs/dbraw/zinc/76/02/16/562760216.db2.gz NPWCWAUFINHJET-UDHUSWPFSA-N -1 0 731.666 0.976 1 0 KCAFRM COc1ncc(NC(=O)OCc2cn(-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)cc1C(F)(F)F ZINC000095551011 562760301 /nfs/dbraw/zinc/76/03/01/562760301.db2.gz HUUPSQKAVGPXFW-KRGZURFYSA-N -1 0 750.587 0.904 1 0 KCAFRM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OCC(N)=O)n(-c3ccccc3)n2)CC1 ZINC000095553354 562760898 /nfs/dbraw/zinc/76/08/98/562760898.db2.gz HEUZRBGWVKAZIH-KRWDZBQOSA-N -1 0 530.538 0.000 1 0 KCAFRM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OCC(=O)N3CC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1 ZINC000095553803 562761087 /nfs/dbraw/zinc/76/10/87/562761087.db2.gz FLTCGCFPWANXBR-ZCYQVOJMSA-N -1 0 667.720 0.785 1 0 KCAFRM CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CC[P@@](=O)([O-])[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O ZINC000095553818 562761059 /nfs/dbraw/zinc/76/10/59/562761059.db2.gz INNDWTGRSLTGTP-KEOOTSPTSA-N -1 0 633.683 0.480 1 0 KCAFRM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OCC(=O)N3CC[C@@H](O)C3)n(-c3ccccc3)n2)CC1 ZINC000095554198 562761151 /nfs/dbraw/zinc/76/11/51/562761151.db2.gz NYKNIJKWPCYBKO-RTWAWAEBSA-N -1 0 600.629 0.108 1 0 KCAFRM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OCC(=O)N3CCCC3=O)n(-c3ccccc3)n2)CC1 ZINC000095557265 562762104 /nfs/dbraw/zinc/76/21/04/562762104.db2.gz GEQPDEBYYUQMBL-FQEVSTJZSA-N -1 0 598.613 0.664 1 0 KCAFRM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC)n(-c3ccccc3)n2)CC1 ZINC000095557310 562762078 /nfs/dbraw/zinc/76/20/78/562762078.db2.gz UURXPCDHDPCBPQ-GMAHTHKFSA-N -1 0 641.682 0.252 1 0 KCAFRM CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000095558472 562762455 /nfs/dbraw/zinc/76/24/55/562762455.db2.gz LRVVOOPVEJSPJK-VGGFQOEISA-N -1 0 657.769 0.503 1 0 KCAFRM CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O ZINC000095559688 562762795 /nfs/dbraw/zinc/76/27/95/562762795.db2.gz SHOBIYNCNGIDCF-YDPTYEFTSA-N -1 0 741.802 0.197 1 0 KCAFRM CCCCC[C@@H](CC(=O)N1N=CCC[C@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)[O-] ZINC000095559791 562762882 /nfs/dbraw/zinc/76/28/82/562762882.db2.gz YYIFRWLBTUAIOT-WBCRQVGVSA-N -1 0 663.773 0.207 1 0 KCAFRM CCCCC[C@H](CC(=O)N1N=CCC[C@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)[O-] ZINC000095559792 562762878 /nfs/dbraw/zinc/76/28/78/562762878.db2.gz YYIFRWLBTUAIOT-KAGYXSEVSA-N -1 0 663.773 0.207 1 0 KCAFRM CCCCC[C@@H](CC(=O)N1N=CCC[C@@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)[O-] ZINC000095559793 562762881 /nfs/dbraw/zinc/76/28/81/562762881.db2.gz YYIFRWLBTUAIOT-FSDTYVLISA-N -1 0 663.773 0.207 1 0 KCAFRM CCCCC[C@H](CC(=O)N1N=CCC[C@@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)[O-] ZINC000095559794 562762829 /nfs/dbraw/zinc/76/28/29/562762829.db2.gz YYIFRWLBTUAIOT-PAXOCGFSSA-N -1 0 663.773 0.207 1 0 KCAFRM CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O ZINC000095561628 562763492 /nfs/dbraw/zinc/76/34/92/562763492.db2.gz VCMIKWXFQMUVCQ-CUPIEXAXSA-N -1 0 752.825 0.869 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095561994 562763553 /nfs/dbraw/zinc/76/35/53/562763553.db2.gz MPWUVDWEMNDVHW-ZPLZDBFASA-N -1 0 756.860 0.336 1 0 KCAFRM CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(C[P@@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095561995 562763545 /nfs/dbraw/zinc/76/35/45/562763545.db2.gz CDROYTRIJZNZKJ-FOIMHLRTSA-N -1 0 738.820 0.773 1 0 KCAFRM CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000095562664 562763771 /nfs/dbraw/zinc/76/37/71/562763771.db2.gz KIKORAQGQLBTFQ-UBYBZJPZSA-N -1 0 728.848 0.008 1 0 KCAFRM CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O ZINC000095562793 562763778 /nfs/dbraw/zinc/76/37/78/562763778.db2.gz SHOBIYNCNGIDCF-IHZBLBIESA-N -1 0 741.802 0.197 1 0 KCAFRM CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H]1CCCCNC1=O ZINC000095563671 562764009 /nfs/dbraw/zinc/76/40/09/562764009.db2.gz IWFLVMKSFVNVFK-GGJLSIIISA-N -1 0 809.966 0.381 1 0 KCAFRM CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O ZINC000095563905 562764099 /nfs/dbraw/zinc/76/40/99/562764099.db2.gz RWBJJOCAPDVLKF-YDPTYEFTSA-N -1 0 776.247 0.851 1 0 KCAFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000095565160 562764582 /nfs/dbraw/zinc/76/45/82/562764582.db2.gz BFIQZSLRJQAAJO-NIEVDLRDSA-N -1 0 523.538 0.958 1 0 KCAFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000095565161 562764599 /nfs/dbraw/zinc/76/45/99/562764599.db2.gz BFIQZSLRJQAAJO-ASSKSTGYSA-N -1 0 523.538 0.958 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-] ZINC000095581513 562772214 /nfs/dbraw/zinc/77/22/14/562772214.db2.gz NPQYORAPVDDBMZ-RRKGXFBGSA-N -1 0 667.782 0.736 1 0 KCAFRM CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(C)=O)CSC(=O)[C@H](CCSC)NC1=O ZINC000095588508 562774644 /nfs/dbraw/zinc/77/46/44/562774644.db2.gz FVSSPXRBGMBSJS-CPQUMHSQSA-N -1 0 651.808 0.220 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)[NH3+])C(=O)[O-] ZINC000095589036 562774867 /nfs/dbraw/zinc/77/48/67/562774867.db2.gz VEOREPAZMICVMX-WVDHAAHHSA-N -1 0 503.556 0.117 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-] ZINC000095594447 562776492 /nfs/dbraw/zinc/77/64/92/562776492.db2.gz LNGFVEUFXDACOC-VERUCKTNSA-N -1 0 503.549 0.684 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-] ZINC000095594448 562776484 /nfs/dbraw/zinc/77/64/84/562776484.db2.gz LNGFVEUFXDACOC-FKKBTLCVSA-N -1 0 503.549 0.684 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-] ZINC000095594449 562776471 /nfs/dbraw/zinc/77/64/71/562776471.db2.gz LNGFVEUFXDACOC-JWWIWJDOSA-N -1 0 503.549 0.684 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-] ZINC000095594450 562776472 /nfs/dbraw/zinc/77/64/72/562776472.db2.gz LNGFVEUFXDACOC-HSSOGYSNSA-N -1 0 503.549 0.684 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-] ZINC000095594638 562776529 /nfs/dbraw/zinc/77/65/29/562776529.db2.gz SXLHHGJXSMBQOQ-VERUCKTNSA-N -1 0 503.549 0.684 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-] ZINC000095594639 562776532 /nfs/dbraw/zinc/77/65/32/562776532.db2.gz SXLHHGJXSMBQOQ-FKKBTLCVSA-N -1 0 503.549 0.684 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-] ZINC000095594640 562776533 /nfs/dbraw/zinc/77/65/33/562776533.db2.gz SXLHHGJXSMBQOQ-JWWIWJDOSA-N -1 0 503.549 0.684 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-] ZINC000095594641 562776522 /nfs/dbraw/zinc/77/65/22/562776522.db2.gz SXLHHGJXSMBQOQ-HSSOGYSNSA-N -1 0 503.549 0.684 1 0 KCAFRM Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cnc2c(=O)[nH]1 ZINC000095594671 562776498 /nfs/dbraw/zinc/77/64/98/562776498.db2.gz LPHOYFXPUQWOIM-PMACEKPBSA-N -1 0 597.592 0.046 1 0 KCAFRM O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-])OCc1ccccc1 ZINC000095595010 562776612 /nfs/dbraw/zinc/77/66/12/562776612.db2.gz NHEHESJUSBQBIK-MXBUBSDBSA-N -1 0 519.576 0.741 1 0 KCAFRM O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-])OCc1ccccc1 ZINC000095595011 562776600 /nfs/dbraw/zinc/77/66/00/562776600.db2.gz NHEHESJUSBQBIK-NVJIOZQYSA-N -1 0 519.576 0.741 1 0 KCAFRM O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-])OCc1ccccc1 ZINC000095595012 562776597 /nfs/dbraw/zinc/77/65/97/562776597.db2.gz NHEHESJUSBQBIK-IHFIDZABSA-N -1 0 519.576 0.741 1 0 KCAFRM O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-])OCc1ccccc1 ZINC000095595013 562776636 /nfs/dbraw/zinc/77/66/36/562776636.db2.gz NHEHESJUSBQBIK-QTDGGUCWSA-N -1 0 519.576 0.741 1 0 KCAFRM COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OCCO)n1 ZINC000095595059 562776628 /nfs/dbraw/zinc/77/66/28/562776628.db2.gz MYVLTJLJIWEEKF-UHFFFAOYSA-N -1 0 522.277 0.749 1 0 KCAFRM Cc1cc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(CCC(=O)[O-])[n+]1C[C@@H](O)[C@H](O)[C@@H](O)C(O)O ZINC000095606185 562781956 /nfs/dbraw/zinc/78/19/56/562781956.db2.gz QRTLYICHRLBQAU-GUGTWRMHSA-O -1 0 779.719 0.623 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+]Cc1ccsc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095606306 562782004 /nfs/dbraw/zinc/78/20/04/562782004.db2.gz UJKDPNSTIQREEZ-BFIHGEENSA-N -1 0 817.963 0.371 1 0 KCAFRM C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc5ccccc5)C(=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000095607586 562782857 /nfs/dbraw/zinc/78/28/57/562782857.db2.gz YAMJQKPJPZSIBQ-FBEOCUJZSA-N -1 0 805.930 0.918 1 0 KCAFRM C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc5ccccc5)C(=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@H]2O ZINC000095607587 562782856 /nfs/dbraw/zinc/78/28/56/562782856.db2.gz YAMJQKPJPZSIBQ-RFATZDMHSA-N -1 0 805.930 0.918 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095608030 562783311 /nfs/dbraw/zinc/78/33/11/562783311.db2.gz GIOBFHPDWYAENO-VKGMDSSZSA-N -1 0 811.934 0.310 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(OC(F)(F)F)c1 ZINC000095608096 562783361 /nfs/dbraw/zinc/78/33/61/562783361.db2.gz WOXJXHWLLGQBBZ-WBAQKLHDSA-N -1 0 748.764 0.554 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N(C)CC(=O)[O-] ZINC000095608518 562783577 /nfs/dbraw/zinc/78/35/77/562783577.db2.gz ZYXLFSZMZUDYBO-ITQHYKGMSA-N -1 0 792.891 0.933 1 0 KCAFRM CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N(C)CC(=O)[O-] ZINC000095608519 562783580 /nfs/dbraw/zinc/78/35/80/562783580.db2.gz ZYXLFSZMZUDYBO-XSKYUUSBSA-N -1 0 792.891 0.933 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)[O-] ZINC000095608735 562783656 /nfs/dbraw/zinc/78/36/56/562783656.db2.gz FOCDZTJNLGVNKR-FGFSJTSRSA-N -1 0 778.864 0.591 1 0 KCAFRM CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)[O-] ZINC000095608736 562783657 /nfs/dbraw/zinc/78/36/57/562783657.db2.gz FOCDZTJNLGVNKR-SWGGNGTRSA-N -1 0 778.864 0.591 1 0 KCAFRM CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000095609686 562783948 /nfs/dbraw/zinc/78/39/48/562783948.db2.gz LCGRSLFZYGRZGX-NXPABNOZSA-N -1 0 777.942 0.007 1 0 KCAFRM CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000095609687 562783942 /nfs/dbraw/zinc/78/39/42/562783942.db2.gz LCGRSLFZYGRZGX-ZSGYJWGQSA-N -1 0 777.942 0.007 1 0 KCAFRM CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000095609688 562783928 /nfs/dbraw/zinc/78/39/28/562783928.db2.gz LCGRSLFZYGRZGX-YBYHVSLFSA-N -1 0 777.942 0.007 1 0 KCAFRM CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000095609689 562783924 /nfs/dbraw/zinc/78/39/24/562783924.db2.gz LCGRSLFZYGRZGX-VQKSECAYSA-N -1 0 777.942 0.007 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000095609851 562784018 /nfs/dbraw/zinc/78/40/18/562784018.db2.gz KYHOXCUFGLJBMQ-ATVRVZFISA-N -1 0 756.898 0.275 1 0 KCAFRM CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000095611944 562785155 /nfs/dbraw/zinc/78/51/55/562785155.db2.gz FHOAMLLDDSSXRG-ZTTXAYQISA-N -1 0 822.986 0.663 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@@H](C(=O)OC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095612427 562785473 /nfs/dbraw/zinc/78/54/73/562785473.db2.gz MDZUSCMSYNKTDC-AXPHTHLZSA-N -1 0 751.838 0.428 1 0 KCAFRM CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000095613150 562786128 /nfs/dbraw/zinc/78/61/28/562786128.db2.gz OWFYOLLPJDLKHU-YYGRSCHNSA-N -1 0 800.980 0.140 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095613426 562786325 /nfs/dbraw/zinc/78/63/25/562786325.db2.gz QURSRCCQLIYTAB-GHCAGZQQSA-N -1 0 760.890 0.170 1 0 KCAFRM CCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)CC[P@@](=O)([O-])[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC1=O ZINC000095613453 562786330 /nfs/dbraw/zinc/78/63/30/562786330.db2.gz INNDWTGRSLTGTP-FXEFVXDJSA-N -1 0 633.683 0.480 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000095614306 562786534 /nfs/dbraw/zinc/78/65/34/562786534.db2.gz JXIYRLUFEDRYKF-ADRXLLEOSA-N -1 0 792.891 0.980 1 0 KCAFRM CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000095614307 562786548 /nfs/dbraw/zinc/78/65/48/562786548.db2.gz JXIYRLUFEDRYKF-TUBIAAARSA-N -1 0 792.891 0.980 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)C(=O)[O-] ZINC000095614308 562786545 /nfs/dbraw/zinc/78/65/45/562786545.db2.gz JXIYRLUFEDRYKF-VACOOMFWSA-N -1 0 792.891 0.980 1 0 KCAFRM CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)C(=O)[O-] ZINC000095614309 562786541 /nfs/dbraw/zinc/78/65/41/562786541.db2.gz JXIYRLUFEDRYKF-WHBZVDFXSA-N -1 0 792.891 0.980 1 0 KCAFRM CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095614402 562786577 /nfs/dbraw/zinc/78/65/77/562786577.db2.gz BWQNSMPVLDMOJV-ASDGIDEWSA-N -1 0 604.664 0.378 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1nnn[n-]1 ZINC000095614709 562786831 /nfs/dbraw/zinc/78/68/31/562786831.db2.gz VEVRCEJMTMEQNW-FGFSJTSRSA-N -1 0 802.894 0.220 1 0 KCAFRM CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1nnn[n-]1 ZINC000095614710 562786841 /nfs/dbraw/zinc/78/68/41/562786841.db2.gz VEVRCEJMTMEQNW-SWGGNGTRSA-N -1 0 802.894 0.220 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@H]21)C(=O)[O-] ZINC000095614797 562786891 /nfs/dbraw/zinc/78/68/91/562786891.db2.gz ZISOEAVJEHQZSO-AQPNDCCOSA-N -1 0 757.886 0.332 1 0 KCAFRM Cc1cc(O)cc(C)c1CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)NC[C@@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O ZINC000095615167 562787127 /nfs/dbraw/zinc/78/71/27/562787127.db2.gz XDCADTGFFRTDDH-WNQXLSPZSA-N -1 0 801.898 0.756 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@]1(C)CC)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095615732 562787513 /nfs/dbraw/zinc/78/75/13/562787513.db2.gz MHQAQGNGQPOUAO-JADCPJOBSA-N -1 0 797.303 0.420 1 0 KCAFRM NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O[C@H]3O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1 ZINC000095618878 581098887 /nfs/dbraw/zinc/09/88/87/581098887.db2.gz BMBHPAUFWUKYDR-YRIDSSQKSA-N -1 0 559.475 0.477 1 0 world KCAFRM C/C(=C\CO)CC/C=C(/C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)[O-])[C@@H]3CC[C@](C)(O)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095909370 291644572 /nfs/dbraw/zinc/64/45/72/291644572.db2.gz XLRKOLKRNKXOTP-XSICPPTFSA-N -1 0 542.578 0.121 1 0 biogenic,in-vitro KCAFRM C/C(=C/CC[C@@H](C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)[O-])[C@@H]3CC[C@](C)(O)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095909371 291644574 /nfs/dbraw/zinc/64/45/74/291644574.db2.gz NCHUIUBVZLLXAJ-ANPUVMISSA-N -1 0 544.594 0.201 1 0 biogenic,in-vitro KCAFRM COc1ccc(/C=C/C(=O)O[C@H]2[C@@H](O[C@@H]3OC=C(C(=O)[O-])[C@H]4C[C@H](O)[C@H](C)[C@H]43)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC ZINC000095909410 291671075 /nfs/dbraw/zinc/67/10/75/291671075.db2.gz KVCCHIDBNDFTEZ-SIASSNPPSA-N -1 0 566.556 0.042 1 0 biogenic,in-vitro KCAFRM COc1ccc(/C=C/C(=O)O[C@H]2[C@@H](O[C@@H]3OC=C(C(=O)[O-])[C@H]4C[C@H](O)[C@H](C)[C@H]43)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000095909411 291671077 /nfs/dbraw/zinc/67/10/77/291671077.db2.gz NGGRQHCWDPKXGJ-MXAVNIQKSA-N -1 0 536.530 0.034 1 0 biogenic,in-vitro KCAFRM COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095910094 560059146 /nfs/dbraw/zinc/05/91/46/560059146.db2.gz HMKANFUAEGLJJW-PFKOEMKTSA-N -1 0 504.444 0.629 1 0 biogenic,in-vitro KCAFRM COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1O ZINC000095910771 560058377 /nfs/dbraw/zinc/05/83/77/560058377.db2.gz ABOCRUNJMFWRRX-GOKCNIJYSA-N -1 0 592.506 0.914 1 0 biogenic,in-vitro KCAFRM C[C@]12Oc3cc4c(cc3[C@H]1COc1cc(O[C@H]3O[C@H](COC(=O)CC(=O)[O-])[C@H](O)[C@H](O)[C@H]3O)ccc12)OCO4 ZINC000095919132 560054689 /nfs/dbraw/zinc/05/46/89/560054689.db2.gz PKZXSEKWSDRAEF-WNGAGHMZSA-N -1 0 546.481 0.403 1 0 biogenic,in-vitro KCAFRM COc1cc(=O)c2c(O)c(-c3cc(OC)c(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3)coc-2c1 ZINC000095919338 560054506 /nfs/dbraw/zinc/05/45/06/560054506.db2.gz MMPUBKJEHCUWON-VPMVORNJSA-N -1 0 506.460 0.370 1 0 biogenic,in-vitro KCAFRM COc1cc(=O)c2c([O-])c(O[C@H]3O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(OC)c3)oc-2c1 ZINC000095919379 560054576 /nfs/dbraw/zinc/05/45/76/560054576.db2.gz WKUPABLMUDSFFT-FMGXUEPESA-N -1 0 534.470 0.638 1 0 biogenic,in-vitro KCAFRM C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000096226010 562792769 /nfs/dbraw/zinc/79/27/69/562792769.db2.gz RIJFQNLRLPVBNV-RDBRXFRASA-N -1 0 793.878 0.480 1 0 KCAFRM CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C1/CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)COP(=O)([O-])[O-] ZINC000096273548 562794566 /nfs/dbraw/zinc/79/45/66/562794566.db2.gz PIHUBYDDBLUDDL-KFBVOWOKSA-N -1 0 756.798 0.015 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[n-]1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000096904188 562798127 /nfs/dbraw/zinc/79/81/27/562798127.db2.gz VAMMLEKHQBXQFC-POTHZZIJSA-N -1 0 643.790 0.174 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[n-]1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000096904189 562798165 /nfs/dbraw/zinc/79/81/65/562798165.db2.gz VAMMLEKHQBXQFC-SSARXRJASA-N -1 0 643.790 0.174 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nnn[n-]1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000096904190 562798145 /nfs/dbraw/zinc/79/81/45/562798145.db2.gz LMWGIOSTWRBPBD-PWCZDANBSA-N -1 0 657.817 0.564 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@]1(C)CC)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000096904352 562798301 /nfs/dbraw/zinc/79/83/01/562798301.db2.gz MHQAQGNGQPOUAO-MFSCQBLASA-N -1 0 797.303 0.420 1 0 KCAFRM CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)[C@@H](C)O ZINC000096904587 562798402 /nfs/dbraw/zinc/79/84/02/562798402.db2.gz NAKNMTJJLVXSNX-OECLVYRPSA-N -1 0 679.856 0.923 1 0 KCAFRM CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O ZINC000096904660 562798414 /nfs/dbraw/zinc/79/84/14/562798414.db2.gz ROUAKXRZOZSRIH-STBKEEHMSA-N -1 0 692.855 0.416 1 0 KCAFRM CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O)[C@@H](C)O ZINC000096904661 562798422 /nfs/dbraw/zinc/79/84/22/562798422.db2.gz SQZHOYYHYFBEBT-OTLUFUGZSA-N -1 0 736.908 0.182 1 0 KCAFRM O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COc3ccc4ccc(=O)oc4c3)CS(=O)(=O)[C@H]12 ZINC000096910825 562800079 /nfs/dbraw/zinc/80/00/79/562800079.db2.gz NCZBWTPNGJYLOC-ZJSXRUAMSA-N -1 0 524.507 0.835 1 0 KCAFRM O=C([O-])[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)NCc1cn(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1 ZINC000096917543 562801289 /nfs/dbraw/zinc/80/12/89/562801289.db2.gz YBIXEZTVYDJCAM-ACRUOGEOSA-N -1 0 589.656 0.094 1 0 KCAFRM O=C([O-])[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)NCc1cn(-c2ccc(Br)cc2)nn1 ZINC000096917551 562801297 /nfs/dbraw/zinc/80/12/97/562801297.db2.gz QSWAGHDMTNRGGR-JYJNAYRXSA-N -1 0 521.353 0.682 1 0 KCAFRM CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000096917563 562801307 /nfs/dbraw/zinc/80/13/07/562801307.db2.gz GDRDYWSIEDJVRY-GJCUDGATSA-N -1 0 541.671 0.108 1 0 KCAFRM COc1cc(=O)oc(/C=C/c2ccc(O[C@@H]3O[C@H](COC(=O)C[C@](C)(O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)c1 ZINC000096938172 562804419 /nfs/dbraw/zinc/80/44/19/562804419.db2.gz JFTNCEWSRGOGOR-IPXYIVFXSA-N -1 0 550.513 0.164 1 0 KCAFRM COc1cc(=O)oc(/C=C/c2ccc(O[C@@H]3O[C@H](COC(=O)C[C@@](C)(O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)c1 ZINC000096938173 562804435 /nfs/dbraw/zinc/80/44/35/562804435.db2.gz JFTNCEWSRGOGOR-CVEIAGSCSA-N -1 0 550.513 0.164 1 0 KCAFRM COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C3=CC(=O)[N-]S3(=O)=O)cc2)C(N)=O)cc1 ZINC000098082172 562805199 /nfs/dbraw/zinc/80/51/99/562805199.db2.gz ANBPEVVSPVUASS-DQEYMECFSA-N -1 0 590.658 0.979 1 0 KCAFRM NC(=O)[C@H](Cc1ccc(C2=CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1 ZINC000098082173 562805201 /nfs/dbraw/zinc/80/52/01/562805201.db2.gz HWHNOQXTKUBQGE-ZEQRLZLVSA-N -1 0 576.631 0.676 1 0 KCAFRM NC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1 ZINC000098083822 562805521 /nfs/dbraw/zinc/80/55/21/562805521.db2.gz NTTHNHWZEYYELF-SDHOMARFSA-N -1 0 578.647 0.766 1 0 KCAFRM NC(=O)[C@H](Cc1ccc([C@H]2CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1 ZINC000098083823 562805504 /nfs/dbraw/zinc/80/55/04/562805504.db2.gz NTTHNHWZEYYELF-CCDWMCETSA-N -1 0 578.647 0.766 1 0 KCAFRM NC(=O)[C@H](Cc1ccc(C2=CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1 ZINC000098084348 562805691 /nfs/dbraw/zinc/80/56/91/562805691.db2.gz JZINOMQSKFFHFP-ZEQRLZLVSA-N -1 0 560.632 0.970 1 0 KCAFRM COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2O)cc1 ZINC000100773931 571818919 /nfs/dbraw/zinc/81/89/19/571818919.db2.gz VRCBYTZZZFFKEN-NKPUZQDRSA-N -1 0 532.454 0.379 1 0 endogenous,in-man KCAFRM COc1ccc(-c2coc3cc(O[C@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2O)cc1 ZINC000100773936 571818874 /nfs/dbraw/zinc/81/88/74/571818874.db2.gz VRCBYTZZZFFKEN-GCDAFWFQSA-N -1 0 532.454 0.379 1 0 endogenous,in-man KCAFRM CC(C)CCn1c2ncccc2c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCC(N)=O)ccc3N2)c1=O ZINC000101048723 562808914 /nfs/dbraw/zinc/80/89/14/562808914.db2.gz IWMWHFGGLUPUNE-UHFFFAOYSA-N -1 0 577.645 0.831 1 0 KCAFRM CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCO)ccc3N2)c([O-])c2cccnc21 ZINC000101054349 562808945 /nfs/dbraw/zinc/80/89/45/562808945.db2.gz UIFHQRLLFNLGKS-UHFFFAOYSA-N -1 0 550.619 0.948 1 0 KCAFRM CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cccnc3n(NC3CCC3)c1=O)N2 ZINC000101099390 562809206 /nfs/dbraw/zinc/80/92/06/562809206.db2.gz GUNDGNODWGMCCZ-UHFFFAOYSA-N -1 0 519.565 0.635 1 0 KCAFRM NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cccnc3n(NC3CCC3)c1=O)N2 ZINC000101431284 562810681 /nfs/dbraw/zinc/81/06/81/562810681.db2.gz OKSFCYCJEORCOJ-UHFFFAOYSA-N -1 0 505.538 0.375 1 0 KCAFRM COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)c1c[nH]c2ccccc21 ZINC000101482045 562810992 /nfs/dbraw/zinc/81/09/92/562810992.db2.gz YVQVSOLFXPEAIO-WTBGCVQCSA-N -1 0 512.387 0.072 1 0 KCAFRM CCCCn1c([O-])c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn2c1=O ZINC000101694967 562811800 /nfs/dbraw/zinc/81/18/00/562811800.db2.gz QGLGYCAGCWLESZ-LJQANCHMSA-N -1 0 520.612 0.636 1 0 KCAFRM CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000103271932 562823048 /nfs/dbraw/zinc/82/30/48/562823048.db2.gz WQSSBBCNZULATI-WIGBTLJFSA-N -1 0 632.759 0.135 1 0 KCAFRM COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@]5(C=c6cc[nH]c6=CO5)[C@H](O)[C@H]4O)ccc3c2=O)cc1 ZINC000103526930 291670646 /nfs/dbraw/zinc/67/06/46/291670646.db2.gz ORSVIVYLSOWKHN-ZVXUPVLPSA-N -1 0 532.481 0.480 1 0 biogenic,in-vitro KCAFRM COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 ZINC000104871269 571843032 /nfs/dbraw/zinc/84/30/32/571843032.db2.gz RDTAGQKYPGLCBK-XJTSNBOBSA-N -1 0 516.455 0.673 1 0 endogenous,in-man KCAFRM COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 ZINC000104871274 571843187 /nfs/dbraw/zinc/84/31/87/571843187.db2.gz RDTAGQKYPGLCBK-QTRACRKZSA-N -1 0 516.455 0.673 1 0 endogenous,in-man KCAFRM CSc1nc2c(c(O)c(C)c(=O)n2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000105500683 562825332 /nfs/dbraw/zinc/82/53/32/562825332.db2.gz HYDFXZKWNJBCRQ-NPDIWCPTSA-N -1 0 583.572 0.087 1 0 KCAFRM Nc1nc(SCCC/C=C/I)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O ZINC000105507923 562825340 /nfs/dbraw/zinc/82/53/40/562825340.db2.gz CSFPGMHPGZJJPP-TXRRERFSSA-N -1 0 573.306 0.958 1 0 KCAFRM Nc1nc(SCCNC(=O)CCc2ccc(O)c(I)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000105507951 562825320 /nfs/dbraw/zinc/82/53/20/562825320.db2.gz HMDUDYOOQWFSCQ-IULIOSHDSA-N -1 0 616.438 0.171 1 0 KCAFRM Nc1nc(SCCNC(=O)CCc2ccc(O)c(I)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000105507957 562825327 /nfs/dbraw/zinc/82/53/27/562825327.db2.gz HMDUDYOOQWFSCQ-AEVYOOLXSA-N -1 0 616.438 0.171 1 0 KCAFRM CS[C@@H](Cc1ccc(OCc2nc3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3n2C)cc1)C(N)=O ZINC000136593695 562831218 /nfs/dbraw/zinc/83/12/18/562831218.db2.gz XIJFKAARBURGKF-RFZLSIKESA-N -1 0 547.586 0.183 1 0 KCAFRM CS[C@H](Cc1ccc(OCc2nc3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3n2C)cc1)C(N)=O ZINC000136593729 562831213 /nfs/dbraw/zinc/83/12/13/562831213.db2.gz XIJFKAARBURGKF-WQEHDFBWSA-N -1 0 547.586 0.183 1 0 KCAFRM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000137261926 562831404 /nfs/dbraw/zinc/83/14/04/562831404.db2.gz BMRNXCFZSGIXHL-XWGVYQGASA-N -1 0 612.709 0.026 1 0 KCAFRM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)C[C@H]1O ZINC000137650107 562831501 /nfs/dbraw/zinc/83/15/01/562831501.db2.gz URPKEYXONVTBBA-FZKCQIBNSA-N -1 0 548.283 0.438 1 0 KCAFRM COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O ZINC000137650254 562831512 /nfs/dbraw/zinc/83/15/12/562831512.db2.gz DPSXXNUNWHUVDI-MHORFTMASA-N -1 0 526.414 0.296 1 0 KCAFRM COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)C[C@H]1O ZINC000137650420 562831517 /nfs/dbraw/zinc/83/15/17/562831517.db2.gz WYDFMTIICROOBI-MHORFTMASA-N -1 0 587.320 0.920 1 0 KCAFRM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1O ZINC000137650566 562831499 /nfs/dbraw/zinc/83/14/99/562831499.db2.gz GVBRVIKSOFNBJJ-FZKCQIBNSA-N -1 0 595.283 0.281 1 0 KCAFRM CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000138663736 562832116 /nfs/dbraw/zinc/83/21/16/562832116.db2.gz VKWWONDOCUPZRG-IYARXBQZSA-N -1 0 598.701 0.735 1 0 KCAFRM NC(=[NH2+])c1ccc(OCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000138914799 562832244 /nfs/dbraw/zinc/83/22/44/562832244.db2.gz NRWOARXNGLTTHY-VQTJNVASSA-N -1 0 514.535 0.997 1 0 KCAFRM CNc1ccc(C(=O)Oc2cc(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000138974752 562832305 /nfs/dbraw/zinc/83/23/05/562832305.db2.gz MPGIQGIKQJEMTF-GJZGRUSLSA-N -1 0 622.569 0.734 1 0 KCAFRM CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000140968793 562833408 /nfs/dbraw/zinc/83/34/08/562833408.db2.gz VKWWONDOCUPZRG-CDYVLBDQSA-N -1 0 598.701 0.735 1 0 KCAFRM CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000140968996 562833430 /nfs/dbraw/zinc/83/34/30/562833430.db2.gz VKWWONDOCUPZRG-COPJJLTNSA-N -1 0 598.701 0.735 1 0 KCAFRM C[C@@H]1CN2c3c(nc4c(C(=O)N5CC(F)(F)C5)noc4c3Cl)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000142171430 562833953 /nfs/dbraw/zinc/83/39/53/562833953.db2.gz OCGOAPWJEUZIKE-VGZKNDNBSA-N -1 0 524.868 0.858 1 0 KCAFRM C[C@@H]1CN2c3c(cc4c(C(=O)N5CC(F)(F)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000142221058 562834020 /nfs/dbraw/zinc/83/40/20/562834020.db2.gz MZMZOPRUDJUCTH-YNEJBJPTSA-N -1 0 507.425 0.949 1 0 KCAFRM COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(CO)n1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000142627542 562834266 /nfs/dbraw/zinc/83/42/66/562834266.db2.gz HYNPRXQATWYSER-MVTLKLODSA-N -1 0 570.551 0.050 1 0 KCAFRM COc1ccc(S(=O)(=O)NCCO)c(Nc2nc3ccccc3nc2[N-]S(=O)(=O)CCCS(C)(=O)=O)c1 ZINC000148660602 562841637 /nfs/dbraw/zinc/84/16/37/562841637.db2.gz VJPKEZPVOWZUBZ-UHFFFAOYSA-N -1 0 573.675 0.829 1 0 KCAFRM COCCNC(=O)c1c([O-])c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCN(C)CC2)c1=O ZINC000149010990 562842090 /nfs/dbraw/zinc/84/20/90/562842090.db2.gz KVDQIQQSORQTEK-UHFFFAOYSA-N -1 0 511.554 0.982 1 0 KCAFRM COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCC3)[C@@H]21 ZINC000150354853 565203211 /nfs/dbraw/zinc/20/32/11/565203211.db2.gz HPVLBIOZXGZGJE-VXNIJRMBSA-N -1 0 670.668 0.971 1 0 biogenic,in-vitro KCAFRM CCNC(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NS(=O)(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150522297 562843509 /nfs/dbraw/zinc/84/35/09/562843509.db2.gz JSHJDJSZOFESCN-FXDWKFNTSA-N -1 0 855.144 0.087 1 0 KCAFRM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)[O-])c(C)c1 ZINC000150540607 562844191 /nfs/dbraw/zinc/84/41/91/562844191.db2.gz KVWSUPBEKULILJ-OBFLODNTSA-N -1 0 669.761 0.923 1 0 KCAFRM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)[O-])c(C)c1 ZINC000150543546 562844302 /nfs/dbraw/zinc/84/43/02/562844302.db2.gz KVWSUPBEKULILJ-RUANNXQISA-N -1 0 669.761 0.923 1 0 KCAFRM COC[C@@H]1NC(=O)[C@@H]2CCC=NN2C(=O)[C@H](C(C)(C)C)OC(=O)[C@@H](C2(C)CC2)NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)c(Cl)c4N[C@H]3N2C(=O)[C@@H]([C@@H](O)CC(=O)[O-])NC1=O ZINC000150550454 562844578 /nfs/dbraw/zinc/84/45/78/562844578.db2.gz IURQCOHKGOZHQD-DGKNJCPKSA-N -1 0 852.726 0.218 1 0 KCAFRM COC[C@@H]1NC(=O)[C@@H]2CCC=NN2C(=O)[C@H](C(C)(C)C)OC(=O)[C@@H](C2(C)CC2)NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)c(Cl)c4N[C@H]3N2C(=O)[C@@H]([C@H](O)CC(=O)[O-])NC1=O ZINC000150591935 562846295 /nfs/dbraw/zinc/84/62/95/562846295.db2.gz IURQCOHKGOZHQD-QLXFUGDFSA-N -1 0 852.726 0.218 1 0 KCAFRM CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@H](C(=O)NCCCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](OS(=O)(=O)[O-])C[C@@H]21 ZINC000150596005 562846636 /nfs/dbraw/zinc/84/66/36/562846636.db2.gz QINSXEZKRIOXRD-JDAMQYKPSA-N -1 0 689.232 0.817 1 0 KCAFRM COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1O ZINC000161630706 562849173 /nfs/dbraw/zinc/84/91/73/562849173.db2.gz NZQNXOYKXRFYCG-MHORFTMASA-N -1 0 634.320 0.762 1 0 KCAFRM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CC[C@H](O)C3)nc(-c3ccccc3)n2)CC1 ZINC000167755061 562851081 /nfs/dbraw/zinc/85/10/81/562851081.db2.gz MESSLZABXZJSOJ-PMACEKPBSA-N -1 0 554.604 0.979 1 0 KCAFRM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CC[C@@H](O)C3)nc(-c3ccccc3)n2)CC1 ZINC000167755303 562851085 /nfs/dbraw/zinc/85/10/85/562851085.db2.gz MESSLZABXZJSOJ-UXHICEINSA-N -1 0 554.604 0.979 1 0 KCAFRM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(NCCO)nc(-c3ccccc3)n2)CC1 ZINC000168018438 562851209 /nfs/dbraw/zinc/85/12/09/562851209.db2.gz ZPZVGQUXGBBRKI-SFHVURJKSA-N -1 0 528.566 0.812 1 0 KCAFRM CC(=O)O[C@@H](CC(=O)[O-])[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1[C@@H](O)C[C@@]1(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@@]321 ZINC000169309569 562854361 /nfs/dbraw/zinc/85/43/61/562854361.db2.gz PSRRBQNQNUSXQW-MMCJKASBSA-N -1 0 580.583 0.017 1 0 KCAFRM CC(=O)O[C@@H](CC(=O)[O-])[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1[C@@H](O)C[C@@]1(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@@]321 ZINC000169309570 562854348 /nfs/dbraw/zinc/85/43/48/562854348.db2.gz PSRRBQNQNUSXQW-MUIMHKEUSA-N -1 0 580.583 0.017 1 0 KCAFRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C[S@@](=O)CC(F)(F)F)[C@H]3SC2)s1 ZINC000169314423 562855722 /nfs/dbraw/zinc/85/57/22/562855722.db2.gz TXHCOFOHKLXVBM-VSVHPYCYSA-N -1 0 516.570 0.988 1 0 KCAFRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C[S@](=O)CC(F)(F)F)[C@H]3SC2)s1 ZINC000169314426 562855729 /nfs/dbraw/zinc/85/57/29/562855729.db2.gz TXHCOFOHKLXVBM-TWAKSOOUSA-N -1 0 516.570 0.988 1 0 KCAFRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]3SC2)s1 ZINC000169314427 562855721 /nfs/dbraw/zinc/85/57/21/562855721.db2.gz RGHLRIOIFSEFOP-BXKDBHETSA-N -1 0 532.569 0.654 1 0 KCAFRM CN(C)S(=O)(=O)c1ccc(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2)cc1 ZINC000169319001 562856142 /nfs/dbraw/zinc/85/61/42/562856142.db2.gz JNAMFRDUMIHUIX-DNVFCKCGSA-N -1 0 530.628 0.918 1 0 KCAFRM CCOC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-])C(=O)OCC ZINC000169319810 562856299 /nfs/dbraw/zinc/85/62/99/562856299.db2.gz OVVJCQUFKSJMRF-PMACEKPBSA-N -1 0 639.670 0.575 1 0 KCAFRM CCOC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCC ZINC000169319813 562856314 /nfs/dbraw/zinc/85/63/14/562856314.db2.gz MULWYCMJXAKSFI-PMACEKPBSA-N -1 0 639.670 0.575 1 0 KCAFRM Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2OC(=O)c2ccc(C(=O)c3ccccc3)cc2)c(=O)[nH]1 ZINC000169319954 562856330 /nfs/dbraw/zinc/85/63/30/562856330.db2.gz PTAGLWCPFOFZOP-FBLYDNEXSA-N -1 0 553.424 0.650 1 0 KCAFRM Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2OC(=O)c2ccc(C(=O)c3ccccc3)cc2)c(=O)[nH]1 ZINC000169319956 562856345 /nfs/dbraw/zinc/85/63/45/562856345.db2.gz PTAGLWCPFOFZOP-YNKYUYGSSA-N -1 0 553.424 0.650 1 0 KCAFRM CC(C)C[C@H](NC(=O)NCCCCO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000169321281 562856608 /nfs/dbraw/zinc/85/66/08/562856608.db2.gz RXMRPUZHBYBSMB-QKUYTOGTSA-N -1 0 751.882 0.364 1 0 KCAFRM CC(C)C[C@H](NC(=O)OCCCO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000169321286 562856596 /nfs/dbraw/zinc/85/65/96/562856596.db2.gz XSCLRMSWMNSIHU-IIZANFQQSA-N -1 0 738.839 0.401 1 0 KCAFRM Cn1cc(CCC(=O)N[C@@H](Cc2ccc(OP(=O)([O-])[O-])cc2)C(=O)NC2(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC2)c2ccccc21 ZINC000169325464 562857625 /nfs/dbraw/zinc/85/76/25/562857625.db2.gz GNIFPTBFBDETJB-DQEYMECFSA-N -1 0 684.687 0.975 1 0 KCAFRM NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)OCc2ccccc2)CCCCC1)C(N)=O ZINC000169327620 562858120 /nfs/dbraw/zinc/85/81/20/562858120.db2.gz AKGKDZZCIULLSM-VXKWHMMOSA-N -1 0 633.595 0.660 1 0 KCAFRM NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)CCc2ccccc2)CCCCC1)C(N)=O ZINC000169327622 562858124 /nfs/dbraw/zinc/85/81/24/562858124.db2.gz QDWSLRMEABQNSL-GOTSBHOMSA-N -1 0 631.623 0.483 1 0 KCAFRM Cn1cc(C(=O)NCCC2CCN(S(=O)(=O)N=C([O-])NC34CC5CC(CC(C5)C3)C4)CC2)c(=O)n(C)c1=O ZINC000169328060 562858246 /nfs/dbraw/zinc/85/82/46/562858246.db2.gz IAZHCNJNDMMBNK-UHFFFAOYSA-N -1 0 550.682 0.429 1 0 KCAFRM CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000169329889 562858564 /nfs/dbraw/zinc/85/85/64/562858564.db2.gz BJBFASHBXRYVQT-OEYYQIPYSA-N -1 0 596.685 0.441 1 0 KCAFRM NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1cccc2ccccc21 ZINC000169330895 562858762 /nfs/dbraw/zinc/85/87/62/562858762.db2.gz IHJIEFSMRSKWMA-CQJMVLFOSA-N -1 0 633.706 0.749 1 0 KCAFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000169335436 562859633 /nfs/dbraw/zinc/85/96/33/562859633.db2.gz KDPAPJHGWBUEPW-ASSKSTGYSA-N -1 0 523.538 0.958 1 0 KCAFRM CCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12 ZINC000169342148 562860951 /nfs/dbraw/zinc/86/09/51/562860951.db2.gz HDCOVTAUXHLSJI-IUODEOHRSA-N -1 0 506.653 0.892 1 0 KCAFRM COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O ZINC000195505809 562872063 /nfs/dbraw/zinc/87/20/63/562872063.db2.gz WYDFMTIICROOBI-XLAORIBOSA-N -1 0 587.320 0.920 1 0 KCAFRM CN(C)C(=O)Cn1c(=O)c(C(=O)NCCN2CCOCC2)c([O-])c2ncc(Cc3ccc(F)cc3)cc21 ZINC000200812859 562873419 /nfs/dbraw/zinc/87/34/19/562873419.db2.gz VOJYATSRMMPZPE-UHFFFAOYSA-N -1 0 511.554 0.982 1 0 KCAFRM O=C([O-])c1cccc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)c1 ZINC000200840990 562873417 /nfs/dbraw/zinc/87/34/17/562873417.db2.gz ALWSLTBGKQGBSS-HDXRJONQSA-N -1 0 542.566 0.568 1 0 KCAFRM O=C([O-])c1cccc(S(=O)(=O)NC[C@H]2O[C@@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)c1 ZINC000200841025 562873439 /nfs/dbraw/zinc/87/34/39/562873439.db2.gz ALWSLTBGKQGBSS-QSZPGENFSA-N -1 0 542.566 0.568 1 0 KCAFRM Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)[O-])[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000238772917 562881212 /nfs/dbraw/zinc/88/12/12/562881212.db2.gz SXIGRTDBQWZBAD-UCYNWUAGSA-N -1 0 578.523 0.264 1 0 KCAFRM Cc1cn([C@@H]2C=C[C@H](COP(=O)([O-])OC[C@H]3C=C[C@@H](n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O ZINC000253679996 562882820 /nfs/dbraw/zinc/88/28/20/562882820.db2.gz AFTUVCJBTTYRAU-WCVJEAGWSA-N -1 0 510.396 0.569 1 0 KCAFRM CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)[O-])NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O ZINC000299823449 562882902 /nfs/dbraw/zinc/88/29/02/562882902.db2.gz DRLMPIHCCUWIRH-FFUPDSBSSA-N -1 0 516.595 0.765 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)[O-] ZINC000299828196 562884384 /nfs/dbraw/zinc/88/43/84/562884384.db2.gz STBPMVIZSUHXME-NTPKDUSHSA-N -1 0 811.934 0.106 1 0 KCAFRM CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C ZINC000299832507 562885827 /nfs/dbraw/zinc/88/58/27/562885827.db2.gz HUOUXPWOUNLCOX-IWIWXMQLSA-N -1 0 657.850 0.831 1 0 KCAFRM CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299832978 562886032 /nfs/dbraw/zinc/88/60/32/562886032.db2.gz UURTZOPSLZMPIR-HPMAGDRPSA-N -1 0 738.887 0.841 1 0 KCAFRM CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C ZINC000299833212 562886097 /nfs/dbraw/zinc/88/60/97/562886097.db2.gz MANPMNTVYKVAEV-DZBYZWQYSA-N -1 0 677.840 0.638 1 0 KCAFRM CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)[O-])NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O ZINC000299838797 562887944 /nfs/dbraw/zinc/88/79/44/562887944.db2.gz RCRSEKSQGVVJRH-VPTAFFCTSA-N -1 0 518.611 0.989 1 0 KCAFRM Nc1nc(CC(=O)Nc2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)cs1 ZINC000299853252 562891125 /nfs/dbraw/zinc/89/11/25/562891125.db2.gz IJLOKJZIHTWZDZ-FBZAMZGSSA-N -1 0 616.649 0.513 1 0 KCAFRM Nc1nc(CC(=O)Nc2ccc(CCN(CC(=O)c3ccccc3)C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)cs1 ZINC000299853417 562891167 /nfs/dbraw/zinc/89/11/67/562891167.db2.gz KGQGNAYBJXXZGU-AMWBNRJOSA-N -1 0 614.633 0.663 1 0 KCAFRM Nc1nc(CC(=O)Nc2ccc(CCN(C[C@H](O)c3ccccc3)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)cs1 ZINC000299853769 562891226 /nfs/dbraw/zinc/89/12/26/562891226.db2.gz PPZPAYKGJINYBZ-FBZAMZGSSA-N -1 0 588.639 0.308 1 0 KCAFRM O=C(CCNC(=O)N1CCn2cc(C3=C(c4cnc5ccccn54)C(=O)NC3=O)c3cc(F)cc(c32)C1)NCCS(=O)(=O)[O-] ZINC000299853776 562891214 /nfs/dbraw/zinc/89/12/14/562891214.db2.gz PWNCJTMVAGBYLC-UHFFFAOYSA-N -1 0 623.623 0.915 1 0 KCAFRM Cc1c(O)c(C(C)(C)CO)cc(CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c1Cc1ncc[nH]1 ZINC000299854094 562891276 /nfs/dbraw/zinc/89/12/76/562891276.db2.gz UBXLLIIPKPGQMZ-OALUTQOASA-N -1 0 579.676 0.395 1 0 KCAFRM N=C1N[C@@](c2ccncc2)(c2cccc(-c3cn(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cn3)c2)c2cccc(F)c21 ZINC000299854202 562891307 /nfs/dbraw/zinc/89/13/07/562891307.db2.gz VZBJIGBBIWAXSP-MIABJUDESA-N -1 0 561.526 0.416 1 0 KCAFRM N=C1N[C@](c2ccncc2)(c2cccc(-c3cn(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cn3)c2)c2cccc(F)c21 ZINC000299854203 562891320 /nfs/dbraw/zinc/89/13/20/562891320.db2.gz VZBJIGBBIWAXSP-NBYJONQWSA-N -1 0 561.526 0.416 1 0 KCAFRM COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)N([C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)C4=O)cc3)n(C)c2c1 ZINC000299854208 562891334 /nfs/dbraw/zinc/89/13/34/562891334.db2.gz WASSWJLBZXXADR-ANUWOGMRSA-N -1 0 573.580 0.660 1 0 KCAFRM COc1ccc2nc(COc3ccc(C[C@H]4SC(=O)N([C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)C4=O)cc3)n(C)c2c1 ZINC000299854209 562891304 /nfs/dbraw/zinc/89/13/04/562891304.db2.gz WASSWJLBZXXADR-XYJUKOTESA-N -1 0 573.580 0.660 1 0 KCAFRM Cc1cc(CC(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1 ZINC000299854403 562891375 /nfs/dbraw/zinc/89/13/75/562891375.db2.gz YDIYLJDCRKRZMZ-ROUUACIJSA-N -1 0 581.047 0.898 1 0 KCAFRM Cc1cc2c(s1)N(O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1N=C2N1CCN(C)CC1 ZINC000299854407 562891366 /nfs/dbraw/zinc/89/13/66/562891366.db2.gz YFKYIRHIYFAJLP-XYLMYFKBSA-N -1 0 504.565 0.658 1 0 KCAFRM Cc1cc2c(s1)N(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1N=C2N1CCN(C)CC1 ZINC000299854408 562891337 /nfs/dbraw/zinc/89/13/37/562891337.db2.gz YFKYIRHIYFAJLP-ZFXLNCEJSA-N -1 0 504.565 0.658 1 0 KCAFRM Cn1c(COc2ccc(C[C@H]3SC(=O)N([C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)C3=O)cc2)nc2ccc(O)cc21 ZINC000299854438 562891351 /nfs/dbraw/zinc/89/13/51/562891351.db2.gz YYZDNTNEFQUACB-FZOTZAJGSA-N -1 0 559.553 0.357 1 0 KCAFRM Cn1c(COc2ccc(C[C@@H]3SC(=O)N([C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)C3=O)cc2)nc2ccc(O)cc21 ZINC000299854439 562891356 /nfs/dbraw/zinc/89/13/56/562891356.db2.gz YYZDNTNEFQUACB-NBLFJFHISA-N -1 0 559.553 0.357 1 0 KCAFRM NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1 ZINC000299854499 562891352 /nfs/dbraw/zinc/89/13/52/562891352.db2.gz ZSTBSABHKHAHNU-KSSXRGRSSA-N -1 0 587.485 0.255 1 0 KCAFRM CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000299854961 562891519 /nfs/dbraw/zinc/89/15/19/562891519.db2.gz AQWLKCOZOQJJQP-WAYILSJASA-N -1 0 542.589 0.473 1 0 KCAFRM Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)[O-])[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000299868979 562895240 /nfs/dbraw/zinc/89/52/40/562895240.db2.gz SXIGRTDBQWZBAD-ADKXJGLPSA-N -1 0 578.523 0.264 1 0 KCAFRM Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)[O-])[C@@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000299868980 562895256 /nfs/dbraw/zinc/89/52/56/562895256.db2.gz SXIGRTDBQWZBAD-FRFXUGHQSA-N -1 0 578.523 0.264 1 0 KCAFRM Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)[O-])[C@@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000299868981 562895253 /nfs/dbraw/zinc/89/52/53/562895253.db2.gz SXIGRTDBQWZBAD-MYXOXEOBSA-N -1 0 578.523 0.264 1 0 KCAFRM COc1cc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)ccc1O ZINC000299871084 562895649 /nfs/dbraw/zinc/89/56/49/562895649.db2.gz XRQYFRAUVNEKLC-GOZZSVHWSA-N -1 0 532.454 0.379 1 0 KCAFRM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](N=c3ccn(COCC(F)(F)F)cc3)[C@H]2SC1 ZINC000377578551 562895897 /nfs/dbraw/zinc/89/58/97/562895897.db2.gz XGJXPPNOCXVDRN-IUODEOHRSA-N -1 0 517.515 0.863 1 0 KCAFRM Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1F ZINC000473089069 562897393 /nfs/dbraw/zinc/89/73/93/562897393.db2.gz KGLXBMGFSAPTQQ-RSZAZKGPSA-O -1 0 544.545 0.061 1 0 KCAFRM O=C([N-]S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c2nc(-c2ccccc2)nc3NC2CC2)[C@H](O)[C@@H]1O)c1ccccc1O ZINC000473090334 562897531 /nfs/dbraw/zinc/89/75/31/562897531.db2.gz OKYMYZYKOXLATD-NWOYTWEOSA-O -1 0 582.619 0.076 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)CC)C(=O)[O-] ZINC000473090376 562897524 /nfs/dbraw/zinc/89/75/24/562897524.db2.gz OOQLTRRICPBYAD-UAIMJAIFSA-N -1 0 689.832 0.956 1 0 KCAFRM O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O ZINC000473091695 562897697 /nfs/dbraw/zinc/89/76/97/562897697.db2.gz ZHXRWFOBROFZAC-BLOQLZJQSA-N -1 0 532.454 0.229 1 0 KCAFRM O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O ZINC000473091730 562897691 /nfs/dbraw/zinc/89/76/91/562897691.db2.gz ZHXRWFOBROFZAC-FANIBNSBSA-N -1 0 532.454 0.229 1 0 KCAFRM O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O ZINC000473091737 562897701 /nfs/dbraw/zinc/89/77/01/562897701.db2.gz ZHXRWFOBROFZAC-URYXDQLBSA-N -1 0 532.454 0.229 1 0 KCAFRM Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1F ZINC000473099134 562897978 /nfs/dbraw/zinc/89/79/78/562897978.db2.gz GIHSJUXIOPUAIG-RSZAZKGPSA-N -1 0 543.537 0.642 1 0 KCAFRM O=C([N-]S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c2nc(-c2ccccc2)nc3NC2CC2)[C@H](O)[C@@H]1O)c1ccccc1O ZINC000473109454 562898485 /nfs/dbraw/zinc/89/84/85/562898485.db2.gz RRWULZXWGDDLCV-NWOYTWEOSA-N -1 0 581.611 0.657 1 0 KCAFRM Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1 ZINC000473137277 562901189 /nfs/dbraw/zinc/90/11/89/562901189.db2.gz XRZRZLWRVWUONA-MDLJMBGESA-N -1 0 535.656 0.202 1 0 KCAFRM CCOC(=O)CC[NH2+][C@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000473154830 562902293 /nfs/dbraw/zinc/90/22/93/562902293.db2.gz MDLPSXPTLKFLQJ-CVEARBPZSA-N -1 0 577.012 0.851 1 0 KCAFRM CCOC(=O)CC[NH2+][C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000473154831 562902313 /nfs/dbraw/zinc/90/23/13/562902313.db2.gz MDLPSXPTLKFLQJ-HOTGVXAUSA-N -1 0 577.012 0.851 1 0 KCAFRM CCOC(=O)CC[NH2+][C@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000473154832 562902278 /nfs/dbraw/zinc/90/22/78/562902278.db2.gz MDLPSXPTLKFLQJ-HZPDHXFCSA-N -1 0 577.012 0.851 1 0 KCAFRM CCOC(=O)CC[NH2+][C@@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000473154833 562902284 /nfs/dbraw/zinc/90/22/84/562902284.db2.gz MDLPSXPTLKFLQJ-JKSUJKDBSA-N -1 0 577.012 0.851 1 0 KCAFRM CC(=O)C[NH2+][C@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000473155068 562902316 /nfs/dbraw/zinc/90/23/16/562902316.db2.gz OXKWQYLSWYOIGY-CABCVRRESA-N -1 0 532.959 0.486 1 0 KCAFRM CC(=O)C[NH2+][C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000473155069 562902362 /nfs/dbraw/zinc/90/23/62/562902362.db2.gz OXKWQYLSWYOIGY-GJZGRUSLSA-N -1 0 532.959 0.486 1 0 KCAFRM CC(=O)C[NH2+][C@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000473155070 562902356 /nfs/dbraw/zinc/90/23/56/562902356.db2.gz OXKWQYLSWYOIGY-HUUCEWRRSA-N -1 0 532.959 0.486 1 0 KCAFRM CC(=O)C[NH2+][C@@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000473155071 562902318 /nfs/dbraw/zinc/90/23/18/562902318.db2.gz OXKWQYLSWYOIGY-LSDHHAIUSA-N -1 0 532.959 0.486 1 0 KCAFRM COc1ccc(-c2cc(=O)nc(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])n2CCOC(C)C)c(OC)c1 ZINC000473171631 562903260 /nfs/dbraw/zinc/90/32/60/562903260.db2.gz UAHRYZZCBGMDFW-OALUTQOASA-N -1 0 623.685 0.322 1 0 KCAFRM CC(=O)Oc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)OC(=O)[C@@H]2CC[C@H]3CN2C(=O)N3S(=O)(=O)[O-])cc1OC(C)=O ZINC000473213459 562903861 /nfs/dbraw/zinc/90/38/61/562903861.db2.gz DNVAYTDOBGKDCV-UPVQGACJSA-N -1 0 762.703 0.531 1 0 KCAFRM CCC[C@H](NC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)CC)C(=O)[O-] ZINC000474606018 562905332 /nfs/dbraw/zinc/90/53/32/562905332.db2.gz GZNCMJDXTIUUJQ-OYFMYTKGSA-N -1 0 655.815 0.760 1 0 KCAFRM CCC[C@H](NC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)CC)C(=O)[O-] ZINC000474606026 562905336 /nfs/dbraw/zinc/90/53/36/562905336.db2.gz GZNCMJDXTIUUJQ-PJJIPRPHSA-N -1 0 655.815 0.760 1 0 KCAFRM CCC[C@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)CC)C(=O)[O-] ZINC000474609256 562905529 /nfs/dbraw/zinc/90/55/29/562905529.db2.gz OOQLTRRICPBYAD-NNPJTBSKSA-N -1 0 689.832 0.956 1 0 KCAFRM CCCCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1O ZINC000653688520 562906601 /nfs/dbraw/zinc/90/66/01/562906601.db2.gz HKZUKLRRHTZYQY-VVKNUNBGSA-N -1 0 551.557 0.716 1 0 KCAFRM CCCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1O ZINC000653688586 562906639 /nfs/dbraw/zinc/90/66/39/562906639.db2.gz ZPPXNELZDZLSEE-VKUNOELRSA-N -1 0 537.530 0.326 1 0 KCAFRM CC(C)C(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1O ZINC000653691084 562906713 /nfs/dbraw/zinc/90/67/13/562906713.db2.gz NFAOQIPTOJFHTP-NOAAKOMESA-N -1 0 537.530 0.182 1 0 KCAFRM CCC(CC)C(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1O ZINC000653691086 562906685 /nfs/dbraw/zinc/90/66/85/562906685.db2.gz NLQLCBIVOAZHGS-RPLGYBLPSA-N -1 0 565.584 0.962 1 0 KCAFRM NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1 ZINC000653805018 562913644 /nfs/dbraw/zinc/91/36/44/562913644.db2.gz RTEHRUHWAUMTSA-VRCDLBISSA-N -1 0 615.624 0.989 1 0 KCAFRM CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000653805030 562913620 /nfs/dbraw/zinc/91/36/20/562913620.db2.gz VGBQTDQLVKPVIO-FWEHEUNISA-N -1 0 674.692 0.023 1 0 KCAFRM C[C@@H]1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000653820999 562914083 /nfs/dbraw/zinc/91/40/83/562914083.db2.gz FGKDWKAFESTPDN-HYKGMORHSA-N -1 0 506.504 0.025 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000653912217 562917719 /nfs/dbraw/zinc/91/77/19/562917719.db2.gz SAWWRJCRUZPJSR-ACGPKUAQSA-N -1 0 790.956 0.785 1 0 KCAFRM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000653912218 562917681 /nfs/dbraw/zinc/91/76/81/562917681.db2.gz SAWWRJCRUZPJSR-KABOVYFPSA-N -1 0 790.956 0.785 1 0 KCAFRM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC2)C(C)C)cc1 ZINC000008918202 561708783 /nfs/dbraw/zinc/70/87/83/561708783.db2.gz ZCAXKTMXLLDQED-ICSRJNTNSA-N -1 0 510.613 0.371 3 0 KCAFRM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2c([N-]S(=O)(=O)c3cn(C)cn3)cccc2C1=O ZINC000066128855 562712786 /nfs/dbraw/zinc/71/27/86/562712786.db2.gz GSMCHHIMYMWGKU-MPGHIAIKSA-N -1 0 529.641 0.332 3 0 KCAFRM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c([N-]S(=O)(=O)c3cn(C)cn3)cccc2C1=O ZINC000072137634 562728311 /nfs/dbraw/zinc/72/83/11/562728311.db2.gz NXGBEENSYWKQCK-SQGPQFPESA-N -1 0 595.704 0.495 3 0 KCAFRM C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc([N-]S(=O)(=O)c3cn(C)cn3)cc2C1=O ZINC000072138603 562728858 /nfs/dbraw/zinc/72/88/58/562728858.db2.gz OJWSQQIZCRQTAK-SPYBWZPUSA-N -1 0 529.641 0.332 3 0 KCAFRM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc([N-]S(=O)(=O)c3cn(C)cn3)cc2C1=O ZINC000072139453 562728910 /nfs/dbraw/zinc/72/89/10/562728910.db2.gz OJWSQQIZCRQTAK-QMTMVMCOSA-N -1 0 529.641 0.332 3 0 KCAFRM