smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2c(c(Br)c3c1CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H](c1c([O-])n(C)c(=O)n(C)c1=O)C3)OCO2 ZINC000002139691 551774598 /nfs/dbraw/zinc/77/45/98/551774598.db2.gz WTOWGTVKNFVDHL-NSHDSACASA-N -1 0 579.360 0.605 50 0 biogenic KCAARM Cc1nn(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c(C)c1Br ZINC000002730148 552168169 /nfs/dbraw/zinc/16/81/69/552168169.db2.gz UNBRNEABBCGIGT-IUODEOHRSA-N -1 0 543.429 0.317 50 0 KCAARM Cc1nn(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c(C)c1Br ZINC000002730149 552168090 /nfs/dbraw/zinc/16/80/90/552168090.db2.gz UNBRNEABBCGIGT-SWLSCSKDSA-N -1 0 543.429 0.317 50 0 KCAARM Cc1nn(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)c(C)c1Br ZINC000002730150 552168181 /nfs/dbraw/zinc/16/81/81/552168181.db2.gz UNBRNEABBCGIGT-DOMZBBRYSA-N -1 0 543.429 0.317 50 0 KCAARM Cc1nn(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)c(C)c1Br ZINC000002730151 552168131 /nfs/dbraw/zinc/16/81/31/552168131.db2.gz UNBRNEABBCGIGT-WFASDCNBSA-N -1 0 543.429 0.317 50 0 KCAARM Cc1cc(C(F)(F)F)nn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 ZINC000002731406 552168241 /nfs/dbraw/zinc/16/82/41/552168241.db2.gz OPEGNSGCKQYSDF-BXUZGUMPSA-N -1 0 518.503 0.265 50 0 KCAARM Cc1cc(C(F)(F)F)nn1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 ZINC000002731407 552168274 /nfs/dbraw/zinc/16/82/74/552168274.db2.gz OPEGNSGCKQYSDF-SMDDNHRTSA-N -1 0 518.503 0.265 50 0 KCAARM Cc1cc(C(F)(F)F)nn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12 ZINC000002731408 552168287 /nfs/dbraw/zinc/16/82/87/552168287.db2.gz OPEGNSGCKQYSDF-RISCZKNCSA-N -1 0 518.503 0.265 50 0 KCAARM Cc1cc(C(F)(F)F)nn1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12 ZINC000002731409 552168304 /nfs/dbraw/zinc/16/83/04/552168304.db2.gz OPEGNSGCKQYSDF-FZMZJTMJSA-N -1 0 518.503 0.265 50 0 KCAARM Cc1c(Cl)c(C(F)F)nn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 ZINC000002732799 552168795 /nfs/dbraw/zinc/16/87/95/552168795.db2.gz WXJFBOCHVBPNTB-IAQYHMDHSA-N -1 0 534.958 0.837 50 0 KCAARM Cc1c(Cl)c(C(F)F)nn1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 ZINC000002732800 552168826 /nfs/dbraw/zinc/16/88/26/552168826.db2.gz WXJFBOCHVBPNTB-XHDPSFHLSA-N -1 0 534.958 0.837 50 0 KCAARM Cc1c(Cl)c(C(F)F)nn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12 ZINC000002732801 552168818 /nfs/dbraw/zinc/16/88/18/552168818.db2.gz WXJFBOCHVBPNTB-ABAIWWIYSA-N -1 0 534.958 0.837 50 0 KCAARM Cc1c(Cl)c(C(F)F)nn1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12 ZINC000002732802 552168864 /nfs/dbraw/zinc/16/88/64/552168864.db2.gz WXJFBOCHVBPNTB-NHYWBVRUSA-N -1 0 534.958 0.837 50 0 KCAARM Cc1nn(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1Br ZINC000002732917 552168802 /nfs/dbraw/zinc/16/88/02/552168802.db2.gz ACNRMUJBGJXYSR-BXUZGUMPSA-N -1 0 529.402 0.008 50 0 KCAARM Cc1nn(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1Br ZINC000002732918 552168835 /nfs/dbraw/zinc/16/88/35/552168835.db2.gz ACNRMUJBGJXYSR-SMDDNHRTSA-N -1 0 529.402 0.008 50 0 KCAARM Cc1nn(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)cc1Br ZINC000002732919 552168788 /nfs/dbraw/zinc/16/87/88/552168788.db2.gz ACNRMUJBGJXYSR-RISCZKNCSA-N -1 0 529.402 0.008 50 0 KCAARM Cc1nn(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)cc1Br ZINC000002732920 552168841 /nfs/dbraw/zinc/16/88/41/552168841.db2.gz ACNRMUJBGJXYSR-FZMZJTMJSA-N -1 0 529.402 0.008 50 0 KCAARM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)cc3C3CC3)[C@@H]2SC1 ZINC000002732930 552168791 /nfs/dbraw/zinc/16/87/91/552168791.db2.gz NGEHZQYUQUZTQF-GUYCJALGSA-N -1 0 526.551 0.753 50 0 KCAARM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)cc3C3CC3)[C@H]2SC1 ZINC000002732931 552168869 /nfs/dbraw/zinc/16/88/69/552168869.db2.gz NGEHZQYUQUZTQF-SUMWQHHRSA-N -1 0 526.551 0.753 50 0 KCAARM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)cc3C3CC3)[C@@H]2SC1 ZINC000002732932 552168808 /nfs/dbraw/zinc/16/88/08/552168808.db2.gz NGEHZQYUQUZTQF-DYVFJYSZSA-N -1 0 526.551 0.753 50 0 KCAARM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)cc3C3CC3)[C@H]2SC1 ZINC000002732933 552168798 /nfs/dbraw/zinc/16/87/98/552168798.db2.gz NGEHZQYUQUZTQF-CXAGYDPISA-N -1 0 526.551 0.753 50 0 KCAARM Cc1cc(C(F)F)nn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 ZINC000002732966 552168861 /nfs/dbraw/zinc/16/88/61/552168861.db2.gz GJBSINNAPVZPID-IAQYHMDHSA-N -1 0 500.513 0.184 50 0 KCAARM Cc1cc(C(F)F)nn1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 ZINC000002732967 552168859 /nfs/dbraw/zinc/16/88/59/552168859.db2.gz GJBSINNAPVZPID-XHDPSFHLSA-N -1 0 500.513 0.184 50 0 KCAARM Cc1cc(C(F)F)nn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12 ZINC000002732968 552168781 /nfs/dbraw/zinc/16/87/81/552168781.db2.gz GJBSINNAPVZPID-ABAIWWIYSA-N -1 0 500.513 0.184 50 0 KCAARM Cc1cc(C(F)F)nn1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12 ZINC000002732969 552168812 /nfs/dbraw/zinc/16/88/12/552168812.db2.gz GJBSINNAPVZPID-NHYWBVRUSA-N -1 0 500.513 0.184 50 0 KCAARM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@@H]2SC1 ZINC000002809306 552196591 /nfs/dbraw/zinc/19/65/91/552196591.db2.gz VKLKTUNFUMNNPL-BBRMVZONSA-N -1 0 544.541 0.834 50 0 KCAARM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@H]2SC1 ZINC000002809307 552196694 /nfs/dbraw/zinc/19/66/94/552196694.db2.gz VKLKTUNFUMNNPL-XJKSGUPXSA-N -1 0 544.541 0.834 50 0 KCAARM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@@H]2SC1 ZINC000002809308 552196672 /nfs/dbraw/zinc/19/66/72/552196672.db2.gz VKLKTUNFUMNNPL-CJNGLKHVSA-N -1 0 544.541 0.834 50 0 KCAARM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@H]2SC1 ZINC000002809309 552196587 /nfs/dbraw/zinc/19/65/87/552196587.db2.gz VKLKTUNFUMNNPL-CZUORRHYSA-N -1 0 544.541 0.834 50 0 KCAARM Cn1c(N)c(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)c(=O)n(C)c1=O ZINC000003363151 552372169 /nfs/dbraw/zinc/37/21/69/552372169.db2.gz ZNXWAWVUBZKAIH-UHFFFAOYSA-N -1 0 508.459 0.785 50 0 KCAARM 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](Cc2c[nH]c3ccccc23)NC1=O ZINC000003926620 552422523 /nfs/dbraw/zinc/42/25/23/552422523.db2.gz VYCMAAOURFJIHD-PJNXIOHISA-N -1 0 610.712 0.831 50 0 investigational KCAARM COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC ZINC000003978463 565086546 /nfs/dbraw/zinc/08/65/46/565086546.db2.gz LNQCUTNLHUQZLR-OZJWLQQPSA-N -1 0 522.459 0.076 50 0 biogenic,in-vitro KCAARM Cc1ccc(S(=O)(=O)NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCc2ccccc2)C(=O)NCC(=O)[O-])cc1 ZINC000004015549 552426787 /nfs/dbraw/zinc/42/67/87/552426787.db2.gz NHFDRLCFEQNGPU-FCHUYYIVSA-N -1 0 648.695 0.423 50 0 KCAARM Cc1ccc(S(=O)(=O)NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCc2ccccc2)C(=O)NCC(=O)[O-])cc1 ZINC000004015550 552426780 /nfs/dbraw/zinc/42/67/80/552426780.db2.gz NHFDRLCFEQNGPU-FGZHOGPDSA-N -1 0 648.695 0.423 50 0 KCAARM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004096044 552436269 /nfs/dbraw/zinc/43/62/69/552436269.db2.gz DGRDYZZPQWDRBB-FKBYEOEOSA-N -1 0 573.647 0.627 50 0 in-vitro KCAARM CC(=O)N[C@@H]1[C@H](O)C[C@](Oc2c[nH]c3ccc(Br)c(Cl)c23)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000004534229 552463854 /nfs/dbraw/zinc/46/38/54/552463854.db2.gz YYWCAOZKVRMNIQ-POHQIYTHSA-N -1 0 537.747 0.112 50 0 KCAARM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000004534386 552464188 /nfs/dbraw/zinc/46/41/88/552464188.db2.gz DGRDYZZPQWDRBB-FDFHNCONSA-N -1 0 573.647 0.627 50 0 KCAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000006144726 552547321 /nfs/dbraw/zinc/54/73/21/552547321.db2.gz CGWMMXVHBYMINV-ZDUSSCGKSA-N -1 0 544.542 0.666 50 0 KCAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000006144727 552547307 /nfs/dbraw/zinc/54/73/07/552547307.db2.gz CGWMMXVHBYMINV-CYBMUJFWSA-N -1 0 544.542 0.666 50 0 KCAARM COc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)CCC(=O)[O-])C2=O)cc1 ZINC000006973757 552981525 /nfs/dbraw/zinc/98/15/25/552981525.db2.gz MMASLVONKHPXEN-LJQANCHMSA-N -1 0 503.533 0.911 50 0 KCAARM Cc1c(O)ccc2c(C)c(CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c(=O)oc12 ZINC000008791205 553147030 /nfs/dbraw/zinc/14/70/30/553147030.db2.gz NGKWCLRIPLEXDN-IBGZPJMESA-N -1 0 509.515 0.702 50 0 biogenic KCAARM NC(=O)NCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000008876328 553175093 /nfs/dbraw/zinc/17/50/93/553175093.db2.gz WNIHEQITLFEBKU-VQTJNVASSA-N -1 0 506.519 0.973 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC1 ZINC000008918053 553187568 /nfs/dbraw/zinc/18/75/68/553187568.db2.gz AMGXRRVWCSBFNI-PBEJRMEISA-N -1 0 524.640 0.762 50 0 biogenic KCAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])CC1 ZINC000008918097 553187593 /nfs/dbraw/zinc/18/75/93/553187593.db2.gz XZKVJHQHFNXKAU-YSIASYRMSA-N -1 0 527.665 0.680 50 0 biogenic KCAARM Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC2)cc1 ZINC000008918154 553187591 /nfs/dbraw/zinc/18/75/91/553187591.db2.gz GDQXZSKSIRWYNK-OALUTQOASA-N -1 0 510.613 0.371 50 0 biogenic KCAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC1 ZINC000008918403 553188326 /nfs/dbraw/zinc/18/83/26/553188326.db2.gz CCDXPQWFUOMAOR-SNRMKQJTSA-N -1 0 515.654 0.584 50 0 biogenic KCAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1 ZINC000008918441 553188321 /nfs/dbraw/zinc/18/83/21/553188321.db2.gz YSJPODHAEPIWHO-ROUUACIJSA-N -1 0 528.653 0.078 50 0 biogenic KCAARM C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009012668 553199938 /nfs/dbraw/zinc/19/99/38/553199938.db2.gz PXYLVNZTHJYNSY-CCKFTAQKSA-N -1 0 509.519 0.226 50 0 biogenic KCAARM NC(=O)NCCC[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000009041854 553202470 /nfs/dbraw/zinc/20/24/70/553202470.db2.gz MGXMYITWBPVZIO-JMLCCBQJSA-N -1 0 516.555 0.043 50 0 KCAARM NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009331125 553242642 /nfs/dbraw/zinc/24/26/42/553242642.db2.gz WNIHEQITLFEBKU-PMACEKPBSA-N -1 0 506.519 0.973 50 0 biogenic KCAARM COc1cc2oc(=O)c(CC(=O)NCC(=O)NCC(=O)N3CCC(C(=O)[O-])CC3)c(C)c2cc1Cl ZINC000009430453 553260935 /nfs/dbraw/zinc/26/09/35/553260935.db2.gz DBPKQBYLCRYRPH-UHFFFAOYSA-N -1 0 507.927 0.862 50 0 KCAARM CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1 ZINC000012367717 553359662 /nfs/dbraw/zinc/35/96/62/553359662.db2.gz GTNMWGHRDMSTAW-BPCAWRKVSA-N -1 0 521.541 0.171 50 0 KCAARM CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1N[C@@H](C(=O)[O-])C(C)(C)S1 ZINC000012367718 553359733 /nfs/dbraw/zinc/35/97/33/553359733.db2.gz GTNMWGHRDMSTAW-ATNRFADISA-N -1 0 521.541 0.171 50 0 KCAARM COC(=O)c1cc(OC)c(OC)c(OC)c1[N-]S(=O)(=O)c1ccc(-n2c(=O)n3n(c2=O)CCC3)cc1 ZINC000012418094 553365422 /nfs/dbraw/zinc/36/54/22/553365422.db2.gz ILZFITWEAWTIAL-UHFFFAOYSA-N -1 0 520.520 0.818 50 0 KCAARM COCCN(C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012616677 553402760 /nfs/dbraw/zinc/40/27/60/553402760.db2.gz SJWIFCCDTYPUHG-UHFFFAOYSA-N -1 0 520.502 0.255 50 0 KCAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC1 ZINC000012863295 553423165 /nfs/dbraw/zinc/42/31/65/553423165.db2.gz AMGXRRVWCSBFNI-LRQRDZAKSA-N -1 0 524.640 0.762 50 0 biogenic KCAARM Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC2)cc1 ZINC000012863351 553423137 /nfs/dbraw/zinc/42/31/37/553423137.db2.gz CLGFQGYWDMYUQP-PMACEKPBSA-N -1 0 524.640 0.762 50 0 biogenic KCAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])CC1 ZINC000012863646 553423156 /nfs/dbraw/zinc/42/31/56/553423156.db2.gz XZKVJHQHFNXKAU-YZGWKJHDSA-N -1 0 527.665 0.680 50 0 biogenic KCAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1 ZINC000012863656 553423135 /nfs/dbraw/zinc/42/31/35/553423135.db2.gz XZKVJHQHFNXKAU-IHPCNDPISA-N -1 0 527.665 0.680 50 0 biogenic KCAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])CC1 ZINC000012863667 553423153 /nfs/dbraw/zinc/42/31/53/553423153.db2.gz XZKVJHQHFNXKAU-HOJAQTOUSA-N -1 0 527.665 0.680 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)[O-])CC1 ZINC000012865779 553423490 /nfs/dbraw/zinc/42/34/90/553423490.db2.gz VQCDQWOAFYVUMO-IERDGZPVSA-N -1 0 510.613 0.244 50 0 biogenic KCAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)[O-])CC1 ZINC000012865788 553423447 /nfs/dbraw/zinc/42/34/47/553423447.db2.gz VQCDQWOAFYVUMO-KKSFZXQISA-N -1 0 510.613 0.244 50 0 biogenic KCAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000012866255 553423513 /nfs/dbraw/zinc/42/35/13/553423513.db2.gz CCDXPQWFUOMAOR-MNEFBYGVSA-N -1 0 515.654 0.584 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1 ZINC000012867142 553423606 /nfs/dbraw/zinc/42/36/06/553423606.db2.gz PGBWCFBCRNWYDZ-LGYWMIHWSA-N -1 0 509.625 0.973 50 0 biogenic KCAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1 ZINC000012867151 553423648 /nfs/dbraw/zinc/42/36/48/553423648.db2.gz PGBWCFBCRNWYDZ-GIUOSPMZSA-N -1 0 509.625 0.973 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])CC1 ZINC000012867158 553423634 /nfs/dbraw/zinc/42/36/34/553423634.db2.gz PGBWCFBCRNWYDZ-LMQGHGSNSA-N -1 0 509.625 0.973 50 0 biogenic KCAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])CC1 ZINC000012867165 553423639 /nfs/dbraw/zinc/42/36/39/553423639.db2.gz PGBWCFBCRNWYDZ-OFCAXSSNSA-N -1 0 509.625 0.973 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000012882589 553425676 /nfs/dbraw/zinc/42/56/76/553425676.db2.gz BGJDCBCBRVXOGL-DVMWJLJYSA-N -1 0 510.547 0.565 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000012882595 553425806 /nfs/dbraw/zinc/42/58/06/553425806.db2.gz BGJDCBCBRVXOGL-ZEWNOJEFSA-N -1 0 510.547 0.565 50 0 biogenic KCAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C)c(Br)c3C)[C@@H]2SC1 ZINC000013640389 553479080 /nfs/dbraw/zinc/47/90/80/553479080.db2.gz NULOWGRDEKDCKT-YOEHRIQHSA-N -1 0 501.359 0.954 50 0 KCAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C)c(Br)c3C)[C@H]2SC1 ZINC000013640391 553479064 /nfs/dbraw/zinc/47/90/64/553479064.db2.gz NULOWGRDEKDCKT-WMLDXEAASA-N -1 0 501.359 0.954 50 0 KCAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C)c(Br)c3C)[C@@H]2SC1 ZINC000013640393 553479092 /nfs/dbraw/zinc/47/90/92/553479092.db2.gz NULOWGRDEKDCKT-PBHICJAKSA-N -1 0 501.359 0.954 50 0 KCAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C)c(Br)c3C)[C@H]2SC1 ZINC000013640395 553479091 /nfs/dbraw/zinc/47/90/91/553479091.db2.gz NULOWGRDEKDCKT-RHSMWYFYSA-N -1 0 501.359 0.954 50 0 KCAARM CSCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000014922602 553521533 /nfs/dbraw/zinc/52/15/33/553521533.db2.gz NNLKEHUYJJNWCG-IAGOWNOFSA-N -1 0 510.613 0.677 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000014922605 553521512 /nfs/dbraw/zinc/52/15/12/553521512.db2.gz NNLKEHUYJJNWCG-DLBZAZTESA-N -1 0 510.613 0.677 50 0 biogenic KCAARM CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000014922608 553521516 /nfs/dbraw/zinc/52/15/16/553521516.db2.gz NNLKEHUYJJNWCG-SJORKVTESA-N -1 0 510.613 0.677 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000014922612 553521510 /nfs/dbraw/zinc/52/15/10/553521510.db2.gz NNLKEHUYJJNWCG-IRXDYDNUSA-N -1 0 510.613 0.677 50 0 biogenic KCAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(S(N)(=O)=O)cc4)CC3)nc21 ZINC000014943632 553521687 /nfs/dbraw/zinc/52/16/87/553521687.db2.gz NPXZEMYFXLSPDK-UHFFFAOYSA-N -1 0 517.593 0.676 50 0 KCAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@@H](CCSC)C(=O)OC)CC3)nc21 ZINC000015321577 553532268 /nfs/dbraw/zinc/53/22/68/553532268.db2.gz BFCZGOABAXEKQV-HNNXBMFYSA-N -1 0 508.626 0.801 50 0 KCAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@H](CCSC)C(=O)OC)CC3)nc21 ZINC000015321580 553532235 /nfs/dbraw/zinc/53/22/35/553532235.db2.gz BFCZGOABAXEKQV-OAHLLOKOSA-N -1 0 508.626 0.801 50 0 KCAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000015959191 553546533 /nfs/dbraw/zinc/54/65/33/553546533.db2.gz LSOGNJTZHKUSEA-ZJOUEHCJSA-N -1 0 523.546 0.059 50 0 biogenic KCAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000015969428 553547384 /nfs/dbraw/zinc/54/73/84/553547384.db2.gz ZIZCUSFVBKSYDO-SEPFQZFQSA-N -1 0 524.574 0.955 50 0 biogenic KCAARM C[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)n1cc(Br)cn1 ZINC000017356874 553593932 /nfs/dbraw/zinc/59/39/32/553593932.db2.gz QHXYHQDJQUOFOW-IMIVBSTGSA-N -1 0 529.402 0.261 50 0 KCAARM C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)n1cc(Br)cn1 ZINC000017356880 553593917 /nfs/dbraw/zinc/59/39/17/553593917.db2.gz QHXYHQDJQUOFOW-LXORQNMDSA-N -1 0 529.402 0.261 50 0 KCAARM O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000017546243 553597697 /nfs/dbraw/zinc/59/76/97/553597697.db2.gz QWJPWZFRYMAAFU-UHFFFAOYSA-N -1 0 553.615 0.993 50 0 KCAARM COc1ccc(N2C(=O)C[C@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)CCC(=O)[O-])C2=O)cc1 ZINC000019830960 553622778 /nfs/dbraw/zinc/62/27/78/553622778.db2.gz MMASLVONKHPXEN-IBGZPJMESA-N -1 0 503.533 0.911 50 0 KCAARM CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1N[C@H](C(=O)[O-])C(C)(C)S1 ZINC000034808426 554009441 /nfs/dbraw/zinc/00/94/41/554009441.db2.gz GTNMWGHRDMSTAW-XREYTECCSA-N -1 0 521.541 0.171 50 0 KCAARM NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000038140020 554262498 /nfs/dbraw/zinc/26/24/98/554262498.db2.gz JOLAMJWIIUJAJL-ACRUOGEOSA-N -1 0 535.557 0.300 50 0 biogenic KCAARM Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC2)cc1 ZINC000038144949 554266477 /nfs/dbraw/zinc/26/64/77/554266477.db2.gz XTTYKJGYIBXQSZ-GOTSBHOMSA-N -1 0 558.657 0.958 50 0 biogenic KCAARM C[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)n1cc(Br)cn1 ZINC000038154886 554273604 /nfs/dbraw/zinc/27/36/04/554273604.db2.gz QHXYHQDJQUOFOW-LJXOEOAUSA-N -1 0 529.402 0.261 50 0 KCAARM C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)n1cc(Br)cn1 ZINC000038154888 554273691 /nfs/dbraw/zinc/27/36/91/554273691.db2.gz QHXYHQDJQUOFOW-KZJPANMKSA-N -1 0 529.402 0.261 50 0 KCAARM NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)nc2c1 ZINC000043100782 554297400 /nfs/dbraw/zinc/29/74/00/554297400.db2.gz WDJHHCAKBRKCLW-IBGZPJMESA-N -1 0 596.578 0.826 50 0 investigational KCAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC1 ZINC000070687458 553606686 /nfs/dbraw/zinc/60/66/86/553606686.db2.gz QQQMGJBVXUKXNN-OALUTQOASA-N -1 0 542.680 0.469 50 0 biogenic KCAARM Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)NCC(=O)NCC(=O)[O-])CC2)cc1 ZINC000070691900 553608860 /nfs/dbraw/zinc/60/88/60/553608860.db2.gz IZCDMXNYSKISOJ-QFIPXVFZSA-N -1 0 544.630 0.440 50 0 biogenic KCAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000070698930 553615274 /nfs/dbraw/zinc/61/52/74/553615274.db2.gz HRGFRENEHUGWCK-HBMCJLEFSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699065 553615565 /nfs/dbraw/zinc/61/55/65/553615565.db2.gz RMAUPQYAGZLEGS-ONTIZHBOSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699329 553615933 /nfs/dbraw/zinc/61/59/33/553615933.db2.gz FXTAZCQJEQCLEF-HBMCJLEFSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699380 553616272 /nfs/dbraw/zinc/61/62/72/553616272.db2.gz JZZOGGANLSAZTC-ZVLVQXPOSA-N -1 0 521.530 0.410 50 0 biogenic KCAARM C[C@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699383 553616166 /nfs/dbraw/zinc/61/61/66/553616166.db2.gz JZZOGGANLSAZTC-FJAKRLOMSA-N -1 0 521.530 0.410 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000070699392 553616244 /nfs/dbraw/zinc/61/62/44/553616244.db2.gz LSOGNJTZHKUSEA-DYXWJJEUSA-N -1 0 523.546 0.059 50 0 biogenic KCAARM NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000070699423 553616202 /nfs/dbraw/zinc/61/62/02/553616202.db2.gz VQMOEWBSZILUIE-VXKWHMMOSA-N -1 0 549.584 0.547 50 0 biogenic KCAARM CC(C)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699726 553616918 /nfs/dbraw/zinc/61/69/18/553616918.db2.gz BKSOAOYLVGHUAM-IRFCIJBXSA-N -1 0 523.546 0.059 50 0 biogenic KCAARM NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000070699750 553616846 /nfs/dbraw/zinc/61/68/46/553616846.db2.gz GEABBLGYQRUFES-SFTDATJTSA-N -1 0 535.557 0.157 50 0 biogenic KCAARM NC(=O)CC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699815 553617138 /nfs/dbraw/zinc/61/71/38/553617138.db2.gz BBSBQPNTKSGSEA-HKBOAZHASA-N -1 0 535.557 0.300 50 0 biogenic KCAARM NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699894 553617511 /nfs/dbraw/zinc/61/75/11/553617511.db2.gz BBSBQPNTKSGSEA-ACRUOGEOSA-N -1 0 535.557 0.300 50 0 biogenic KCAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000070700127 553617709 /nfs/dbraw/zinc/61/77/09/553617709.db2.gz HRGFRENEHUGWCK-ACRUOGEOSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000070700141 553617702 /nfs/dbraw/zinc/61/77/02/553617702.db2.gz WGICVEOCXYBTDI-BZDYGPBWSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000070700144 553617689 /nfs/dbraw/zinc/61/76/89/553617689.db2.gz WGICVEOCXYBTDI-CUBKBFNLSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000070700205 553617935 /nfs/dbraw/zinc/61/79/35/553617935.db2.gz WGICVEOCXYBTDI-DZUANBCISA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000070700207 553617961 /nfs/dbraw/zinc/61/79/61/553617961.db2.gz WGICVEOCXYBTDI-RDAFOJIHSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM O=C([O-])[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000070700238 553618253 /nfs/dbraw/zinc/61/82/53/553618253.db2.gz IYUNIGJVFWQOET-HJOGWXRNSA-N -1 0 544.564 0.763 50 0 biogenic KCAARM CC(C)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070700347 553618203 /nfs/dbraw/zinc/61/82/03/553618203.db2.gz RMAUPQYAGZLEGS-JAXLGGSGSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000070700533 553618858 /nfs/dbraw/zinc/61/88/58/553618858.db2.gz IMFXEMMCUDVMQE-URVUXULASA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000070700572 553618838 /nfs/dbraw/zinc/61/88/38/553618838.db2.gz LJOHHJWJXYKKQZ-IVZPRWNWSA-N -1 0 524.574 0.955 50 0 biogenic KCAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000070700575 553618787 /nfs/dbraw/zinc/61/87/87/553618787.db2.gz LJOHHJWJXYKKQZ-LHXUZLEUSA-N -1 0 524.574 0.955 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070700579 553618798 /nfs/dbraw/zinc/61/87/98/553618798.db2.gz LJOHHJWJXYKKQZ-CTDHHTNQSA-N -1 0 524.574 0.955 50 0 biogenic KCAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070700581 553618846 /nfs/dbraw/zinc/61/88/46/553618846.db2.gz LJOHHJWJXYKKQZ-OPXVNJCFSA-N -1 0 524.574 0.955 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070700690 553619106 /nfs/dbraw/zinc/61/91/06/553619106.db2.gz ZFMLCXCYJFDESP-BZDYGPBWSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070700691 553619132 /nfs/dbraw/zinc/61/91/32/553619132.db2.gz ZFMLCXCYJFDESP-CUBKBFNLSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070701034 553620263 /nfs/dbraw/zinc/62/02/63/553620263.db2.gz GOSLVCJDOCEZDV-ZEWNOJEFSA-N -1 0 542.614 0.662 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000070701036 553620253 /nfs/dbraw/zinc/62/02/53/553620253.db2.gz GOSLVCJDOCEZDV-DVMWJLJYSA-N -1 0 542.614 0.662 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070701075 553620641 /nfs/dbraw/zinc/62/06/41/553620641.db2.gz IMFXEMMCUDVMQE-ONTIZHBOSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070701145 553620944 /nfs/dbraw/zinc/62/09/44/553620944.db2.gz FXTAZCQJEQCLEF-ACRUOGEOSA-N -1 0 537.573 0.449 50 0 biogenic KCAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070701177 553620874 /nfs/dbraw/zinc/62/08/74/553620874.db2.gz ZIZCUSFVBKSYDO-KPQYALRZSA-N -1 0 524.574 0.955 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070701421 553621779 /nfs/dbraw/zinc/62/17/79/553621779.db2.gz BKSOAOYLVGHUAM-ZJOUEHCJSA-N -1 0 523.546 0.059 50 0 biogenic KCAARM CSCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070704636 553623214 /nfs/dbraw/zinc/62/32/14/553623214.db2.gz VUSNTCJUXDRWAS-AABGKKOBSA-N -1 0 555.613 0.156 50 0 biogenic KCAARM NC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070704773 553623821 /nfs/dbraw/zinc/62/38/21/553623821.db2.gz USBRGGRAILXDAY-VXNXHJTFSA-N -1 0 571.590 0.646 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070704886 553624069 /nfs/dbraw/zinc/62/40/69/553624069.db2.gz QPCWNMPEKAEJMW-UXYIHQQYSA-N -1 0 551.600 0.839 50 0 biogenic KCAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070704889 553624042 /nfs/dbraw/zinc/62/40/42/553624042.db2.gz QPCWNMPEKAEJMW-IWZNJAMVSA-N -1 0 551.600 0.839 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070704914 553624023 /nfs/dbraw/zinc/62/40/23/553624023.db2.gz VUSNTCJUXDRWAS-UFYCRDLUSA-N -1 0 555.613 0.156 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000070704974 553624334 /nfs/dbraw/zinc/62/43/34/553624334.db2.gz SHAFWUYZKLDEOV-UFYCRDLUSA-N -1 0 555.613 0.156 50 0 biogenic KCAARM NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000070705044 553624355 /nfs/dbraw/zinc/62/43/55/553624355.db2.gz NAMNDEDICDMDJM-HJOGWXRNSA-N -1 0 571.590 0.646 50 0 biogenic KCAARM CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070705299 553625189 /nfs/dbraw/zinc/62/51/89/553625189.db2.gz IEJYFONAWZOPED-UFYCRDLUSA-N -1 0 555.613 0.156 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000070705460 553625668 /nfs/dbraw/zinc/62/56/68/553625668.db2.gz BMMMJVIULFAQEE-FUDKSRODSA-N -1 0 562.583 0.541 50 0 biogenic KCAARM NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)[O-])CC1 ZINC000070705618 553625888 /nfs/dbraw/zinc/62/58/88/553625888.db2.gz GNPOXADDBYDJAI-SAVSZJDKSA-N -1 0 563.611 0.841 50 0 biogenic KCAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000070705993 553626984 /nfs/dbraw/zinc/62/69/84/553626984.db2.gz RKVZCWFKBCUCIH-FSSWDIPSSA-N -1 0 551.600 0.839 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000070706474 553628047 /nfs/dbraw/zinc/62/80/47/553628047.db2.gz JMKMHYFYIXEPOK-HBMCJLEFSA-N -1 0 569.640 0.546 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070706682 553628557 /nfs/dbraw/zinc/62/85/57/553628557.db2.gz JMKMHYFYIXEPOK-ACRUOGEOSA-N -1 0 569.640 0.546 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000070706816 553628791 /nfs/dbraw/zinc/62/87/91/553628791.db2.gz QPCWNMPEKAEJMW-VTUOOYILSA-N -1 0 551.600 0.839 50 0 biogenic KCAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000070706821 553629071 /nfs/dbraw/zinc/62/90/71/553629071.db2.gz QPCWNMPEKAEJMW-HXGJMTJLSA-N -1 0 551.600 0.839 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000070706837 553629037 /nfs/dbraw/zinc/62/90/37/553629037.db2.gz SHAFWUYZKLDEOV-ZCNNSNEGSA-N -1 0 555.613 0.156 50 0 biogenic KCAARM CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706909 553629334 /nfs/dbraw/zinc/62/93/34/553629334.db2.gz FWHYMNNOYGWPIT-FKBYEOEOSA-N -1 0 551.600 0.839 50 0 biogenic KCAARM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706949 553629330 /nfs/dbraw/zinc/62/93/30/553629330.db2.gz MOIBPFQFWOCHBY-ACRUOGEOSA-N -1 0 569.640 0.546 50 0 biogenic KCAARM NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000070707161 553630205 /nfs/dbraw/zinc/63/02/05/553630205.db2.gz NAMNDEDICDMDJM-VXNXHJTFSA-N -1 0 571.590 0.646 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-] ZINC000070707215 553630277 /nfs/dbraw/zinc/63/02/77/553630277.db2.gz GYRJKBFTMANQEI-JCHSIQAQSA-N -1 0 575.619 0.323 50 0 biogenic KCAARM NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070707273 553630488 /nfs/dbraw/zinc/63/04/88/553630488.db2.gz USBRGGRAILXDAY-HJOGWXRNSA-N -1 0 571.590 0.646 50 0 biogenic KCAARM CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000070707587 553631218 /nfs/dbraw/zinc/63/12/18/553631218.db2.gz BMMMJVIULFAQEE-GIWBLDEGSA-N -1 0 562.583 0.541 50 0 biogenic KCAARM CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070707666 553631495 /nfs/dbraw/zinc/63/14/95/553631495.db2.gz SDCIPFBMEHYECT-UXYIHQQYSA-N -1 0 551.600 0.839 50 0 biogenic KCAARM CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070707669 553631473 /nfs/dbraw/zinc/63/14/73/553631473.db2.gz SDCIPFBMEHYECT-IWZNJAMVSA-N -1 0 551.600 0.839 50 0 biogenic KCAARM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2c[nH]c3ccc(Br)c(Cl)c23)(C(=O)[O-])C[C@@H]1O ZINC000077284831 553657924 /nfs/dbraw/zinc/65/79/24/553657924.db2.gz YYWCAOZKVRMNIQ-QZUCQFSHSA-N -1 0 537.747 0.112 50 0 in-vitro KCAARM CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1SC(C)(C)[C@@H](C(=O)[O-])N1C(C)=O ZINC000095660855 553706584 /nfs/dbraw/zinc/70/65/84/553706584.db2.gz NJWBLNHSCNEHRE-VXAANUECSA-N -1 0 563.578 0.430 50 0 KCAARM COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-] ZINC000096503341 553755119 /nfs/dbraw/zinc/75/51/19/553755119.db2.gz XTRVAOVFCQZNBJ-UHFFFAOYSA-N -1 0 544.635 0.274 50 0 KCAARM COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-] ZINC000096503342 553755117 /nfs/dbraw/zinc/75/51/17/553755117.db2.gz DWDMPMQTMMOYQC-UHFFFAOYSA-N -1 0 500.582 0.257 50 0 KCAARM O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCc2c(nc3cc(-c4ccccc4)[n-]n3c2=O)C1 ZINC000097942031 553768039 /nfs/dbraw/zinc/76/80/39/553768039.db2.gz XOXJLFOPEOLPJM-UHFFFAOYSA-N -1 0 526.619 0.863 50 0 KCAARM O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCc2nc3cc(-c4ccccc4)[n-]n3c(=O)c2C1 ZINC000097942129 553768043 /nfs/dbraw/zinc/76/80/43/553768043.db2.gz CXMADQHRHYUAEZ-UHFFFAOYSA-N -1 0 526.619 0.863 50 0 KCAARM Cc1nn(C[C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c(C)c1Cl ZINC000097945443 553772186 /nfs/dbraw/zinc/77/21/86/553772186.db2.gz XPDFDNWFYOOUMJ-GVLSTKRJSA-N -1 0 527.032 0.844 50 0 KCAARM Cc1nn(C[C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c(C)c1Cl ZINC000097945445 553772201 /nfs/dbraw/zinc/77/22/01/553772201.db2.gz XPDFDNWFYOOUMJ-PHGJCAOCSA-N -1 0 527.032 0.844 50 0 KCAARM Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 ZINC000097945606 553773339 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CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000100497928 554404923 /nfs/dbraw/zinc/40/49/23/554404923.db2.gz DGRDYZZPQWDRBB-BDTNDASRSA-N -1 0 573.647 0.627 50 0 KCAARM COC(=O)[C@H](N)Cc1ccc(OC(=O)CCC(=O)O[C@@H]2[C@@H]3O[P@@](=O)([O-])OC[C@@H]3O[C@@H]2n2cnc3c2ncnc3N)cc1 ZINC000100685029 554449300 /nfs/dbraw/zinc/44/93/00/554449300.db2.gz VCGXASLRSBTMRC-IVFBXXIMSA-N -1 0 606.485 0.162 50 0 KCAARM CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000100686641 554449498 /nfs/dbraw/zinc/44/94/98/554449498.db2.gz IYHHIHIBYVIDMJ-LYKCQVCGSA-N -1 0 550.569 0.053 50 0 KCAARM COc1c2c(c(Br)c3c1CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H](c1c([O-])n(C)c(=O)n(C)c1=O)C3)OCO2 ZINC000100745806 554464205 /nfs/dbraw/zinc/46/42/05/554464205.db2.gz WTOWGTVKNFVDHL-LLVKDONJSA-N -1 0 579.360 0.605 50 0 biogenic KCAARM CC(=O)Nc1nnc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)s1 ZINC000101210646 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