smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c([N-]S(=O)(=O)c2ccc3nc(C)n([N-]S(=O)(=O)c4cc(OC)ccc4OC)c(=O)c3c2)c1 ZINC000001651091 561678515 /nfs/dbraw/zinc/67/85/15/561678515.db2.gz HKXOFNRKPMNGOI-UHFFFAOYSA-N -2 0 590.636 2.473 1 0 KEAFRL O=C([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2ccccc2Br)NC(=O)C1=O ZINC000003582073 561681829 /nfs/dbraw/zinc/68/18/29/561681829.db2.gz VXFXIBJWAUFCOS-UHFFFAOYSA-N -2 0 515.323 2.175 1 0 KEAFRL O=C([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2cccc(Br)c2)NC(=O)C1=O ZINC000003582083 561681881 /nfs/dbraw/zinc/68/18/81/561681881.db2.gz RRSGSZHKHRCKLY-UHFFFAOYSA-N -2 0 515.323 2.175 1 0 KEAFRL Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc4n3C)nc21 ZINC000003587582 561681980 /nfs/dbraw/zinc/68/19/80/561681980.db2.gz GTAGQWZRDZYUJC-AWEZNQCLSA-N -2 0 507.390 2.259 1 0 KEAFRL Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc4n3C)nc21 ZINC000003587589 561681887 /nfs/dbraw/zinc/68/18/87/561681887.db2.gz GTAGQWZRDZYUJC-CQSZACIVSA-N -2 0 507.390 2.259 1 0 KEAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587595 561681874 /nfs/dbraw/zinc/68/18/74/561681874.db2.gz GBOHNVFVUQRQNR-NSHDSACASA-N -2 0 547.333 2.368 1 0 KEAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587603 561681953 /nfs/dbraw/zinc/68/19/53/561681953.db2.gz GBOHNVFVUQRQNR-LLVKDONJSA-N -2 0 547.333 2.368 1 0 KEAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000003587609 561681826 /nfs/dbraw/zinc/68/18/26/561681826.db2.gz HZUFEHWVBMIVMI-ZDUSSCGKSA-N -2 0 529.343 2.229 1 0 KEAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000003587617 561681959 /nfs/dbraw/zinc/68/19/59/561681959.db2.gz HZUFEHWVBMIVMI-CYBMUJFWSA-N -2 0 529.343 2.229 1 0 KEAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)c(F)cc2[nH]1 ZINC000003587626 561681853 /nfs/dbraw/zinc/68/18/53/561681853.db2.gz DHJSFQWAEHBTIR-AWEZNQCLSA-N -2 0 529.343 2.229 1 0 KEAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)c(F)cc2[nH]1 ZINC000003587634 561681900 /nfs/dbraw/zinc/68/19/00/561681900.db2.gz DHJSFQWAEHBTIR-CQSZACIVSA-N -2 0 529.343 2.229 1 0 KEAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587744 561681918 /nfs/dbraw/zinc/68/19/18/561681918.db2.gz CVOFRTRGRUZDMM-SMDDNHRTSA-N -2 0 529.343 2.287 1 0 KEAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587751 561681996 /nfs/dbraw/zinc/68/19/96/561681996.db2.gz CVOFRTRGRUZDMM-BXUZGUMPSA-N -2 0 529.343 2.287 1 0 KEAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587758 561681926 /nfs/dbraw/zinc/68/19/26/561681926.db2.gz CVOFRTRGRUZDMM-FZMZJTMJSA-N -2 0 529.343 2.287 1 0 KEAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587764 561681866 /nfs/dbraw/zinc/68/18/66/561681866.db2.gz CVOFRTRGRUZDMM-RISCZKNCSA-N -2 0 529.343 2.287 1 0 KEAFRL Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587985 561682054 /nfs/dbraw/zinc/68/20/54/561682054.db2.gz PMFIMEQVXBHDGJ-HNNXBMFYSA-N -2 0 525.380 2.420 1 0 KEAFRL Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587995 561682075 /nfs/dbraw/zinc/68/20/75/561682075.db2.gz PMFIMEQVXBHDGJ-OAHLLOKOSA-N -2 0 525.380 2.420 1 0 KEAFRL O=C([O-])C1=C(COC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)S[C@@H]2CC(=O)N12 ZINC000003915385 561684708 /nfs/dbraw/zinc/68/47/08/561684708.db2.gz YYXBXYLZQBCNMD-HXUWFJFHSA-N -2 0 558.544 2.034 1 0 KEAFRL C[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1 ZINC000003924225 561686245 /nfs/dbraw/zinc/68/62/45/561686245.db2.gz FFWFOSSQTYTRIB-BTYIYWSLSA-N -2 0 586.609 2.022 1 0 KEAFRL CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1 ZINC000003926389 561686768 /nfs/dbraw/zinc/68/67/68/561686768.db2.gz DGXYHUXWPFAMCQ-AOMKIAJQSA-N -2 0 600.636 2.412 1 0 KEAFRL CCCCN(CCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(C)C ZINC000003961034 561691181 /nfs/dbraw/zinc/69/11/81/561691181.db2.gz NZEWVZPKBCYGKR-IGKWTDBASA-N -2 0 584.651 2.280 1 0 KEAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000003991177 561693462 /nfs/dbraw/zinc/69/34/62/561693462.db2.gz JYWLVKREVMTEJA-ZEQRLZLVSA-N -3 0 672.757 2.353 1 0 in-vitro KEAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(CCO)c1)NC(C)=O ZINC000003991711 561693407 /nfs/dbraw/zinc/69/34/07/561693407.db2.gz NHZTZSVMKOTCHR-NRFANRHFSA-N -2 0 527.574 2.023 1 0 KEAFRL O=C([O-])C1=C(COC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)S[C@H]2CC(=O)N12 ZINC000009111729 561708833 /nfs/dbraw/zinc/70/88/33/561708833.db2.gz YYXBXYLZQBCNMD-FQEVSTJZSA-N -2 0 558.544 2.034 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(CCCc2ccccc2)C1=O ZINC000013440987 561712659 /nfs/dbraw/zinc/71/26/59/561712659.db2.gz SBYDMCZRLHRPQO-ZEQRLZLVSA-N -2 0 531.546 2.335 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(C/C=C/c2ccccc2)C1=O ZINC000013440989 561712672 /nfs/dbraw/zinc/71/26/72/561712672.db2.gz VYOQNQMWNZUREG-HRAMFJNOSA-N -2 0 529.530 2.416 1 0 KEAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CC1(CC(=O)[O-])CCCC1 ZINC000013472237 561714196 /nfs/dbraw/zinc/71/41/96/561714196.db2.gz XEOQWSAPQNXTRV-IBGZPJMESA-N -3 0 520.579 2.362 1 0 KEAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000013488268 561715534 /nfs/dbraw/zinc/71/55/34/561715534.db2.gz BQXFUHQKTCNCMK-YJBOKZPZSA-N -2 0 523.583 2.095 1 0 KEAFRL CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(CCO)c1)NC(C)=O ZINC000013519804 561716884 /nfs/dbraw/zinc/71/68/84/561716884.db2.gz NHZTZSVMKOTCHR-OAQYLSRUSA-N -2 0 527.574 2.023 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1 ZINC000013556659 561718647 /nfs/dbraw/zinc/71/86/47/561718647.db2.gz BQPGCJKHOCZTAX-VXKWHMMOSA-N -2 0 505.508 2.053 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C)cc1 ZINC000013556669 561718626 /nfs/dbraw/zinc/71/86/26/561718626.db2.gz JSTHSQGFIREYSL-GOTSBHOMSA-N -2 0 519.535 2.361 1 0 KEAFRL Cc1cc(C)nc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCc3nnc(CC(=O)[O-])n3-c3ccccc32)n1 ZINC000013561032 561719860 /nfs/dbraw/zinc/71/98/60/561719860.db2.gz AVUMTAXWDOUGCR-BVAGGSTKSA-N -2 0 500.515 2.180 1 0 KEAFRL Cc1c2cc(F)ccc2sc1S(=O)(=O)[N-]c1ccc(C(=O)NCC(=O)[O-])cc1S(C)(=O)=O ZINC000013587580 561720758 /nfs/dbraw/zinc/72/07/58/561720758.db2.gz NGSKAGQGUIPLFV-UHFFFAOYSA-N -2 0 500.551 2.368 1 0 KEAFRL CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c2ccccc21 ZINC000013732277 561725272 /nfs/dbraw/zinc/72/52/72/561725272.db2.gz ZIKICSUHCKDDBA-SFHVURJKSA-N -2 0 503.519 2.027 1 0 KEAFRL Cc1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c3ccccc23)cnc2nc(N)nc(N)c12 ZINC000013732280 561725306 /nfs/dbraw/zinc/72/53/06/561725306.db2.gz VOXNCVSPECDEHH-SFHVURJKSA-N -2 0 503.519 2.311 1 0 KEAFRL Cc1c(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c3ccccc32)cnc2nc(N)nc(N)c12 ZINC000013732283 561725333 /nfs/dbraw/zinc/72/53/33/561725333.db2.gz FUEOTVYXJAUQJI-SFHVURJKSA-N -2 0 517.546 2.335 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(C)cc2)no1 ZINC000013801161 561730569 /nfs/dbraw/zinc/73/05/69/561730569.db2.gz ZFIMFIDALKQRDO-YWZLYKJASA-N -2 0 502.464 2.365 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(F)cc2)no1 ZINC000013801164 561730558 /nfs/dbraw/zinc/73/05/58/561730558.db2.gz NFZFUUFQBYGFSH-DJJJIMSYSA-N -2 0 506.427 2.196 1 0 KEAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860259 561734437 /nfs/dbraw/zinc/73/44/37/561734437.db2.gz SMJTYLAXVKJYOO-ZFWWWQNUSA-N -2 0 511.353 2.147 1 0 KEAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860260 561734504 /nfs/dbraw/zinc/73/45/04/561734504.db2.gz SMJTYLAXVKJYOO-DZGCQCFKSA-N -2 0 511.353 2.147 1 0 KEAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860261 561734452 /nfs/dbraw/zinc/73/44/52/561734452.db2.gz SMJTYLAXVKJYOO-HIFRSBDPSA-N -2 0 511.353 2.147 1 0 KEAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860262 561734431 /nfs/dbraw/zinc/73/44/31/561734431.db2.gz SMJTYLAXVKJYOO-UKRRQHHQSA-N -2 0 511.353 2.147 1 0 KEAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)ccc2[nH]1 ZINC000013860265 561734525 /nfs/dbraw/zinc/73/45/25/561734525.db2.gz LHHHQBUTWYAROZ-AWEZNQCLSA-N -2 0 511.353 2.090 1 0 KEAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)ccc2[nH]1 ZINC000013860266 561734495 /nfs/dbraw/zinc/73/44/95/561734495.db2.gz LHHHQBUTWYAROZ-CQSZACIVSA-N -2 0 511.353 2.090 1 0 KEAFRL C[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1 ZINC000014128061 561736792 /nfs/dbraw/zinc/73/67/92/561736792.db2.gz FFWFOSSQTYTRIB-VFNWGFHPSA-N -2 0 586.609 2.022 1 0 KEAFRL CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1 ZINC000014128323 561736957 /nfs/dbraw/zinc/73/69/57/561736957.db2.gz DGXYHUXWPFAMCQ-ZHRRBRCNSA-N -2 0 600.636 2.412 1 0 KEAFRL O=C([O-])C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)on1)C(=O)CSCc1ccccc1Cl ZINC000014942806 561740361 /nfs/dbraw/zinc/74/03/61/561740361.db2.gz WMIODZZRGICKHN-SFHVURJKSA-N -2 0 612.038 2.286 1 0 KEAFRL COc1cccc2nc(C(=O)[C@H](CC(=O)[O-])NC(=O)c3ccc(CNS(=O)(=O)c4ccc(O)c(C(=O)[O-])c4)s3)oc21 ZINC000014942809 561740290 /nfs/dbraw/zinc/74/02/90/561740290.db2.gz GGYJPVNQLXYGOZ-INIZCTEOSA-N -2 0 603.587 2.236 1 0 KEAFRL O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1)C(=O)CSCc1cccnc1 ZINC000014942816 561740333 /nfs/dbraw/zinc/74/03/33/561740333.db2.gz QHKQIPCBIONNNA-SFHVURJKSA-N -2 0 593.661 2.101 1 0 KEAFRL O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1)C(=O)CSCc1ccncc1 ZINC000014942817 561740241 /nfs/dbraw/zinc/74/02/41/561740241.db2.gz YRPYWPSDJUJBQH-SFHVURJKSA-N -2 0 593.661 2.101 1 0 KEAFRL O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1 ZINC000014944159 561742317 /nfs/dbraw/zinc/74/23/17/561742317.db2.gz DKHPQQRGPHOKBV-DYESRHJHSA-N -2 0 545.508 2.428 1 0 KEAFRL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1 ZINC000014944161 561742321 /nfs/dbraw/zinc/74/23/21/561742321.db2.gz SGCYOAAMNDQWOT-XMSQKQJNSA-N -2 0 559.535 2.438 1 0 KEAFRL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944164 561742342 /nfs/dbraw/zinc/74/23/42/561742342.db2.gz VQNBVFSWJQHISD-XMSQKQJNSA-N -2 0 559.535 2.438 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc(C(C)C)cc2)no1 ZINC000014944782 561742528 /nfs/dbraw/zinc/74/25/28/561742528.db2.gz SPHWONUKLUPCHU-GOTSBHOMSA-N -2 0 587.570 2.426 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2cccc3ccccc32)no1 ZINC000014944792 561742547 /nfs/dbraw/zinc/74/25/47/561742547.db2.gz LLRLNJFGNSSVNF-ZEQRLZLVSA-N -2 0 595.549 2.455 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc3ccccc3c2)no1 ZINC000014944828 561742707 /nfs/dbraw/zinc/74/27/07/561742707.db2.gz SORYSZMOIUVUTP-ZEQRLZLVSA-N -2 0 595.549 2.455 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000014944834 561742717 /nfs/dbraw/zinc/74/27/17/561742717.db2.gz BVFIVGIHHLRXBD-OALUTQOASA-N -2 0 573.326 2.336 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc3ccccc3c2)no1 ZINC000014944836 561742620 /nfs/dbraw/zinc/74/26/20/561742620.db2.gz UFTIYCGIXVQLSR-GOTSBHOMSA-N -2 0 554.496 2.182 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000014944838 561742731 /nfs/dbraw/zinc/74/27/31/561742731.db2.gz YAHVNVAURPCRLK-OALUTQOASA-N -2 0 572.433 2.048 1 0 KEAFRL CSCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1 ZINC000014947165 561744506 /nfs/dbraw/zinc/74/45/06/561744506.db2.gz YUPJTVWXRSLXQE-ICSRJNTNSA-N -2 0 566.654 2.214 1 0 KEAFRL CSCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1 ZINC000014947166 561744491 /nfs/dbraw/zinc/74/44/91/561744491.db2.gz YUPJTVWXRSLXQE-QUCCMNQESA-N -2 0 566.654 2.214 1 0 KEAFRL CC(C)[C@H](NC(=O)C([O-])(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1 ZINC000014947292 561744578 /nfs/dbraw/zinc/74/45/78/561744578.db2.gz MRRFYSGODXBRSE-BBRMVZONSA-N -2 0 546.486 2.445 1 0 KEAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000014959602 561748194 /nfs/dbraw/zinc/74/81/94/561748194.db2.gz LENUCMQPYJPVKQ-HXUWFJFHSA-N -3 0 541.557 2.115 1 0 KEAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000014959606 561748212 /nfs/dbraw/zinc/74/82/12/561748212.db2.gz LENUCMQPYJPVKQ-FQEVSTJZSA-N -3 0 541.557 2.115 1 0 KEAFRL CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)[O-] ZINC000014976300 561752260 /nfs/dbraw/zinc/75/22/60/561752260.db2.gz CVIOBXUQVJTZCX-LEOXJPRUSA-N -2 0 543.517 2.274 1 0 KEAFRL CC1(C)CC2(CC(C)(C)c3cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc32)c2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc21 ZINC000026172530 561770245 /nfs/dbraw/zinc/77/02/45/561770245.db2.gz KABGKBROZNXJSN-UHFFFAOYSA-N -4 0 660.675 2.062 1 0 KEAFRL O=C([O-])CCC[C@@H]1C=C[C@@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)[O-])n2c(=O)n(Cc3cc(F)ccc3F)c(=O)n21 ZINC000026188168 561772938 /nfs/dbraw/zinc/77/29/38/561772938.db2.gz XKPLHPYYVGWCQU-OIBXWCBGSA-N -2 0 640.621 2.432 1 0 KEAFRL O=C([O-])CCC[C@@H]1C=C[C@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)[O-])n2c(=O)n(Cc3cc(F)ccc3F)c(=O)n21 ZINC000026188178 561773014 /nfs/dbraw/zinc/77/30/14/561773014.db2.gz XKPLHPYYVGWCQU-WTIAFYNJSA-N -2 0 640.621 2.432 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(OC(F)(F)F)c2)C1=O ZINC000026260584 561775415 /nfs/dbraw/zinc/77/54/15/561775415.db2.gz YWRYENXEGWQNML-SFTDATJTSA-N -2 0 605.528 2.364 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000026266967 561776585 /nfs/dbraw/zinc/77/65/85/561776585.db2.gz CQJMJHXIZSNDJW-SFTDATJTSA-N -2 0 589.529 2.485 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(CC2CCCCC2)no1 ZINC000026393113 561786233 /nfs/dbraw/zinc/78/62/33/561786233.db2.gz ZECRXPQWTFVYDW-PMACEKPBSA-N -3 0 552.521 2.433 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)NC(C)(C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026395586 561786914 /nfs/dbraw/zinc/78/69/14/561786914.db2.gz HXUVSTZIEQEVSV-QHCPKHFHSA-N -3 0 633.635 2.110 1 0 KEAFRL CC(=O)N[C@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)NC(C)(C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026395589 561786978 /nfs/dbraw/zinc/78/69/78/561786978.db2.gz HXUVSTZIEQEVSV-HSZRJFAPSA-N -3 0 633.635 2.110 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](Cc3ccc(OCC(=O)[O-])cc3)C(=O)[O-])cc21 ZINC000026396781 561787183 /nfs/dbraw/zinc/78/71/83/561787183.db2.gz LSOGSGBOAXKJEM-QFIPXVFZSA-N -2 0 570.562 2.028 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](Cc3ccc(OCC(=O)[O-])cc3)C(=O)[O-])cc21 ZINC000026396785 561787138 /nfs/dbraw/zinc/78/71/38/561787138.db2.gz LSOGSGBOAXKJEM-JOCHJYFZSA-N -2 0 570.562 2.028 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](Cc3cccc(C(=O)[O-])c3)C(=O)[O-])cc21 ZINC000026397516 561787375 /nfs/dbraw/zinc/78/73/75/561787375.db2.gz ZTTNFWCFWNXNFY-NRFANRHFSA-N -2 0 540.536 2.263 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](Cc3cccc(C(=O)[O-])c3)C(=O)[O-])cc21 ZINC000026397520 561787368 /nfs/dbraw/zinc/78/73/68/561787368.db2.gz ZTTNFWCFWNXNFY-OAQYLSRUSA-N -2 0 540.536 2.263 1 0 KEAFRL CCCCCc1noc([C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1 ZINC000026399568 561787897 /nfs/dbraw/zinc/78/78/97/561787897.db2.gz ARNFYZZEKXLWNP-ROUUACIJSA-N -3 0 526.483 2.043 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCCCC[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000026400574 561788215 /nfs/dbraw/zinc/78/82/15/561788215.db2.gz XHYXSUDDIAGGMO-SFHVURJKSA-N -2 0 556.516 2.060 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CCCCC[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000026400578 561788230 /nfs/dbraw/zinc/78/82/30/561788230.db2.gz XHYXSUDDIAGGMO-GOSISDBHSA-N -2 0 556.516 2.060 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc21 ZINC000026403075 561788868 /nfs/dbraw/zinc/78/88/68/561788868.db2.gz TULQYCVAOPBGRV-NRFANRHFSA-N -2 0 597.588 2.439 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cc21 ZINC000026403079 561788908 /nfs/dbraw/zinc/78/89/08/561788908.db2.gz TULQYCVAOPBGRV-OAQYLSRUSA-N -2 0 597.588 2.439 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c3)cc21 ZINC000026403410 561789104 /nfs/dbraw/zinc/78/91/04/561789104.db2.gz JBIDASYEQDZRTN-NRFANRHFSA-N -2 0 597.588 2.439 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c3)cc21 ZINC000026403414 561789030 /nfs/dbraw/zinc/78/90/30/561789030.db2.gz JBIDASYEQDZRTN-OAQYLSRUSA-N -2 0 597.588 2.439 1 0 KEAFRL NC(=O)[C@H]1CCC=C[C@H]1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)OCc2cccc(N)c2)CCCCC1 ZINC000026403548 561789116 /nfs/dbraw/zinc/78/91/16/561789116.db2.gz YENDXPUMHXTISG-NXCFDTQHSA-N -2 0 657.661 2.333 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c3)cc21 ZINC000026404249 561789343 /nfs/dbraw/zinc/78/93/43/561789343.db2.gz XRJOBHCVBPTLOL-NRFANRHFSA-N -3 0 641.597 2.138 1 0 KEAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c3)cc21 ZINC000026404252 561789347 /nfs/dbraw/zinc/78/93/47/561789347.db2.gz XRJOBHCVBPTLOL-OAQYLSRUSA-N -3 0 641.597 2.138 1 0 KEAFRL CCCCCCc1noc([C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1 ZINC000026469229 561790089 /nfs/dbraw/zinc/79/00/89/561790089.db2.gz JWCZESHICIVDKS-OALUTQOASA-N -3 0 540.510 2.433 1 0 KEAFRL NC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)OCc2cccc(N)c2)CCCCC1 ZINC000026470553 561790442 /nfs/dbraw/zinc/79/04/42/561790442.db2.gz YENDXPUMHXTISG-ZNZIZOMTSA-N -2 0 657.661 2.333 1 0 KEAFRL O=C([O-])[C@@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000026485287 561792380 /nfs/dbraw/zinc/79/23/80/561792380.db2.gz HLRKZJGFBFPUHG-WIYBCGNWSA-N -2 0 529.590 2.382 1 0 KEAFRL O=C([O-])[C@@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000026485294 561792404 /nfs/dbraw/zinc/79/24/04/561792404.db2.gz HLRKZJGFBFPUHG-PPGORRQASA-N -2 0 529.590 2.382 1 0 KEAFRL CCCCCCOc1ccc(C/C=C/[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-])cc1 ZINC000026500836 561795437 /nfs/dbraw/zinc/79/54/37/561795437.db2.gz PCMPIUDIFDBOSL-VFEXHTBZSA-N -2 0 653.795 2.340 1 0 KEAFRL CCCCCCOc1ccc(C/C=C/[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-])cc1 ZINC000026500839 561795443 /nfs/dbraw/zinc/79/54/43/561795443.db2.gz PCMPIUDIFDBOSL-BCHFLJOYSA-N -2 0 653.795 2.340 1 0 KEAFRL CCCCCCOc1ccc(C/C=C/[C@H](SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-])cc1 ZINC000026500842 561795445 /nfs/dbraw/zinc/79/54/45/561795445.db2.gz PCMPIUDIFDBOSL-RBZVOGRGSA-N -2 0 653.795 2.340 1 0 KEAFRL CCCCCCOc1ccc(C/C=C/[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-])cc1 ZINC000026500845 561795436 /nfs/dbraw/zinc/79/54/36/561795436.db2.gz PCMPIUDIFDBOSL-MHJGRQBYSA-N -2 0 653.795 2.340 1 0 KEAFRL CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCC(=O)CCc3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000026575692 561799383 /nfs/dbraw/zinc/79/93/83/561799383.db2.gz WWJNYURDZLBEGF-KOLYVRKVSA-N -3 0 622.664 2.333 1 0 KEAFRL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026578214 561802981 /nfs/dbraw/zinc/80/29/81/561802981.db2.gz VQNBVFSWJQHISD-PGRDOPGGSA-N -2 0 559.535 2.438 1 0 KEAFRL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026578215 561802871 /nfs/dbraw/zinc/80/28/71/561802871.db2.gz VQNBVFSWJQHISD-AVRDEDQJSA-N -2 0 559.535 2.438 1 0 KEAFRL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026578216 561802967 /nfs/dbraw/zinc/80/29/67/561802967.db2.gz VQNBVFSWJQHISD-GCJKJVERSA-N -2 0 559.535 2.438 1 0 KEAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](C)CC ZINC000026578236 561802940 /nfs/dbraw/zinc/80/29/40/561802940.db2.gz XYVDWQKXXNSVGP-MGIIKFKASA-N -2 0 734.851 2.049 1 0 KEAFRL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@@H]3CCC[C@@H]3NC(=O)c3ccc(O)cc3)cc2O)n1 ZINC000026578269 561802989 /nfs/dbraw/zinc/80/29/89/561802989.db2.gz SGCYOAAMNDQWOT-PGRDOPGGSA-N -2 0 559.535 2.438 1 0 KEAFRL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@H]3CCC[C@@H]3NC(=O)c3ccc(O)cc3)cc2O)n1 ZINC000026578270 561802908 /nfs/dbraw/zinc/80/29/08/561802908.db2.gz SGCYOAAMNDQWOT-AVRDEDQJSA-N -2 0 559.535 2.438 1 0 KEAFRL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1 ZINC000026578271 561802880 /nfs/dbraw/zinc/80/28/80/561802880.db2.gz SGCYOAAMNDQWOT-GCJKJVERSA-N -2 0 559.535 2.438 1 0 KEAFRL O=C(N[C@@H]1CCC[C@@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1 ZINC000026578888 561803895 /nfs/dbraw/zinc/80/38/95/561803895.db2.gz DKHPQQRGPHOKBV-UTKZUKDTSA-N -2 0 545.508 2.428 1 0 KEAFRL O=C(N[C@H]1CCC[C@@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1 ZINC000026578889 561803890 /nfs/dbraw/zinc/80/38/90/561803890.db2.gz DKHPQQRGPHOKBV-UWJYYQICSA-N -2 0 545.508 2.428 1 0 KEAFRL O=C(N[C@H]1CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1 ZINC000026578890 561803945 /nfs/dbraw/zinc/80/39/45/561803945.db2.gz DKHPQQRGPHOKBV-LAUBAEHRSA-N -2 0 545.508 2.428 1 0 KEAFRL CC(C)CCC(=O)NC(=O)[C@@H](C)NC(=O)C[C@@H](OP(=O)([O-])[O-])[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000026657517 561809640 /nfs/dbraw/zinc/80/96/40/561809640.db2.gz VNXVOZGOEMVKRY-QDMVCWPOSA-N -2 0 606.698 2.156 1 0 KEAFRL CC(C)CCC(=O)NC(=O)[C@@H](C)NC(=O)C[C@H](OP(=O)([O-])[O-])[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000026657522 561809613 /nfs/dbraw/zinc/80/96/13/561809613.db2.gz VNXVOZGOEMVKRY-VWEIPLKFSA-N -2 0 606.698 2.156 1 0 KEAFRL CCOC(=O)C[C@@H](OP(=O)([O-])[O-])[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000026667620 561811588 /nfs/dbraw/zinc/81/15/88/561811588.db2.gz RZEKWTYNHXVTDE-VKGYTVAMSA-N -2 0 565.645 2.276 1 0 KEAFRL CCOC(=O)C[C@H](OP(=O)([O-])[O-])[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000026667625 561811552 /nfs/dbraw/zinc/81/15/52/561811552.db2.gz RZEKWTYNHXVTDE-FUKQBSRTSA-N -2 0 565.645 2.276 1 0 KEAFRL CCOC(=O)C[C@@H](OP(=O)([O-])[O-])[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000026667630 561811592 /nfs/dbraw/zinc/81/15/92/561811592.db2.gz RZEKWTYNHXVTDE-YDLSIGKMSA-N -2 0 565.645 2.276 1 0 KEAFRL CCOC(=O)C[C@H](OP(=O)([O-])[O-])[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000026667635 561811537 /nfs/dbraw/zinc/81/15/37/561811537.db2.gz RZEKWTYNHXVTDE-ZZTDLJEGSA-N -2 0 565.645 2.276 1 0 KEAFRL CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000026667896 561811560 /nfs/dbraw/zinc/81/15/60/561811560.db2.gz AUCWFRJADHPBDA-UFYCRDLUSA-N -2 0 532.594 2.179 1 0 KEAFRL O=C([O-])CNC(=O)[C@H](c1nccs1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026718217 561814713 /nfs/dbraw/zinc/81/47/13/561814713.db2.gz MUTHRHLHNMVLBW-HXUWFJFHSA-N -2 0 547.482 2.134 1 0 KEAFRL O=C([O-])CNC(=O)[C@@H](c1nccs1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026718221 561814702 /nfs/dbraw/zinc/81/47/02/561814702.db2.gz MUTHRHLHNMVLBW-FQEVSTJZSA-N -2 0 547.482 2.134 1 0 KEAFRL CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000026723753 561815560 /nfs/dbraw/zinc/81/55/60/561815560.db2.gz LMCYZFDDNCBXEA-NLFUWUDLSA-N -2 0 690.687 2.396 1 0 KEAFRL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)COc6ccccc6)[C@H]5SC4)CC3)c(F)cc2c1=O ZINC000026725994 561815900 /nfs/dbraw/zinc/81/59/00/561815900.db2.gz VUMRBSLFZVEYJZ-DLFZDVPBSA-N -2 0 721.720 2.250 1 0 KEAFRL C=C(C(=O)N[C@H](C)C(=O)[O-])N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O)C(=O)[O-] ZINC000026733249 561816941 /nfs/dbraw/zinc/81/69/41/561816941.db2.gz PQPPEZLAWWSUSR-DMHAQPEKSA-N -2 0 656.777 2.435 1 0 KEAFRL CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)C1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026818328 561820695 /nfs/dbraw/zinc/82/06/95/561820695.db2.gz AWWTVJDPBUTQJS-DEJKCJRPSA-N -2 0 624.776 2.163 1 0 KEAFRL O=C([O-])CC[C@H](NC(=O)c1ccc(N(CCF)Cc2ccc3nc(CF)[nH]c(=O)c3c2)cc1)C(=O)[O-] ZINC000026828910 561822650 /nfs/dbraw/zinc/82/26/50/561822650.db2.gz XRNHFJOBXRIIHD-IBGZPJMESA-N -2 0 502.474 2.417 1 0 KEAFRL Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3F)cc2c(=O)[nH]1 ZINC000026829961 561822738 /nfs/dbraw/zinc/82/27/38/561822738.db2.gz NJTATZJIUGHDRY-IBGZPJMESA-N -2 0 502.474 2.395 1 0 KEAFRL COCCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026833745 561823569 /nfs/dbraw/zinc/82/35/69/561823569.db2.gz BTQKCPSKQILXRA-QFIPXVFZSA-N -2 0 510.547 2.322 1 0 KEAFRL Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c3)cc2c(=O)[nH]1 ZINC000026835062 561824098 /nfs/dbraw/zinc/82/40/98/561824098.db2.gz GEAIKQKORIAWLH-FQEVSTJZSA-N -2 0 502.474 2.395 1 0 KEAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(CCC(=O)[O-])C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000026837054 561824701 /nfs/dbraw/zinc/82/47/01/561824701.db2.gz IMHMKGPHRKOUQG-NRFANRHFSA-N -2 0 645.662 2.482 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000027102270 561838993 /nfs/dbraw/zinc/83/89/93/561838993.db2.gz ATTZUIWVKJIUFV-KYJUHHDHSA-N -2 0 709.737 2.287 1 0 KEAFRL CC(=O)N[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000027105159 561839847 /nfs/dbraw/zinc/83/98/47/561839847.db2.gz ATTZUIWVKJIUFV-IHLOFXLRSA-N -2 0 709.737 2.287 1 0 KEAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccc(C(F)(F)C(=O)[O-])cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000027109229 561840990 /nfs/dbraw/zinc/84/09/90/561840990.db2.gz NLLHKIHZRXWCPN-IZLXSDGUSA-N -2 0 737.757 2.056 1 0 KEAFRL 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)CCCCCC(=O)[O-] ZINC000027179160 561841493 /nfs/dbraw/zinc/84/14/93/561841493.db2.gz GILXKLDTLWLQFE-ORYMTKCHSA-N -2 0 734.851 2.420 1 0 KEAFRL CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)[O-])cc1OC(C)=O ZINC000027188027 561843098 /nfs/dbraw/zinc/84/30/98/561843098.db2.gz RMUUAKSNUFVKKT-FKIIEXRGSA-N -2 0 642.522 2.107 1 0 KEAFRL CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)[O-])cc1OC(C)=O ZINC000027188033 561843066 /nfs/dbraw/zinc/84/30/66/561843066.db2.gz RMUUAKSNUFVKKT-PMTCXZIRSA-N -2 0 642.522 2.107 1 0 KEAFRL CC(=O)Oc1ccc(/C=C/C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)[O-])cc1OC(C)=O ZINC000027188037 561843085 /nfs/dbraw/zinc/84/30/85/561843085.db2.gz RMUUAKSNUFVKKT-ZLSKSLEJSA-N -2 0 642.522 2.107 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCCCC1CCCCC1 ZINC000027200964 561845209 /nfs/dbraw/zinc/84/52/09/561845209.db2.gz LVLZYIYWUYKRKG-VXKWHMMOSA-N -3 0 555.565 2.032 1 0 KEAFRL Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(OCc2ccccc2)n1 ZINC000027304908 561849509 /nfs/dbraw/zinc/84/95/09/561849509.db2.gz OEHFBDHKRLMANV-IBGZPJMESA-N -2 0 531.529 2.241 1 0 KEAFRL Cc1c(CN(C)c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c3ccccc32)cnc2nc(N)nc(N)c12 ZINC000027406403 561855489 /nfs/dbraw/zinc/85/54/89/561855489.db2.gz FUEOTVYXJAUQJI-GOSISDBHSA-N -2 0 517.546 2.335 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(C[C@@H]2C=CC(C)=CC2(C)C)no1 ZINC000027410055 561856108 /nfs/dbraw/zinc/85/61/08/561856108.db2.gz PZBDFIGGQZHXBN-BVSLBCMMSA-N -2 0 589.586 2.412 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(C[C@H]2C=CC(C)=CC2(C)C)no1 ZINC000027410059 561856164 /nfs/dbraw/zinc/85/61/64/561856164.db2.gz PZBDFIGGQZHXBN-HJNYFJLDSA-N -2 0 589.586 2.412 1 0 KEAFRL Cc1c(CNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c3ccccc23)cnc2nc(N)nc(N)c12 ZINC000027417309 561857189 /nfs/dbraw/zinc/85/71/89/561857189.db2.gz VOXNCVSPECDEHH-GOSISDBHSA-N -2 0 503.519 2.311 1 0 KEAFRL CCC(CC)NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000027417362 561857215 /nfs/dbraw/zinc/85/72/15/561857215.db2.gz YENLCWWOFXIPIH-QOAPGFADSA-N -2 0 639.791 2.052 1 0 KEAFRL CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c2ccccc21 ZINC000027420279 561857566 /nfs/dbraw/zinc/85/75/66/561857566.db2.gz ZIKICSUHCKDDBA-GOSISDBHSA-N -2 0 503.519 2.027 1 0 KEAFRL CCCCN(CCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(C)C ZINC000027431673 561859460 /nfs/dbraw/zinc/85/94/60/561859460.db2.gz NZEWVZPKBCYGKR-YGOYIFOWSA-N -2 0 584.651 2.280 1 0 KEAFRL O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[N-]c3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c43)cc2)cc1 ZINC000027551321 561868045 /nfs/dbraw/zinc/86/80/45/561868045.db2.gz AWVMSVMBQAYZPL-UHFFFAOYSA-N -5 0 679.706 2.294 1 0 KEAFRL O=C([O-])C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cn1)C(=O)CSCc1ccccc1Cl ZINC000027555574 561869476 /nfs/dbraw/zinc/86/94/76/561869476.db2.gz QGUFFLIQTMLQTG-IBGZPJMESA-N -2 0 623.065 2.088 1 0 KEAFRL COc1ccc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)[O-])cc1OC ZINC000027557395 561869905 /nfs/dbraw/zinc/86/99/05/561869905.db2.gz RGOMVNKIYVYICF-DWFIKXSISA-N -2 0 530.482 2.440 1 0 KEAFRL COc1ccc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)[O-])cc1OC ZINC000027557397 561869897 /nfs/dbraw/zinc/86/98/97/561869897.db2.gz RGOMVNKIYVYICF-YWFLIFBTSA-N -2 0 530.482 2.440 1 0 KEAFRL COc1ccc(/C=C/C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)[O-])cc1OC ZINC000027557398 561869872 /nfs/dbraw/zinc/86/98/72/561869872.db2.gz RGOMVNKIYVYICF-GGFGCWMSSA-N -2 0 530.482 2.440 1 0 KEAFRL O=C([O-])C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)nc1)C(=O)CSCc1ccccc1Cl ZINC000027558682 561870108 /nfs/dbraw/zinc/87/01/08/561870108.db2.gz NAJZBQCCBCKDIT-IBGZPJMESA-N -2 0 623.065 2.088 1 0 KEAFRL CC(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000027559719 561870454 /nfs/dbraw/zinc/87/04/54/561870454.db2.gz MWEWSHNGVWABKG-SVBPBHIXSA-N -3 0 637.626 2.365 1 0 in-vivo KEAFRL CSCC[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](CCSC)C(=O)[O-] ZINC000027621434 561872580 /nfs/dbraw/zinc/87/25/80/561872580.db2.gz QCXMKACQWGLSMU-QVPFTJSCSA-N -2 0 680.842 2.208 1 0 KEAFRL CSCC[C@@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](CCSC)C(=O)[O-] ZINC000027621439 561872583 /nfs/dbraw/zinc/87/25/83/561872583.db2.gz QCXMKACQWGLSMU-BQXGFVACSA-N -2 0 680.842 2.208 1 0 KEAFRL CSCC[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](CCSC)C(=O)[O-] ZINC000027621445 561872520 /nfs/dbraw/zinc/87/25/20/561872520.db2.gz QCXMKACQWGLSMU-BXZOIBFVSA-N -2 0 680.842 2.208 1 0 KEAFRL Cc1c(CNc2ccc(C(=O)N[C@@H](CCCNC(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc2)cnc2nc(N)nc(N)c12 ZINC000027626189 561873102 /nfs/dbraw/zinc/87/31/02/561873102.db2.gz IAVQJNSRTDVUJY-NRFANRHFSA-N -2 0 586.609 2.201 1 0 KEAFRL Cc1c(CNc2ccc(C(=O)N[C@H](CCCNC(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc2)cnc2nc(N)nc(N)c12 ZINC000027626195 561873145 /nfs/dbraw/zinc/87/31/45/561873145.db2.gz IAVQJNSRTDVUJY-OAQYLSRUSA-N -2 0 586.609 2.201 1 0 KEAFRL CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)[O-])C(C)C ZINC000027628698 561873487 /nfs/dbraw/zinc/87/34/87/561873487.db2.gz MMQISBUAJBZUGQ-MUJQFDPKSA-N -2 0 616.708 2.014 1 0 KEAFRL CC(C)[C@@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)[O-])C(C)C ZINC000027628704 561873478 /nfs/dbraw/zinc/87/34/78/561873478.db2.gz MMQISBUAJBZUGQ-FZFXNXQRSA-N -2 0 616.708 2.014 1 0 KEAFRL CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)[O-])C(C)C ZINC000027628710 561873495 /nfs/dbraw/zinc/87/34/95/561873495.db2.gz MMQISBUAJBZUGQ-BNNSEFEDSA-N -2 0 616.708 2.014 1 0 KEAFRL Cc1c(CCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c3ccccc23)cnc2nc(N)nc(N)c12 ZINC000027657885 561878343 /nfs/dbraw/zinc/87/83/43/561878343.db2.gz HYOWZQLYSQNNHJ-IBGZPJMESA-N -2 0 502.531 2.484 1 0 KEAFRL 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YRKZDONPVFEWNN-QKVSQZBWSA-N -2 0 659.839 2.343 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000085552256 574416658 /nfs/dbraw/zinc/41/66/58/574416658.db2.gz GDNGOAUIUTXUES-KDAFDDEOSA-N -2 0 568.704 2.394 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000085552258 574416657 /nfs/dbraw/zinc/41/66/57/574416657.db2.gz GDNGOAUIUTXUES-BWGRGVIUSA-N -2 0 568.704 2.394 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C ZINC000085552277 574416654 /nfs/dbraw/zinc/41/66/54/574416654.db2.gz LKTXOQJJFLAZRW-KXNIVZSWSA-N -2 0 595.777 2.195 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085552279 574416661 /nfs/dbraw/zinc/41/66/61/574416661.db2.gz NNEIBJNHWVDJBA-ISDMSBJLSA-N -2 0 568.704 2.394 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085552281 574416653 /nfs/dbraw/zinc/41/66/53/574416653.db2.gz NNEIBJNHWVDJBA-IZQIFNFFSA-N -2 0 568.704 2.394 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085552284 574416652 /nfs/dbraw/zinc/41/66/52/574416652.db2.gz NNEIBJNHWVDJBA-UFDXSFTFSA-N -2 0 568.704 2.394 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085552287 574416655 /nfs/dbraw/zinc/41/66/55/574416655.db2.gz NNEIBJNHWVDJBA-GYSLYLNXSA-N -2 0 568.704 2.394 1 0 endogenous,in-man KEAFRL CCCCC[C@H](O)C[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C(=O)CC[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589441 571784621 /nfs/dbraw/zinc/78/46/21/571784621.db2.gz FRARAXHWXSZZOK-PLNNEKOZSA-N -2 0 643.800 2.094 1 0 endogenous,in-man KEAFRL CCCCC[C@H](O)C[C@@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C(=O)CC[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589446 571784904 /nfs/dbraw/zinc/78/49/04/571784904.db2.gz FRARAXHWXSZZOK-LPPSRKMISA-N -2 0 643.800 2.094 1 0 endogenous,in-man KEAFRL CCCCC[C@@H](O)/C=C/[C@H]1[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000085589493 571784813 /nfs/dbraw/zinc/78/48/13/571784813.db2.gz HXBAELAEMDXAJM-IWFCOUHTSA-N -2 0 643.800 2.094 1 0 endogenous,in-man KEAFRL CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])C(=O)C[C@@H]1SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000085589497 571784760 /nfs/dbraw/zinc/78/47/60/571784760.db2.gz HXBAELAEMDXAJM-OWJQTRORSA-N -2 0 643.800 2.094 1 0 endogenous,in-man KEAFRL CC(C)C[C@@H](NC(=O)Cc1cccc2ccccc21)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095536500 562753883 /nfs/dbraw/zinc/75/38/83/562753883.db2.gz SDTNBULPMZASRA-RRRLCFQXSA-N -2 0 789.927 2.471 1 0 KEAFRL CC(C)C[C@H](NC(=O)Cc1cccc2ccccc21)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095536501 562753877 /nfs/dbraw/zinc/75/38/77/562753877.db2.gz SDTNBULPMZASRA-CHJPQSKWSA-N -2 0 789.927 2.471 1 0 KEAFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O ZINC000095540739 562755960 /nfs/dbraw/zinc/75/59/60/562755960.db2.gz HSJQIFPVOYYKIU-DTXPUJKBSA-N -3 0 746.770 2.419 1 0 KEAFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)CCc1ccccc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 ZINC000095541635 562756243 /nfs/dbraw/zinc/75/62/43/562756243.db2.gz PMOPEUBCXAQQOA-YCQMHQQFSA-N -2 0 832.892 2.263 1 0 KEAFRL Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])CO[C@H]2C=C[C@@H](n3cnc4c3ncnc4N)C2)C1 ZINC000095541842 562756355 /nfs/dbraw/zinc/75/63/55/562756355.db2.gz FHAGYNIFEVPJDX-SYMSYNOKSA-N -4 0 764.419 2.139 1 0 KEAFRL Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])CO[C@@H]2C=C[C@@H](n3cnc4c3ncnc4N)C2)C1 ZINC000095541843 562756395 /nfs/dbraw/zinc/75/63/95/562756395.db2.gz FHAGYNIFEVPJDX-FPCVCCKLSA-N -4 0 764.419 2.139 1 0 KEAFRL Nc1ncnc2c1ncn2[C@H]1C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])CO[C@H]2C=C[C@@H](n3cnc4c3ncnc4N)C2)C1 ZINC000095541844 562756379 /nfs/dbraw/zinc/75/63/79/562756379.db2.gz FHAGYNIFEVPJDX-FZKCQIBNSA-N -4 0 764.419 2.139 1 0 KEAFRL Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])CO[C@H]2C=C[C@@H](n3cnc4c3ncnc4N)C2)C1 ZINC000095541845 562756372 /nfs/dbraw/zinc/75/63/72/562756372.db2.gz FHAGYNIFEVPJDX-WCVJEAGWSA-N -4 0 764.419 2.139 1 0 KEAFRL CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095542449 562756740 /nfs/dbraw/zinc/75/67/40/562756740.db2.gz PMIVOVLKFBOQEE-QSOPEXJISA-N -2 0 768.868 2.245 1 0 KEAFRL CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)[O-])cc1)C(C)C ZINC000095542481 562756757 /nfs/dbraw/zinc/75/67/57/562756757.db2.gz GZHNFIRTIORJKC-CLVZOXNHSA-N -2 0 809.958 2.196 1 0 KEAFRL COCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000095543218 562757150 /nfs/dbraw/zinc/75/71/50/562757150.db2.gz RNOYIBWKKFGGTB-IDTAVKCVSA-N -4 0 760.298 2.134 1 0 KEAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C1(C(=O)[O-])CCCC1)C(=O)[O-] ZINC000095545787 562758241 /nfs/dbraw/zinc/75/82/41/562758241.db2.gz KHGXQGMNQMAHKJ-QSAKORRRSA-N -2 0 798.979 2.143 1 0 KEAFRL CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-])c(CC(=O)[O-])c2CCC(=O)[O-])c1CC(=O)[O-] ZINC000095546460 562758480 /nfs/dbraw/zinc/75/84/80/562758480.db2.gz RZIRDZBEMCELBE-UHFFFAOYSA-N -7 0 810.810 2.386 1 0 KEAFRL CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@H](O)CC(=O)N[C@H](C(=O)[O-])C(C)C)[C@H](C)CC ZINC000095548163 562759134 /nfs/dbraw/zinc/75/91/34/562759134.db2.gz AZMVGFZDGMMMJI-VRMYKXNDSA-N -2 0 774.913 2.211 1 0 KEAFRL CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)CC(=O)N[C@H](C(=O)[O-])C(C)C)[C@H](C)CC ZINC000095548164 562759120 /nfs/dbraw/zinc/75/91/20/562759120.db2.gz AZMVGFZDGMMMJI-NSRBHMDWSA-N -2 0 774.913 2.211 1 0 KEAFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)CCc1ccccc1)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 ZINC000095557054 562762025 /nfs/dbraw/zinc/76/20/25/562762025.db2.gz PMOPEUBCXAQQOA-KLRGBJJVSA-N -2 0 832.892 2.263 1 0 KEAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000095558275 562762415 /nfs/dbraw/zinc/76/24/15/562762415.db2.gz GGMYTHQKZOPJLP-QTCLOYSTSA-N -2 0 810.905 2.342 1 0 KEAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000095558289 562762390 /nfs/dbraw/zinc/76/23/90/562762390.db2.gz GGMYTHQKZOPJLP-NKQVFBKYSA-N -2 0 810.905 2.342 1 0 KEAFRL CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000095558353 562762438 /nfs/dbraw/zinc/76/24/38/562762438.db2.gz GGMYTHQKZOPJLP-JHMFZKJSSA-N -2 0 810.905 2.342 1 0 KEAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000095563207 562763895 /nfs/dbraw/zinc/76/38/95/562763895.db2.gz GGMYTHQKZOPJLP-RQHHOXKYSA-N -2 0 810.905 2.342 1 0 KEAFRL Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])[nH]n1 ZINC000095586324 562773953 /nfs/dbraw/zinc/77/39/53/562773953.db2.gz INCLJDAWZYNECU-DQXHVOOISA-N -2 0 700.734 2.465 1 0 KEAFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)([O-])c1ccc(Br)cc1 ZINC000095595470 562776691 /nfs/dbraw/zinc/77/66/91/562776691.db2.gz RXBMEHOLQJITJI-LEOXJPRUSA-N -3 0 707.471 2.043 1 0 in-vitro KEAFRL CC(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1cccc2c1N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C2 ZINC000095602590 562780162 /nfs/dbraw/zinc/78/01/62/562780162.db2.gz GCYKOCDHMOCFOC-AWCRTANDSA-N -2 0 668.707 2.263 1 0 KEAFRL CC(C)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)(C)C)C(=O)[O-])C(C)C ZINC000095608280 562783456 /nfs/dbraw/zinc/78/34/56/562783456.db2.gz VNGRQBFLAZNLHJ-XGQIDOAOSA-N -2 0 823.001 2.298 1 0 KEAFRL CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](CCC(=O)N(C)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(=O)[O-] ZINC000095610719 562784559 /nfs/dbraw/zinc/78/45/59/562784559.db2.gz ZRRXSNWIIULVFK-ZWXWNXNYSA-N -2 0 757.926 2.452 1 0 KEAFRL COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095612183 562785317 /nfs/dbraw/zinc/78/53/17/562785317.db2.gz DLCLSCORHBVRJP-MASCHLQQSA-N -2 0 763.886 2.056 1 0 KEAFRL COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095613775 562786495 /nfs/dbraw/zinc/78/64/95/562786495.db2.gz DLCLSCORHBVRJP-ABTFIVDISA-N -2 0 763.886 2.056 1 0 KEAFRL Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O[P@](=O)([O-])CO[C@@H]3C=C[C@H](n4cnc5c4ncnc5N)C3)C2)c(=O)[nH]1 ZINC000095615881 562787615 /nfs/dbraw/zinc/78/76/15/562787615.db2.gz NKPRWCFQIJMYLJ-YJNKXOJESA-N -4 0 814.426 2.136 1 0 KEAFRL Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O[P@](=O)([O-])CO[C@@H]3C=C[C@@H](n4cnc5c4ncnc5N)C3)C2)c(=O)[nH]1 ZINC000095615882 562787622 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CC(C)COC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000095617340 562787966 /nfs/dbraw/zinc/78/79/66/562787966.db2.gz YDEOLGRDDJAFQS-IRGGMKSGSA-N -2 0 803.738 2.143 1 0 KEAFRL O=C([O-])C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(-c5nc(=O)o[n-]5)cc4)OC3=O)cc2)CC1 ZINC000096271561 562793809 /nfs/dbraw/zinc/79/38/09/562793809.db2.gz GZTPZSKNKZVAKJ-HXUWFJFHSA-N -2 0 507.503 2.086 1 0 KEAFRL O=C([O-])C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(-c5nc(=O)o[n-]5)cc4)OC3=O)cc2)CC1 ZINC000096271562 562793847 /nfs/dbraw/zinc/79/38/47/562793847.db2.gz GZTPZSKNKZVAKJ-FQEVSTJZSA-N -2 0 507.503 2.086 1 0 KEAFRL CO[C@H]1O[C@H](COCCCSCC(=O)[O-])[C@@H](OCCCSCC(=O)[O-])[C@@H](OCCCSCC(=O)[O-])[C@H]1OCCCSCC(=O)[O-] ZINC000096902935 562797723 /nfs/dbraw/zinc/79/77/23/562797723.db2.gz NSYYSOMQXGIQTK-JBBGTQHFSA-N -4 0 722.919 2.362 1 0 KEAFRL 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/nfs/dbraw/zinc/86/16/08/571861608.db2.gz JZLKXIMBAHDSBJ-LBMFQBEESA-N -2 0 545.695 2.392 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@]12C ZINC000261495063 571861563 /nfs/dbraw/zinc/86/15/63/571861563.db2.gz JZLKXIMBAHDSBJ-LQXCWYALSA-N -2 0 545.695 2.392 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000261496953 571862447 /nfs/dbraw/zinc/86/24/47/571862447.db2.gz LKTXOQJJFLAZRW-BFMUWOGUSA-N -2 0 595.777 2.195 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000261496954 571862247 /nfs/dbraw/zinc/86/22/47/571862247.db2.gz LKTXOQJJFLAZRW-HKCJKQQASA-N -2 0 595.777 2.195 1 0 endogenous,in-man KEAFRL C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C ZINC000261496955 571862230 /nfs/dbraw/zinc/86/22/30/571862230.db2.gz LKTXOQJJFLAZRW-ZONXZLKDSA-N -2 0 595.777 2.195 1 0 endogenous,in-man KEAFRL COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000473096395 562897879 /nfs/dbraw/zinc/89/78/79/562897879.db2.gz ZAYWCPWPNQTOJO-UHFFFAOYSA-N -2 0 564.594 2.264 1 0 KEAFRL COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c(OC)c2)cc1 ZINC000473104887 562898155 /nfs/dbraw/zinc/89/81/55/562898155.db2.gz PHZBSENPMPRYCX-UHFFFAOYSA-N -2 0 594.620 2.272 1 0 KEAFRL COc1ncc(-c2ccc3nc(=NC(=O)NCC(=O)N4CCCCC4)[n-]n3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000473105315 562898211 /nfs/dbraw/zinc/89/82/11/562898211.db2.gz SCGUAQOLNATAPZ-UHFFFAOYSA-N -2 0 582.618 2.296 1 0 KEAFRL CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(COP(=O)([O-])[O-])C4CC4)ccc3C)c2c1C ZINC000473112452 562898685 /nfs/dbraw/zinc/89/86/85/562898685.db2.gz DVRWAAOPIWKBRE-UHFFFAOYSA-N -2 0 516.495 2.323 1 0 KEAFRL CCCN(COP(=O)([O-])[O-])C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C ZINC000473115275 562899015 /nfs/dbraw/zinc/89/90/15/562899015.db2.gz RGPOSVOMCRHDNU-UHFFFAOYSA-N -2 0 516.495 2.323 1 0 KEAFRL CC(=O)N[C@@H](CSC(=S)[N-]c1ccc(C)c([N-]C(=S)SC[C@H](NC(C)=O)C(=O)[O-])c1)C(=O)[O-] ZINC000653762733 562911459 /nfs/dbraw/zinc/91/14/59/562911459.db2.gz CZVKXDXMYIXBDA-GJZGRUSLSA-N -4 0 532.691 2.034 1 0 KEAFRL NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000653887844 562917080 /nfs/dbraw/zinc/91/70/80/562917080.db2.gz UVMSRZSQDQTMKV-GOTSBHOMSA-N -4 0 705.491 2.329 1 0 KEAFRL CC(C)C[C@@H](C(=O)[O-])N(Cc1cccc(CN([C@@H](CC(C)C)C(=O)[O-])S(C)(=O)=O)c1)S(C)(=O)=O ZINC000012472851 561710841 /nfs/dbraw/zinc/71/08/41/561710841.db2.gz KICCRFYMEPGVFI-PMACEKPBSA-N -2 0 520.670 2.208 3 0 KEAFRL