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)c2ccc3ncn([N-]C(=O)CNc4cc(OC)ccc4OC)c(=O)c3c2)c1 ZINC000001651079 561678493 /nfs/dbraw/zinc/67/84/93/561678493.db2.gz BONRGSXYWWXQEB-UHFFFAOYSA-N -2 3 569.596 2.414 1 0 KEAFHL O=C([O-])c1nc(-c2cscc2NC(=O)[N-]S(=O)(=O)c2ccccc2Br)[nH]c(=O)c1[O-] ZINC000003582073 561681832 /nfs/dbraw/zinc/68/18/32/561681832.db2.gz VXFXIBJWAUFCOS-UHFFFAOYSA-N -3 3 515.323 2.175 1 0 KEAFHL O=C([O-])c1nc(-c2cscc2NC(=O)[N-]S(=O)(=O)c2cccc(Br)c2)[nH]c(=O)c1[O-] ZINC000003582083 561681886 /nfs/dbraw/zinc/68/18/86/561681886.db2.gz RRSGSZHKHRCKLY-UHFFFAOYSA-N -3 3 515.323 2.175 1 0 KEAFHL Cc1cccc2nc(C(F)(F)c3nc4ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc4n3C)[nH]c21 ZINC000003587582 561681989 /nfs/dbraw/zinc/68/19/89/561681989.db2.gz GTAGQWZRDZYUJC-AWEZNQCLSA-N -3 3 507.390 2.259 1 0 KEAFHL Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc4n3C)nc21 ZINC000003587582 561681987 /nfs/dbraw/zinc/68/19/87/561681987.db2.gz GTAGQWZRDZYUJC-AWEZNQCLSA-N -3 3 507.390 2.259 1 0 KEAFHL Cc1cccc2nc(C(F)(F)c3nc4ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc4n3C)[nH]c21 ZINC000003587589 561681895 /nfs/dbraw/zinc/68/18/95/561681895.db2.gz GTAGQWZRDZYUJC-CQSZACIVSA-N -3 3 507.390 2.259 1 0 KEAFHL Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc4n3C)nc21 ZINC000003587589 561681893 /nfs/dbraw/zinc/68/18/93/561681893.db2.gz GTAGQWZRDZYUJC-CQSZACIVSA-N -3 3 507.390 2.259 1 0 KEAFHL Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1C(F)(F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000003587609 561681828 /nfs/dbraw/zinc/68/18/28/561681828.db2.gz HZUFEHWVBMIVMI-ZDUSSCGKSA-N -3 3 529.343 2.229 1 0 KEAFHL Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1C(F)(F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000003587617 561681964 /nfs/dbraw/zinc/68/19/64/561681964.db2.gz HZUFEHWVBMIVMI-CYBMUJFWSA-N -3 3 529.343 2.229 1 0 KEAFHL Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)c(F)cc2[nH]1 ZINC000003587626 561681856 /nfs/dbraw/zinc/68/18/56/561681856.db2.gz DHJSFQWAEHBTIR-AWEZNQCLSA-N -3 3 529.343 2.229 1 0 KEAFHL Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)c(F)cc2[nH]1 ZINC000003587634 561681904 /nfs/dbraw/zinc/68/19/04/561681904.db2.gz DHJSFQWAEHBTIR-CQSZACIVSA-N -3 3 529.343 2.229 1 0 KEAFHL Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1[C@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587744 561681924 /nfs/dbraw/zinc/68/19/24/561681924.db2.gz CVOFRTRGRUZDMM-SMDDNHRTSA-N -3 3 529.343 2.287 1 0 KEAFHL Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1[C@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587751 561682003 /nfs/dbraw/zinc/68/20/03/561682003.db2.gz CVOFRTRGRUZDMM-BXUZGUMPSA-N -3 3 529.343 2.287 1 0 KEAFHL Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587758 561681932 /nfs/dbraw/zinc/68/19/32/561681932.db2.gz CVOFRTRGRUZDMM-FZMZJTMJSA-N -3 3 529.343 2.287 1 0 KEAFHL Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587764 561681872 /nfs/dbraw/zinc/68/18/72/561681872.db2.gz CVOFRTRGRUZDMM-RISCZKNCSA-N -3 3 529.343 2.287 1 0 KEAFHL Cn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587985 561682059 /nfs/dbraw/zinc/68/20/59/561682059.db2.gz PMFIMEQVXBHDGJ-HNNXBMFYSA-N -3 3 525.380 2.420 1 0 KEAFHL Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587985 561682058 /nfs/dbraw/zinc/68/20/58/561682058.db2.gz PMFIMEQVXBHDGJ-HNNXBMFYSA-N -3 3 525.380 2.420 1 0 KEAFHL Cn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587995 561682080 /nfs/dbraw/zinc/68/20/80/561682080.db2.gz PMFIMEQVXBHDGJ-OAHLLOKOSA-N -3 3 525.380 2.420 1 0 KEAFHL Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000003587995 561682079 /nfs/dbraw/zinc/68/20/79/561682079.db2.gz PMFIMEQVXBHDGJ-OAHLLOKOSA-N -3 3 525.380 2.420 1 0 KEAFHL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CN1C(=O)c2cccc3cccc(c32)C1=O)P(=O)([O-])[O-] ZINC000003930582 561687384 /nfs/dbraw/zinc/68/73/84/561687384.db2.gz QRJYECFKPGZJHZ-SDHOMARFSA-N -2 3 594.605 2.417 1 0 KEAFHL C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000003931866 561687604 /nfs/dbraw/zinc/68/76/04/561687604.db2.gz YBWYWAKHFAQOOQ-GBSAAQIZSA-N -4 3 531.435 2.305 1 0 KEAFHL O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2ccccc2[O-])c([O-])c1)c1ccc(O)cc1 ZINC000013474177 561714472 /nfs/dbraw/zinc/71/44/72/561714472.db2.gz SDXJATDGAWWJQA-AUSIDOKSSA-N -2 3 506.511 2.447 1 0 KEAFHL Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860259 561734442 /nfs/dbraw/zinc/73/44/42/561734442.db2.gz SMJTYLAXVKJYOO-ZFWWWQNUSA-N -3 3 511.353 2.147 1 0 KEAFHL Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1[C@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860260 561734506 /nfs/dbraw/zinc/73/45/06/561734506.db2.gz SMJTYLAXVKJYOO-DZGCQCFKSA-N -3 3 511.353 2.147 1 0 KEAFHL Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860261 561734456 /nfs/dbraw/zinc/73/44/56/561734456.db2.gz SMJTYLAXVKJYOO-HIFRSBDPSA-N -3 3 511.353 2.147 1 0 KEAFHL Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1[C@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860262 561734435 /nfs/dbraw/zinc/73/44/35/561734435.db2.gz SMJTYLAXVKJYOO-UKRRQHHQSA-N -3 3 511.353 2.147 1 0 KEAFHL Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)ccc2[nH]1 ZINC000013860265 561734529 /nfs/dbraw/zinc/73/45/29/561734529.db2.gz LHHHQBUTWYAROZ-AWEZNQCLSA-N -3 3 511.353 2.090 1 0 KEAFHL Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)ccc2[nH]1 ZINC000013860266 561734501 /nfs/dbraw/zinc/73/45/01/561734501.db2.gz LHHHQBUTWYAROZ-CQSZACIVSA-N -3 3 511.353 2.090 1 0 KEAFHL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CN1C(=O)c2cccc3cccc(c32)C1=O)P(=O)([O-])[O-] ZINC000014276163 561738857 /nfs/dbraw/zinc/73/88/57/561738857.db2.gz QRJYECFKPGZJHZ-CCDWMCETSA-N -2 3 594.605 2.417 1 0 KEAFHL O=C([O-])C[C@H](NC(=O)c1cc(C[N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)on1)C(=O)CSCc1ccccc1Cl ZINC000014942806 561740363 /nfs/dbraw/zinc/74/03/63/561740363.db2.gz WMIODZZRGICKHN-SFHVURJKSA-N -3 3 612.038 2.286 1 0 KEAFHL O=C([O-])c1ccccc1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000014944107 561742112 /nfs/dbraw/zinc/74/21/12/561742112.db2.gz KPJDEGAKXAUVAC-NFBKMPQASA-N -3 3 534.521 2.440 1 0 KEAFHL O=C([O-])c1ccccc1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944107 561742110 /nfs/dbraw/zinc/74/21/10/561742110.db2.gz KPJDEGAKXAUVAC-NFBKMPQASA-N -2 3 534.521 2.440 1 0 KEAFHL COc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000014944145 561742144 /nfs/dbraw/zinc/74/21/44/561742144.db2.gz DJAPDSARPFNANQ-XMSQKQJNSA-N -3 3 536.537 2.456 1 0 KEAFHL COc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944145 561742142 /nfs/dbraw/zinc/74/21/42/561742142.db2.gz DJAPDSARPFNANQ-XMSQKQJNSA-N -2 3 536.537 2.456 1 0 KEAFHL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc([O-])cc3)cc2[O-])n1 ZINC000014944161 561742325 /nfs/dbraw/zinc/74/23/25/561742325.db2.gz SGCYOAAMNDQWOT-XMSQKQJNSA-N -4 3 559.535 2.438 1 0 KEAFHL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2[O-])n1 ZINC000014944161 561742324 /nfs/dbraw/zinc/74/23/24/561742324.db2.gz SGCYOAAMNDQWOT-XMSQKQJNSA-N -3 3 559.535 2.438 1 0 KEAFHL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000014944164 561742346 /nfs/dbraw/zinc/74/23/46/561742346.db2.gz VQNBVFSWJQHISD-XMSQKQJNSA-N -4 3 559.535 2.438 1 0 KEAFHL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944164 561742345 /nfs/dbraw/zinc/74/23/45/561742345.db2.gz VQNBVFSWJQHISD-XMSQKQJNSA-N -3 3 559.535 2.438 1 0 KEAFHL CC(C)[C@H]([N-]C(=O)C([O-])(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1 ZINC000014947292 561744581 /nfs/dbraw/zinc/74/45/81/561744581.db2.gz MRRFYSGODXBRSE-BBRMVZONSA-N -3 3 546.486 2.445 1 0 KEAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3[O-])[nH]c2c1 ZINC000016051804 561753727 /nfs/dbraw/zinc/75/37/27/561753727.db2.gz JCBJULMYEXYZRC-CQSZACIVSA-N -2 3 532.513 2.403 1 0 in-vitro KEAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3[O-])nc2c1 ZINC000016051804 561753726 /nfs/dbraw/zinc/75/37/26/561753726.db2.gz JCBJULMYEXYZRC-CQSZACIVSA-N -2 3 532.513 2.403 1 0 in-vitro KEAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1[O-] ZINC000025421987 561762721 /nfs/dbraw/zinc/76/27/21/561762721.db2.gz WJZRAVQJGGLRCV-XCZPVHLTSA-N -2 3 596.706 2.481 1 0 KEAFHL CCCOc1ccc(S(=O)(=O)N2CCC(P(=O)([O-])[O-])CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1 ZINC000026185377 561772475 /nfs/dbraw/zinc/77/24/75/561772475.db2.gz UVGITDAEOIEWAN-UHFFFAOYSA-N -2 3 553.578 2.396 1 0 KEAFHL [NH3+]C[C@H]1C[C@@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)[C@@H](NC(=O)c2ccc([O-])cc2)C1 ZINC000026249152 561773802 /nfs/dbraw/zinc/77/38/02/561773802.db2.gz BPNNZZBLGSVSAA-CBJTVTONSA-N -4 3 550.520 2.131 1 0 KEAFHL [NH3+]C[C@H]1C[C@@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)[C@@H](NC(=O)c2ccc(O)cc2)C1 ZINC000026249152 561773800 /nfs/dbraw/zinc/77/38/00/561773800.db2.gz BPNNZZBLGSVSAA-CBJTVTONSA-N -3 3 550.520 2.131 1 0 KEAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@H](CO)C[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026249166 561773714 /nfs/dbraw/zinc/77/37/14/561773714.db2.gz CKJRKRPDNLRZPQ-CBJTVTONSA-N -5 3 551.504 2.165 1 0 KEAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@H](CO)C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026249166 561773712 /nfs/dbraw/zinc/77/37/12/561773712.db2.gz CKJRKRPDNLRZPQ-CBJTVTONSA-N -4 3 551.504 2.165 1 0 KEAFHL CC(C)(C)C(=O)OCOC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026253305 561774411 /nfs/dbraw/zinc/77/44/11/561774411.db2.gz FWEDWNSLCBHVQT-HYBUGGRVSA-N -2 3 636.610 2.371 1 0 KEAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@@H](CO)C[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026261374 561775605 /nfs/dbraw/zinc/77/56/05/561775605.db2.gz CKJRKRPDNLRZPQ-KVYZTJHFSA-N -5 3 551.504 2.165 1 0 KEAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@@H](CO)C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026261374 561775604 /nfs/dbraw/zinc/77/56/04/561775604.db2.gz CKJRKRPDNLRZPQ-KVYZTJHFSA-N -4 3 551.504 2.165 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(C)ccc32)CCCCC1 ZINC000026376167 561782068 /nfs/dbraw/zinc/78/20/68/561782068.db2.gz DLQYBJRFYUMKRJ-VMPREFPWSA-N -2 3 710.769 2.060 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(Cl)ccc32)CCCCC1 ZINC000026376169 561782018 /nfs/dbraw/zinc/78/20/18/561782018.db2.gz IHAHKOBLYCNBRD-NSOVKSMOSA-N -2 3 731.187 2.405 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2cc(C)c3ccccc32)CCCCC1 ZINC000026376584 561782118 /nfs/dbraw/zinc/78/21/18/561782118.db2.gz KELHZTVETRVDHZ-VMPREFPWSA-N -2 3 710.769 2.060 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2c(C)cc3ccccc32)CCCCC1 ZINC000026378705 561782996 /nfs/dbraw/zinc/78/29/96/561782996.db2.gz VCDSLHCXSZNLDF-VMPREFPWSA-N -2 3 710.769 2.060 1 0 KEAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@H](CO)C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026386462 561784589 /nfs/dbraw/zinc/78/45/89/561784589.db2.gz CKJRKRPDNLRZPQ-FIRDEBMASA-N -5 3 551.504 2.165 1 0 KEAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@H](CO)C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026386462 561784588 /nfs/dbraw/zinc/78/45/88/561784588.db2.gz CKJRKRPDNLRZPQ-FIRDEBMASA-N -4 3 551.504 2.165 1 0 KEAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@@H](CO)C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026386467 561784503 /nfs/dbraw/zinc/78/45/03/561784503.db2.gz CKJRKRPDNLRZPQ-PFDOBSCMSA-N -5 3 551.504 2.165 1 0 KEAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@@H](CO)C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026386467 561784501 /nfs/dbraw/zinc/78/45/01/561784501.db2.gz CKJRKRPDNLRZPQ-PFDOBSCMSA-N -4 3 551.504 2.165 1 0 KEAFHL [NH3+]C[C@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026388033 561784960 /nfs/dbraw/zinc/78/49/60/561784960.db2.gz BPNNZZBLGSVSAA-PFDOBSCMSA-N -4 3 550.520 2.131 1 0 KEAFHL [NH3+]C[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026388033 561784958 /nfs/dbraw/zinc/78/49/58/561784958.db2.gz BPNNZZBLGSVSAA-PFDOBSCMSA-N -3 3 550.520 2.131 1 0 KEAFHL [NH3+]C[C@@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026393137 561786305 /nfs/dbraw/zinc/78/63/05/561786305.db2.gz BPNNZZBLGSVSAA-FIRDEBMASA-N -4 3 550.520 2.131 1 0 KEAFHL [NH3+]C[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026393137 561786303 /nfs/dbraw/zinc/78/63/03/561786303.db2.gz BPNNZZBLGSVSAA-FIRDEBMASA-N -3 3 550.520 2.131 1 0 KEAFHL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCCCCP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000026400574 561788217 /nfs/dbraw/zinc/78/82/17/561788217.db2.gz XHYXSUDDIAGGMO-SFHVURJKSA-N -3 3 556.516 2.060 1 0 KEAFHL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-])cc21 ZINC000026400578 561788232 /nfs/dbraw/zinc/78/82/32/561788232.db2.gz XHYXSUDDIAGGMO-GOSISDBHSA-N -3 3 556.516 2.060 1 0 KEAFHL COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026403950 561789201 /nfs/dbraw/zinc/78/92/01/561789201.db2.gz RZHAEOSLBJVDFX-JPEVHGAISA-N -5 3 579.514 2.345 1 0 KEAFHL COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026403950 561789199 /nfs/dbraw/zinc/78/91/99/561789199.db2.gz RZHAEOSLBJVDFX-JPEVHGAISA-N -4 3 579.514 2.345 1 0 KEAFHL COC(=O)[C@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026403955 561789234 /nfs/dbraw/zinc/78/92/34/561789234.db2.gz RZHAEOSLBJVDFX-GKIWIXTESA-N -5 3 579.514 2.345 1 0 KEAFHL COC(=O)[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026403955 561789232 /nfs/dbraw/zinc/78/92/32/561789232.db2.gz RZHAEOSLBJVDFX-GKIWIXTESA-N -4 3 579.514 2.345 1 0 KEAFHL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026578214 561802987 /nfs/dbraw/zinc/80/29/87/561802987.db2.gz VQNBVFSWJQHISD-PGRDOPGGSA-N -4 3 559.535 2.438 1 0 KEAFHL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026578214 561802985 /nfs/dbraw/zinc/80/29/85/561802985.db2.gz VQNBVFSWJQHISD-PGRDOPGGSA-N -3 3 559.535 2.438 1 0 KEAFHL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026578215 561802877 /nfs/dbraw/zinc/80/28/77/561802877.db2.gz VQNBVFSWJQHISD-AVRDEDQJSA-N -4 3 559.535 2.438 1 0 KEAFHL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026578215 561802876 /nfs/dbraw/zinc/80/28/76/561802876.db2.gz VQNBVFSWJQHISD-AVRDEDQJSA-N -3 3 559.535 2.438 1 0 KEAFHL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026578216 561802976 /nfs/dbraw/zinc/80/29/76/561802976.db2.gz VQNBVFSWJQHISD-GCJKJVERSA-N -4 3 559.535 2.438 1 0 KEAFHL Cn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026578216 561802973 /nfs/dbraw/zinc/80/29/73/561802973.db2.gz VQNBVFSWJQHISD-GCJKJVERSA-N -3 3 559.535 2.438 1 0 KEAFHL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@@H]3CCC[C@@H]3NC(=O)c3ccc([O-])cc3)cc2[O-])n1 ZINC000026578269 561802996 /nfs/dbraw/zinc/80/29/96/561802996.db2.gz SGCYOAAMNDQWOT-PGRDOPGGSA-N -4 3 559.535 2.438 1 0 KEAFHL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@@H]3CCC[C@@H]3NC(=O)c3ccc(O)cc3)cc2[O-])n1 ZINC000026578269 561802994 /nfs/dbraw/zinc/80/29/94/561802994.db2.gz SGCYOAAMNDQWOT-PGRDOPGGSA-N -3 3 559.535 2.438 1 0 KEAFHL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@H]3CCC[C@@H]3NC(=O)c3ccc([O-])cc3)cc2[O-])n1 ZINC000026578270 561802915 /nfs/dbraw/zinc/80/29/15/561802915.db2.gz SGCYOAAMNDQWOT-AVRDEDQJSA-N -4 3 559.535 2.438 1 0 KEAFHL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@H]3CCC[C@@H]3NC(=O)c3ccc(O)cc3)cc2[O-])n1 ZINC000026578270 561802913 /nfs/dbraw/zinc/80/29/13/561802913.db2.gz SGCYOAAMNDQWOT-AVRDEDQJSA-N -3 3 559.535 2.438 1 0 KEAFHL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@H]3CCC[C@H]3NC(=O)c3ccc([O-])cc3)cc2[O-])n1 ZINC000026578271 561802887 /nfs/dbraw/zinc/80/28/87/561802887.db2.gz SGCYOAAMNDQWOT-GCJKJVERSA-N -4 3 559.535 2.438 1 0 KEAFHL Cn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2[O-])n1 ZINC000026578271 561802885 /nfs/dbraw/zinc/80/28/85/561802885.db2.gz SGCYOAAMNDQWOT-GCJKJVERSA-N -3 3 559.535 2.438 1 0 KEAFHL O=C(N[C@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2ccccc2[O-])c([O-])c1)c1ccc(O)cc1 ZINC000026579513 561804876 /nfs/dbraw/zinc/80/48/76/561804876.db2.gz SDXJATDGAWWJQA-WMZHIEFXSA-N -2 3 506.511 2.447 1 0 KEAFHL COc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026641905 561806787 /nfs/dbraw/zinc/80/67/87/561806787.db2.gz DJAPDSARPFNANQ-PGRDOPGGSA-N -3 3 536.537 2.456 1 0 KEAFHL COc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026641905 561806784 /nfs/dbraw/zinc/80/67/84/561806784.db2.gz DJAPDSARPFNANQ-PGRDOPGGSA-N -2 3 536.537 2.456 1 0 KEAFHL O=C([O-])CNC(=O)[C@H](c1nccs1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026718217 561814715 /nfs/dbraw/zinc/81/47/15/561814715.db2.gz MUTHRHLHNMVLBW-HXUWFJFHSA-N -3 3 547.482 2.134 1 0 KEAFHL O=C([O-])CNC(=O)[C@@H](c1nccs1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026718221 561814704 /nfs/dbraw/zinc/81/47/04/561814704.db2.gz MUTHRHLHNMVLBW-FQEVSTJZSA-N -3 3 547.482 2.134 1 0 KEAFHL 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](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)C(=O)[O-] ZINC000026733916 561817044 /nfs/dbraw/zinc/81/70/44/561817044.db2.gz YSNHBWVMFLUMDG-SLUAAKMXSA-N -2 3 614.740 2.257 1 0 KEAFHL CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(NC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1[O-] ZINC000026745443 561818765 /nfs/dbraw/zinc/81/87/65/561818765.db2.gz WNUQYWNOPBJDHK-YTMVLYRLSA-N -2 3 689.813 2.305 1 0 KEAFHL CC(C)[C@H](CC(=O)NCCc1cn(C)c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N-]S(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000026994876 561833133 /nfs/dbraw/zinc/83/31/33/561833133.db2.gz YVDYEVYYQUUDIS-GFDNVPLISA-N -2 3 658.818 2.343 1 0 KEAFHL CC(C)[C@H](CC(=O)NCCc1cn(C)c2ccccc12)C(=O)N[C@H](CC(=O)[O-])C(=O)C[N-]S(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000026994881 561833136 /nfs/dbraw/zinc/83/31/36/561833136.db2.gz YVDYEVYYQUUDIS-MDFOFCFXSA-N -2 3 658.818 2.343 1 0 KEAFHL C[C@@](NC[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1)(C(=O)Nc1ccccc1)c1ccc(C(N)=O)cc1 ZINC000027103090 561839256 /nfs/dbraw/zinc/83/92/56/561839256.db2.gz QPOZXEKCNSHDCC-DHLKQENFSA-N -2 3 512.588 2.040 1 0 KEAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(OCC(=O)[O-])cc2)cc1 ZINC000027108750 561840863 /nfs/dbraw/zinc/84/08/63/561840863.db2.gz YCBVIUUCNAGJPI-IGKIAQTJSA-N -3 3 573.624 2.413 1 0 KEAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(OCC(=O)[O-])cc2)cc1 ZINC000027108750 561840861 /nfs/dbraw/zinc/84/08/61/561840861.db2.gz YCBVIUUCNAGJPI-IGKIAQTJSA-N -2 3 573.624 2.413 1 0 KEAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(OCC(=O)[O-])c2)cc1 ZINC000027109028 561840897 /nfs/dbraw/zinc/84/08/97/561840897.db2.gz PEQOUGKDQPMJIF-IGKIAQTJSA-N -3 3 573.624 2.413 1 0 KEAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(OCC(=O)[O-])c2)cc1 ZINC000027109028 561840896 /nfs/dbraw/zinc/84/08/96/561840896.db2.gz PEQOUGKDQPMJIF-IGKIAQTJSA-N -2 3 573.624 2.413 1 0 KEAFHL O=C([O-])C[C@H](NC(=O)c1cnc(C[N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)nc1)C(=O)CSCc1ccccc1Cl ZINC000027558682 561870109 /nfs/dbraw/zinc/87/01/09/561870109.db2.gz NAJZBQCCBCKDIT-IBGZPJMESA-N -3 3 623.065 2.088 1 0 KEAFHL CCOC(=O)CCCCCCCCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027757179 561883642 /nfs/dbraw/zinc/88/36/42/561883642.db2.gz UNFUSESORSWJMF-VXKWHMMOSA-N -3 3 688.808 2.281 1 0 KEAFHL CCOC(=O)CCCCCCCCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027757188 561883653 /nfs/dbraw/zinc/88/36/53/561883653.db2.gz UNFUSESORSWJMF-YADHBBJMSA-N -3 3 688.808 2.281 1 0 KEAFHL CCOC(=O)CCCCCCCCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027757198 561883628 /nfs/dbraw/zinc/88/36/28/561883628.db2.gz UNFUSESORSWJMF-FCHUYYIVSA-N -3 3 688.808 2.281 1 0 KEAFHL CCOC(=O)CCCCCCCCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027757206 561883646 /nfs/dbraw/zinc/88/36/46/561883646.db2.gz UNFUSESORSWJMF-FGZHOGPDSA-N -3 3 688.808 2.281 1 0 KEAFHL CCOC(=O)CCCCCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027760967 561883929 /nfs/dbraw/zinc/88/39/29/561883929.db2.gz IIBVPPWKNMGHFQ-VXKWHMMOSA-N -3 3 672.740 2.116 1 0 KEAFHL CCOC(=O)CCCCCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027760975 561883974 /nfs/dbraw/zinc/88/39/74/561883974.db2.gz IIBVPPWKNMGHFQ-YADHBBJMSA-N -3 3 672.740 2.116 1 0 KEAFHL CCOC(=O)CCCCCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027760983 561883933 /nfs/dbraw/zinc/88/39/33/561883933.db2.gz IIBVPPWKNMGHFQ-FCHUYYIVSA-N -3 3 672.740 2.116 1 0 KEAFHL CCOC(=O)CCCCCCCCNC(=O)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027760990 561883942 /nfs/dbraw/zinc/88/39/42/561883942.db2.gz IIBVPPWKNMGHFQ-FGZHOGPDSA-N -3 3 672.740 2.116 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3cccc(O)c3c2)CCCCC1 ZINC000028224238 561907638 /nfs/dbraw/zinc/90/76/38/561907638.db2.gz MMVMGVXKNYWPLG-KYJUHHDHSA-N -2 3 723.764 2.199 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2c(O)ccc3ccccc32)CCCCC1 ZINC000028225027 561907776 /nfs/dbraw/zinc/90/77/76/561907776.db2.gz DXUDLEHAROCUHM-KYJUHHDHSA-N -2 3 723.764 2.199 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccc(O)cc32)CCCCC1 ZINC000028225339 561907933 /nfs/dbraw/zinc/90/79/33/561907933.db2.gz RDKFVKFIXDCKSO-CONSDPRKSA-N -2 3 723.764 2.199 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000028225403 561907939 /nfs/dbraw/zinc/90/79/39/561907939.db2.gz MNFGRMAJNGDXMU-CONSDPRKSA-N -2 3 707.765 2.493 1 0 KEAFHL CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3cc(O)ccc32)CCCCC1 ZINC000028227136 561908354 /nfs/dbraw/zinc/90/83/54/561908354.db2.gz PFCILBBKLLZRAF-CONSDPRKSA-N -2 3 723.764 2.199 1 0 KEAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CC(N)=O)ccc4O)c3[O-])[nH]c2c1 ZINC000028572548 561940169 /nfs/dbraw/zinc/94/01/69/561940169.db2.gz QFTROXOLPJGHQT-CQSZACIVSA-N -2 3 517.498 2.263 1 0 KEAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CC(N)=O)ccc4O)c3[O-])nc2c1 ZINC000028572548 561940167 /nfs/dbraw/zinc/94/01/67/561940167.db2.gz QFTROXOLPJGHQT-CQSZACIVSA-N -2 3 517.498 2.263 1 0 KEAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CC(N)=O)ccc4O)c3[O-])[nH]c2c1 ZINC000028572549 561940225 /nfs/dbraw/zinc/94/02/25/561940225.db2.gz QFTROXOLPJGHQT-AWEZNQCLSA-N -2 3 517.498 2.263 1 0 KEAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CC(N)=O)ccc4O)c3[O-])nc2c1 ZINC000028572549 561940224 /nfs/dbraw/zinc/94/02/24/561940224.db2.gz QFTROXOLPJGHQT-AWEZNQCLSA-N -2 3 517.498 2.263 1 0 KEAFHL Cc1cc2nc(-c3ccc([O-])c(C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)[O-])c3)[nH]c2cc1C ZINC000028712825 561953441 /nfs/dbraw/zinc/95/34/41/561953441.db2.gz YBWUANNVXMYNLG-KYJUHHDHSA-N -2 3 719.759 2.142 1 0 KEAFHL Cc1cc2nc(-c3ccc([O-])c(C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](Cc4c[nH]cn4)C(=O)[O-])c3)[nH]c2cc1C ZINC000028712825 561953439 /nfs/dbraw/zinc/95/34/39/561953439.db2.gz YBWUANNVXMYNLG-KYJUHHDHSA-N -2 3 719.759 2.142 1 0 KEAFHL CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3ccc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(C)=O ZINC000028875849 561975597 /nfs/dbraw/zinc/97/55/97/561975597.db2.gz GDHLOBAXWXEUMV-PGEGXBJVSA-N -2 3 500.456 2.219 1 0 KEAFHL CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c([O-])c3c(=O)cccc-3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(C)=O ZINC000028875854 561975576 /nfs/dbraw/zinc/97/55/76/561975576.db2.gz IXTZHDNIVVXPSP-PGEGXBJVSA-N -2 3 500.456 2.219 1 0 KEAFHL CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cccc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(C)=O ZINC000028875854 561975575 /nfs/dbraw/zinc/97/55/75/561975575.db2.gz IXTZHDNIVVXPSP-PGEGXBJVSA-N -2 3 500.456 2.219 1 0 KEAFHL CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)ccc1OCC)[n-]c2=O ZINC000028895585 561978927 /nfs/dbraw/zinc/97/89/27/561978927.db2.gz KNDQTXIHQIICLW-UHFFFAOYSA-N -2 3 503.581 2.160 1 0 KEAFHL O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(=O)cc(C(=O)N2COC[C@@H]2c2ccccc2)[n-]1 ZINC000029039583 561990051 /nfs/dbraw/zinc/99/00/51/561990051.db2.gz NORLMBBEWXGLPH-OYFGVDPJSA-N -2 3 634.653 2.479 1 0 KEAFHL O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(=O)cc(C(=O)N2COC[C@@H]2c2ccccc2)[n-]1 ZINC000029039583 561990048 /nfs/dbraw/zinc/99/00/48/561990048.db2.gz NORLMBBEWXGLPH-OYFGVDPJSA-N -2 3 634.653 2.479 1 0 KEAFHL Nc1nc(N)c(CCC[C@@H](C(=O)c2nc3ccccc3o2)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1 ZINC000029125274 561997482 /nfs/dbraw/zinc/99/74/82/561997482.db2.gz QOAXBOFTGASPCK-APWZRJJASA-N -3 3 576.566 2.113 1 0 KEAFHL Nc1nc(N)c(CCC[C@H](C(=O)c2nc3ccccc3o2)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1 ZINC000029125275 561997457 /nfs/dbraw/zinc/99/74/57/561997457.db2.gz QOAXBOFTGASPCK-LPHOPBHVSA-N -3 3 576.566 2.113 1 0 KEAFHL CC[C@@]1(OC(=O)CCC(P(=O)([O-])[O-])P(=O)([O-])[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000029128976 562001406 /nfs/dbraw/zinc/00/14/06/562001406.db2.gz QFQJTGJLKAIBMV-DEOSSOPVSA-N -4 3 578.407 2.092 1 0 KEAFHL O=C([O-])[C@H](Cc1ccc(C(=O)N2CCN(C(=O)c3ccc([O-])cc3)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000029206006 562005166 /nfs/dbraw/zinc/00/51/66/562005166.db2.gz WEXUEGAYHTYTGF-NSOVKSMOSA-N -2 3 598.656 2.294 1 0 KEAFHL O=C([O-])[C@H](Cc1ccc(C(=O)N2CCN(C(=O)c3cccc([O-])c3)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000029206253 562005156 /nfs/dbraw/zinc/00/51/56/562005156.db2.gz XZEWSEUDEYTGHS-NSOVKSMOSA-N -2 3 598.656 2.294 1 0 KEAFHL CCCCN(CC(=O)[O-])C(=O)c1ccc(N2CCC([NH2+]C[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)CC2)cc1 ZINC000029229082 562009061 /nfs/dbraw/zinc/00/90/61/562009061.db2.gz CEJFDSQRZVQERZ-VWLOTQADSA-N -2 3 562.689 2.383 1 0 KEAFHL CCCCN(c1ccc(N2CCC([NH2+]C[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)CC2)cc1)S(=O)(=O)CC(=O)[O-] ZINC000029235990 562009667 /nfs/dbraw/zinc/00/96/67/562009667.db2.gz QEABVDDCGKDZQS-VWLOTQADSA-N -2 3 598.744 2.077 1 0 KEAFHL NS(=O)(=O)c1cc(C(=O)NCCCC[C@H](N[C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N2CCC[C@H]2C(=O)[O-])ccc1Cl ZINC000029347700 562016476 /nfs/dbraw/zinc/01/64/76/562016476.db2.gz YFYKTPUBKBXBOE-VABKMULXSA-N -2 3 623.128 2.007 1 0 KEAFHL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029401508 562019756 /nfs/dbraw/zinc/01/97/56/562019756.db2.gz PSWZXOFIRFJZCW-DXAGQDOSSA-N -2 3 635.718 2.422 1 0 KEAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3[O-])[nH]c2c1 ZINC000034804649 562043208 /nfs/dbraw/zinc/04/32/08/562043208.db2.gz JCBJULMYEXYZRC-AWEZNQCLSA-N -2 3 532.513 2.403 1 0 KEAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3[O-])nc2c1 ZINC000034804649 562043207 /nfs/dbraw/zinc/04/32/07/562043207.db2.gz JCBJULMYEXYZRC-AWEZNQCLSA-N -2 3 532.513 2.403 1 0 KEAFHL Cc1cc(=O)n(-c2ccc(C(=O)NCCCNC(=O)[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)NC(=O)Cc3cc(=O)oc4cc([O-])ccc34)cc2)[n-]1 ZINC000038338261 562070876 /nfs/dbraw/zinc/07/08/76/562070876.db2.gz VICLOKRHVIVFIO-MUUNZHRXSA-N -4 3 719.644 2.289 1 0 KEAFHL Cc1cc(=O)n(-c2ccc(C(=O)NCCCNC(=O)[C@H](Cc3ccc(OP(=O)([O-])[O-])cc3)NC(=O)Cc3cc(=O)oc4cc([O-])ccc34)cc2)[n-]1 ZINC000038338262 562070916 /nfs/dbraw/zinc/07/09/16/562070916.db2.gz VICLOKRHVIVFIO-NDEPHWFRSA-N -4 3 719.644 2.289 1 0 KEAFHL CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(S(C)(=O)=O)CC3)s2)cc1 ZINC000040877568 562082273 /nfs/dbraw/zinc/08/22/73/562082273.db2.gz LBRZHKNWLBUBRK-LJQANCHMSA-N -2 3 502.636 2.217 1 0 KEAFHL CCCC1=C([O-])N([C@@H](CCC(=O)OC)Sc2ccc(NC(=O)CCC(=O)[O-])cc2)S(=O)(=O)N1C ZINC000040877862 562082276 /nfs/dbraw/zinc/08/22/76/562082276.db2.gz SPIAZEMCTDVJBV-FUHWJXTLSA-N -2 3 515.610 2.049 1 0 KEAFHL CCCC1=C([O-])N([C@H](CCC(=O)OC)Sc2ccc(NC(=O)CCC(=O)[O-])cc2)S(=O)(=O)N1C ZINC000040877865 562082289 /nfs/dbraw/zinc/08/22/89/562082289.db2.gz SPIAZEMCTDVJBV-WMZOPIPTSA-N -2 3 515.610 2.049 1 0 KEAFHL CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c([O-])cc(OC)c(I)c2[n-]1 ZINC000043066382 562645364 /nfs/dbraw/zinc/64/53/64/562645364.db2.gz YZJDRCFLNZYPSN-UHFFFAOYSA-N -2 3 600.435 2.244 1 0 KEAFHL CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c([O-])cc(OC)c(Cl)c2[n-]1 ZINC000043078220 562645756 /nfs/dbraw/zinc/64/57/56/562645756.db2.gz QKPCETCSDWCSBI-UHFFFAOYSA-N -2 3 508.984 2.293 1 0 KEAFHL CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c([O-])cc(OC)c(Br)c2[n-]1 ZINC000043122701 562646215 /nfs/dbraw/zinc/64/62/15/562646215.db2.gz KRNBLPOECFMKEY-UHFFFAOYSA-N -2 3 553.435 2.402 1 0 KEAFHL O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCS(=O)(=O)C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000043938927 562651297 /nfs/dbraw/zinc/65/12/97/562651297.db2.gz ADLAVXQQDSIZNQ-MYSJAJEPSA-N -3 3 585.587 2.142 1 0 KEAFHL O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCS(=O)(=O)C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000043938927 562651296 /nfs/dbraw/zinc/65/12/96/562651296.db2.gz ADLAVXQQDSIZNQ-MYSJAJEPSA-N -2 3 585.587 2.142 1 0 KEAFHL O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCS(=O)(=O)C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000043938929 562651293 /nfs/dbraw/zinc/65/12/93/562651293.db2.gz ADLAVXQQDSIZNQ-CHOVIJNXSA-N -3 3 585.587 2.142 1 0 KEAFHL O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCS(=O)(=O)C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000043938929 562651292 /nfs/dbraw/zinc/65/12/92/562651292.db2.gz ADLAVXQQDSIZNQ-CHOVIJNXSA-N -2 3 585.587 2.142 1 0 KEAFHL COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)OCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])cn(C3CC3)c21 ZINC000044280697 562652924 /nfs/dbraw/zinc/65/29/24/562652924.db2.gz SSDGXLVGWMATHQ-IFXJQAMLSA-N -3 3 617.504 2.291 1 0 KEAFHL Nc1nc(N)c(CCCC2(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)SCCCS2)c(=O)[n-]1 ZINC000044351331 562654657 /nfs/dbraw/zinc/65/46/57/562654657.db2.gz QWVPZTYSIMAXEN-INIZCTEOSA-N -3 3 535.648 2.028 1 0 KEAFHL O=C([O-])CN1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000045336748 562661376 /nfs/dbraw/zinc/66/13/76/562661376.db2.gz UTRGFJMADLNFGA-UHFFFAOYSA-N -2 3 506.524 2.366 1 0 KEAFHL C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCNC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000049757006 562675376 /nfs/dbraw/zinc/67/53/76/562675376.db2.gz GEOWIZUTOJUNNF-FYRLBUEESA-N -4 3 560.477 2.488 1 0 KEAFHL C[C@]12CC[C@@H]3c4ccc(OC(=O)NCCC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000049757208 562675716 /nfs/dbraw/zinc/67/57/16/562675716.db2.gz NJLQQGIHMDOKBW-FYRLBUEESA-N -4 3 560.477 2.137 1 0 KEAFHL CN(C(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2C(=O)[O-])c([O-])c1)[C@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccc([O-])cc1 ZINC000049799768 562685392 /nfs/dbraw/zinc/68/53/92/562685392.db2.gz CSGHZVOFTNBYSW-UXHICEINSA-N -4 3 563.563 2.061 1 0 KEAFHL CN(C(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2C(=O)[O-])c([O-])c1)[C@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccc(O)cc1 ZINC000049799768 562685391 /nfs/dbraw/zinc/68/53/91/562685391.db2.gz CSGHZVOFTNBYSW-UXHICEINSA-N -3 3 563.563 2.061 1 0 KEAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2n[n-]c(=S)n2C)c1 ZINC000049937641 562694999 /nfs/dbraw/zinc/69/49/99/562694999.db2.gz UGXUIIBTKBGMMY-ZWWPDORQSA-N -2 3 724.885 2.035 1 0 KEAFHL O=C([O-])C1=C(/C=C/C[N-]S(=O)(=O)c2csc(Cl)c2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 ZINC000058603785 562700925 /nfs/dbraw/zinc/70/09/25/562700925.db2.gz XLODIDJTTDHAEA-ZHBFVYIWSA-N -2 3 554.071 2.217 1 0 KEAFHL COc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1[O-] ZINC000064436448 562705177 /nfs/dbraw/zinc/70/51/77/562705177.db2.gz VLIKWDISZNWZHF-SEINPYIVSA-N -2 3 531.514 2.024 1 0 KEAFHL COc1cc([C@H]2Oc3cc([C@H]4Oc5cccc([O-])c5C(=O)[C@@H]4O)ccc3O[C@H]2COS(=O)(=O)[O-])ccc1O ZINC000072105309 562720771 /nfs/dbraw/zinc/72/07/71/562720771.db2.gz DVAQYJWOQLWXLN-MNPDLOSFSA-N -2 3 546.506 2.484 1 0 KEAFHL COc1cc([C@@H]2Oc3cc([C@H]4Oc5cccc([O-])c5C(=O)[C@@H]4O)ccc3O[C@H]2COS(=O)(=O)[O-])ccc1O ZINC000072105310 562720731 /nfs/dbraw/zinc/72/07/31/562720731.db2.gz DVAQYJWOQLWXLN-WAABAYLZSA-N -2 3 546.506 2.484 1 0 KEAFHL COc1cc([C@H]2Oc3cc([C@H]4Oc5cccc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2COS(=O)(=O)[O-])ccc1O ZINC000072105311 562720767 /nfs/dbraw/zinc/72/07/67/562720767.db2.gz DVAQYJWOQLWXLN-HKTJVKLFSA-N -2 3 546.506 2.484 1 0 KEAFHL COc1cc([C@@H]2Oc3cc([C@H]4Oc5cccc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2COS(=O)(=O)[O-])ccc1O ZINC000072105312 562720745 /nfs/dbraw/zinc/72/07/45/562720745.db2.gz DVAQYJWOQLWXLN-AKAGGGOCSA-N -2 3 546.506 2.484 1 0 KEAFHL CCNC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(=O)NCC ZINC000084596598 562743708 /nfs/dbraw/zinc/74/37/08/562743708.db2.gz SERSGMCWKITHQQ-NIKYMLFTSA-N -3 3 574.539 2.291 1 0 KEAFHL CCNC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OC(=O)NCC ZINC000084596598 562743707 /nfs/dbraw/zinc/74/37/07/562743707.db2.gz SERSGMCWKITHQQ-NIKYMLFTSA-N -2 3 574.539 2.291 1 0 KEAFHL CC(=O)CO[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OCC(C)=O ZINC000084596657 562743779 /nfs/dbraw/zinc/74/37/79/562743779.db2.gz FQHKVYKQSXUXQF-RFVSBOAQSA-N -3 3 544.509 2.010 1 0 KEAFHL CC(=O)CO[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OCC(C)=O ZINC000084596657 562743778 /nfs/dbraw/zinc/74/37/78/562743778.db2.gz FQHKVYKQSXUXQF-RFVSBOAQSA-N -2 3 544.509 2.010 1 0 KEAFHL C[C@H](CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000084617873 562745043 /nfs/dbraw/zinc/74/50/43/562745043.db2.gz MJZKHMFHBDHUFN-ZTSBSJDLSA-N -4 3 554.554 2.366 1 0 KEAFHL C[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@H](OC(=O)N(C)C)[C@H]1OC(=O)N(C)C ZINC000084619070 562745157 /nfs/dbraw/zinc/74/51/57/562745157.db2.gz OQELRUCEMNKBEM-NIKYMLFTSA-N -3 3 574.539 2.195 1 0 KEAFHL C[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@H](OC(=O)N(C)C)[C@H]1OC(=O)N(C)C ZINC000084619070 562745156 /nfs/dbraw/zinc/74/51/56/562745156.db2.gz OQELRUCEMNKBEM-NIKYMLFTSA-N -2 3 574.539 2.195 1 0 KEAFHL Nn1c(CS(=O)(=O)[N-]c2ccc(Cl)cc2)nnc1CS(=O)(=O)c1c[n-]cc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000084654009 562747121 /nfs/dbraw/zinc/74/71/21/562747121.db2.gz FGSVUAUZBHMYRW-UHFFFAOYSA-N -2 3 605.507 2.375 1 0 KEAFHL Cc1ccc([N-]S(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[n-]nc3S(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000084655395 562747492 /nfs/dbraw/zinc/74/74/92/562747492.db2.gz SHVXXWXCQHRDNT-UHFFFAOYSA-N -2 3 551.628 2.158 1 0 KEAFHL Cc1ccc([N-]S(=O)(=O)Cc2nnc(CS(=O)(=O)c3cn[n-]c3S(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000084655395 562747491 /nfs/dbraw/zinc/74/74/91/562747491.db2.gz SHVXXWXCQHRDNT-UHFFFAOYSA-N -2 3 551.628 2.158 1 0 KEAFHL O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[n-]nc2S(=O)(=O)c2ccccc2)s1)[N-]c1ccccc1 ZINC000084655437 562747497 /nfs/dbraw/zinc/74/74/97/562747497.db2.gz WVFQKERPKYTLMN-UHFFFAOYSA-N -2 3 539.642 2.010 1 0 KEAFHL O=S(=O)(Cc1nnc(CS(=O)(=O)c2cn[n-]c2S(=O)(=O)c2ccccc2)s1)[N-]c1ccccc1 ZINC000084655437 562747496 /nfs/dbraw/zinc/74/74/96/562747496.db2.gz WVFQKERPKYTLMN-UHFFFAOYSA-N -2 3 539.642 2.010 1 0 KEAFHL O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[n-]cc2S(=O)(=O)c2ccccc2)o1)[N-]c1ccccc1 ZINC000084716474 562751004 /nfs/dbraw/zinc/75/10/04/562751004.db2.gz OJOQOKACFMRNIE-UHFFFAOYSA-N -2 3 522.586 2.146 1 0 KEAFHL CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c([O-])c(OCCc5ccccc5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-] ZINC000085489662 565124925 /nfs/dbraw/zinc/12/49/25/565124925.db2.gz MXHLVIGWMWHDJK-RCIIDEJFSA-N -2 3 685.679 2.226 1 0 biogenic,in-vitro KEAFHL CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c([O-])c(OCCc4cccc(CC)c4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-] ZINC000085489677 291739444 /nfs/dbraw/zinc/73/94/44/291739444.db2.gz PKMIJBHZFARUDG-LGOMFPFKSA-N -2 3 687.695 2.472 1 0 biogenic,in-vitro KEAFHL CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c([O-])c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1C(=O)[O-])CCCO2 ZINC000085489696 291739437 /nfs/dbraw/zinc/73/94/37/291739437.db2.gz POXNQMMGEACMLK-OUBGWBCISA-N -2 3 685.679 2.226 1 0 biogenic,in-vitro KEAFHL CCc1cccc(CCOc2c([O-])c(OC)cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)[O-])cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1 ZINC000085489741 565125624 /nfs/dbraw/zinc/12/56/24/565125624.db2.gz AXGCLLOKVZWAGR-CJLREGCHSA-N -2 3 644.626 2.041 1 0 biogenic,in-vitro KEAFHL CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c([O-])c(OCCc4ccccc4)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-] ZINC000085489751 565125668 /nfs/dbraw/zinc/12/56/68/565125668.db2.gz IAJBWWKKFHKUPN-ZDPOQHKJSA-N -2 3 643.642 2.204 1 0 biogenic,in-vitro KEAFHL COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c([O-])c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489771 565125633 /nfs/dbraw/zinc/12/56/33/565125633.db2.gz GFZMJKBJZCUBOD-ZXFDUWMQSA-N -2 3 626.611 2.089 1 0 biogenic,in-vitro KEAFHL CCc1cccc(CCOc2cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)[O-])cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c2[O-])c1 ZINC000085489779 565125653 /nfs/dbraw/zinc/12/56/53/565125653.db2.gz IFEXAQOGEYRGLI-ZDPOQHKJSA-N -2 3 628.627 2.335 1 0 biogenic,in-vitro KEAFHL COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])c4c3OCCC4)[C@H](O)[C@@H](O)[C@@H]2O)cc(OCCc2ccccc2)c1[O-] ZINC000085489786 291744916 /nfs/dbraw/zinc/74/49/16/291744916.db2.gz QPHSKATXZNPSKJ-LATUUFDJSA-N -2 3 626.611 2.089 1 0 biogenic,in-vitro KEAFHL CC(C)C[C@H](O)[C@]1(O)[C@H](O)[C@@H](Oc2cc3occ(-c4ccc([O-])cc4)c(=O)c3cc2C(C)C)O[C@@H](COC(=O)CC(=O)[O-])[C@@H]1O ZINC000085504425 565129373 /nfs/dbraw/zinc/12/93/73/565129373.db2.gz GQMAPKIKQPYCPJ-WSPQMMQCSA-N -2 3 630.643 2.271 1 0 biogenic,in-vitro KEAFHL CC(C)CCO[C@H]1[C@H](O)[C@@H](O)[C@H](COC(=O)CC(=O)[O-])O[C@@H]1Oc1ccc2c(c1)occ(-c1ccc([O-])cc1)c2=O ZINC000085504502 560074877 /nfs/dbraw/zinc/07/48/77/560074877.db2.gz OCOHPRMYVUYJGS-XGEOBYPISA-N -2 3 572.563 2.440 1 0 biogenic,in-vitro KEAFHL COc1ccc(-c2cc([O-])c3c(=O)c(OC4CCCCC4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc-3o2)cc1 ZINC000085506516 560074537 /nfs/dbraw/zinc/07/45/37/560074537.db2.gz GDFQZXQZNDFJAX-LAPBSPHLSA-N -2 3 558.536 2.157 1 0 biogenic,in-vitro KEAFHL N[C@@](O)(CCC(=O)N[C@@H](CS[C@@]12C=C[C@]3(CC(Cc4ccncc4)=C[C@H]4C(=O)OC1=C43)CCCCCC21CCCC1)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507453 291749243 /nfs/dbraw/zinc/74/92/43/291749243.db2.gz PJLAUELTZLTOEI-SPIVEHRTSA-N -2 3 738.860 2.450 1 0 biogenic,in-vitro KEAFHL CNCN[C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000085507622 565131798 /nfs/dbraw/zinc/13/17/98/565131798.db2.gz WWEZCFXVQZQUOC-QJJBCJIQSA-N -2 3 671.817 2.139 1 0 biogenic,in-vitro KEAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)C4CCOCC4)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511507 560073805 /nfs/dbraw/zinc/07/38/05/560073805.db2.gz UYAANLZUTRRDJF-VBPJRPLKSA-N -2 3 562.612 2.146 1 0 biogenic,in-vitro KEAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@@H]4[C@@H](O)CC[C@H]5CC=CO[C@@]45[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511615 560073818 /nfs/dbraw/zinc/07/38/18/560073818.db2.gz KFZDXXTXYUYKJG-JUICIPABSA-N -2 3 500.500 2.024 1 0 biogenic,in-vitro KEAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@H]5C[C@H]5CC[C@]3(O)[C@@H](O)[C@]54O)c2c1[O-] ZINC000085511624 291735360 /nfs/dbraw/zinc/73/53/60/291735360.db2.gz ZWWJTSQIDQFNSA-HNDXSIMASA-N -2 3 528.554 2.026 1 0 biogenic,in-vitro KEAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@](O)(CC[C@@H]5CCCC[C@@]45O)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511631 291735371 /nfs/dbraw/zinc/73/53/71/291735371.db2.gz VHWUQZVKISIDAX-KMYNZFKQSA-N -2 3 516.543 2.026 1 0 biogenic,in-vitro KEAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@@H](OC=C[C@@H]5CCCC[C@@]54O)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511680 560073813 /nfs/dbraw/zinc/07/38/13/560073813.db2.gz FZCSSMLSQSLUSS-WJQVAGJQSA-N -2 3 514.527 2.414 1 0 biogenic,in-vitro KEAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC4CCCCC4)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511765 291735404 /nfs/dbraw/zinc/73/54/04/291735404.db2.gz KPIMARCDCNTXFU-TUMOOCHZSA-N -2 3 518.559 2.274 1 0 biogenic,in-vitro KEAFHL CC[C@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)[O-])cc3cc(C)c(C(=O)CCc4ccccc4)c([O-])c32)O[C@@H]1CO ZINC000085511832 291739937 /nfs/dbraw/zinc/73/99/37/291739937.db2.gz CAVVYOCSCINFOW-ZSRSIIDISA-N -2 3 540.565 2.326 1 0 biogenic,in-vitro KEAFHL CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC)C(=O)[O-] ZINC000095536749 562754158 /nfs/dbraw/zinc/75/41/58/562754158.db2.gz BNJBDOOLMZUPIN-NGTAMTFRSA-N -2 3 817.985 2.055 1 0 KEAFHL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2n[n-]c(=S)n2C)c1 ZINC000095538503 562754886 /nfs/dbraw/zinc/75/48/86/562754886.db2.gz ZAQOXRZCFDXTCQ-ZZEHLIAYSA-N -2 3 817.970 2.012 1 0 KEAFHL CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C ZINC000095541521 562756167 /nfs/dbraw/zinc/75/61/67/562756167.db2.gz WLHCKPMVDWHCNZ-YQMVXYLRSA-N -2 3 821.973 2.108 1 0 KEAFHL CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C)CC ZINC000095545759 562758243 /nfs/dbraw/zinc/75/82/43/562758243.db2.gz XMUALAXODRZKCC-JVHVIEOWSA-N -2 3 805.974 2.402 1 0 KEAFHL CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(C4([N-]S(=O)(=O)c5cc(Cl)ccc5Cl)CCCCC4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000095550528 562760258 /nfs/dbraw/zinc/76/02/58/562760258.db2.gz YDVXHNCFXLKIBH-LKERVBQFSA-N -2 3 808.641 2.178 1 0 KEAFHL CCC[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000095583844 562773044 /nfs/dbraw/zinc/77/30/44/562773044.db2.gz LYPFUSXIPAESSO-JRQRPHQWSA-N -3 3 502.472 2.134 1 0 KEAFHL CCC[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000095583844 562773043 /nfs/dbraw/zinc/77/30/43/562773043.db2.gz LYPFUSXIPAESSO-JRQRPHQWSA-N -2 3 502.472 2.134 1 0 KEAFHL CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC[C@H](CC(C)C)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095607812 562783133 /nfs/dbraw/zinc/78/31/33/562783133.db2.gz GCFLCRJGOHZHEC-WRRKRXPISA-N -2 3 803.958 2.424 1 0 KEAFHL CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C)CC ZINC000095610511 562784445 /nfs/dbraw/zinc/78/44/45/562784445.db2.gz XICUOIPLPQDDEZ-NHFBQEJQSA-N -2 3 805.974 2.402 1 0 KEAFHL CCC[C@@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC)C(=O)[O-] ZINC000095613301 562786198 /nfs/dbraw/zinc/78/61/98/562786198.db2.gz IITMMSBFCWYUDQ-AHFGPNKOSA-N -2 3 789.931 2.178 1 0 KEAFHL CC(=O)O[C@H]1[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095912603 560056962 /nfs/dbraw/zinc/05/69/62/560056962.db2.gz OFWDHNGVKNRLFY-RHNXUZCISA-N -3 3 558.492 2.496 1 0 biogenic,in-vitro KEAFHL CC(=O)O[C@H]1[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095912603 560056960 /nfs/dbraw/zinc/05/69/60/560056960.db2.gz OFWDHNGVKNRLFY-RHNXUZCISA-N -3 3 558.492 2.496 1 0 biogenic,in-vitro KEAFHL COc1c(N2C[C@@H]3CCCN(C(=O)O[C@@H](C)OC(=O)CCCC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000096900614 562796970 /nfs/dbraw/zinc/79/69/70/562796970.db2.gz MEHONARPTQODMM-CKJXQJPGSA-N -5 3 776.601 2.034 1 0 KEAFHL COc1c(N2C[C@@H]3CCCN(C(=O)O[C@H](C)OC(=O)CCCC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000096900615 562796941 /nfs/dbraw/zinc/79/69/41/562796941.db2.gz MEHONARPTQODMM-VWKPWSFCSA-N -5 3 776.601 2.034 1 0 KEAFHL O=C([O-])c1ccccc1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000096902500 562797465 /nfs/dbraw/zinc/79/74/65/562797465.db2.gz KPJDEGAKXAUVAC-NZQKXSOJSA-N -3 3 534.521 2.440 1 0 KEAFHL O=C([O-])c1ccccc1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000096902500 562797464 /nfs/dbraw/zinc/79/74/64/562797464.db2.gz KPJDEGAKXAUVAC-NZQKXSOJSA-N -2 3 534.521 2.440 1 0 KEAFHL COc1c(N2CCN(Cc3oc(CO)cc(=O)c3[O-])[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000096930186 562803189 /nfs/dbraw/zinc/80/31/89/562803189.db2.gz AJXHJDZYRIKNHL-CYBMUJFWSA-N -2 3 529.521 2.044 1 0 KEAFHL COc1c(N2CCN(Cc3oc(CO)cc(=O)c3[O-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000096930187 562803220 /nfs/dbraw/zinc/80/32/20/562803220.db2.gz AJXHJDZYRIKNHL-ZDUSSCGKSA-N -2 3 529.521 2.044 1 0 KEAFHL CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)N(C)C)ccc3[N-]2)c([O-])c2cccnc21 ZINC000101047856 562808910 /nfs/dbraw/zinc/80/89/10/562808910.db2.gz WNFKBJJMSYJHJP-UHFFFAOYSA-N -2 3 513.576 2.176 1 0 KEAFHL NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cc(F)ccc3n(CCC3CC3)c1=O)[N-]2 ZINC000101323394 562810323 /nfs/dbraw/zinc/81/03/23/562810323.db2.gz KGIYADYGSQVIFX-UHFFFAOYSA-N -2 3 500.508 2.071 1 0 KEAFHL C[C@@H](Oc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cc(F)ccc3n(CCC3CC3)c1=O)[N-]2)C(N)=O ZINC000101323399 562810337 /nfs/dbraw/zinc/81/03/37/562810337.db2.gz KAYLYXKSDLQKDM-GFCCVEGCSA-N -2 3 514.535 2.460 1 0 KEAFHL COc1cccc(C([O-])=CC(=O)C(=O)NC2CCC(NC(=O)C(=O)C=C([O-])c3cccc(OC)c3)CC2)c1 ZINC000101588094 562811350 /nfs/dbraw/zinc/81/13/50/562811350.db2.gz IATXCOFVESCVOT-UHFFFAOYSA-N -2 3 522.554 2.231 1 0 KEAFHL O=c1c(C2=NS(=O)(=O)c3cc(OCn4cnnn4)ccc3[N-]2)c([O-])c2cc(F)ccc2n1CCC1CC1 ZINC000101997300 562812515 /nfs/dbraw/zinc/81/25/15/562812515.db2.gz MTJWMCOMUPTJDC-UHFFFAOYSA-N -2 3 525.522 2.230 1 0 KEAFHL CNC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cc(F)ccc3n(CCC3CC3)c1=O)[N-]2 ZINC000102002849 562812529 /nfs/dbraw/zinc/81/25/29/562812529.db2.gz JPINTWQMMGAMKN-UHFFFAOYSA-N -2 3 514.535 2.332 1 0 KEAFHL C[C@H](Oc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cc(F)ccc3n(CCC3CC3)c1=O)[N-]2)C(N)=O ZINC000102014196 562812565 /nfs/dbraw/zinc/81/25/65/562812565.db2.gz KAYLYXKSDLQKDM-LBPRGKRZSA-N -2 3 514.535 2.460 1 0 KEAFHL NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)[O-])[C@@H](c2ccc(CP(=O)([O-])[O-])cc2)/C=C/C[C@@H](CC2=c3ccccc3=CCC2)CNC1=O ZINC000150528557 562843784 /nfs/dbraw/zinc/84/37/84/562843784.db2.gz SZBXCUMMOMSDKH-FETINEJHSA-N -3 3 748.814 2.226 1 0 KEAFHL CC(=O)O[C@H]1CC[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@@H]1OC(C)=O ZINC000299837498 562887513 /nfs/dbraw/zinc/88/75/13/562887513.db2.gz OTPCQHIGGWABCT-CVOKININSA-N -3 3 500.456 2.342 1 0 KEAFHL CC(=O)O[C@H]1CC[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H]1OC(C)=O ZINC000299837498 562887512 /nfs/dbraw/zinc/88/75/12/562887512.db2.gz OTPCQHIGGWABCT-CVOKININSA-N -2 3 500.456 2.342 1 0 KEAFHL CC(=O)O[C@@H]1CC[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@@H](O)[C@H]1OC(C)=O ZINC000299837499 562887509 /nfs/dbraw/zinc/88/75/09/562887509.db2.gz OTPCQHIGGWABCT-WQNDALKBSA-N -3 3 500.456 2.342 1 0 KEAFHL CC(=O)O[C@@H]1CC[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@H]1OC(C)=O ZINC000299837499 562887508 /nfs/dbraw/zinc/88/75/08/562887508.db2.gz OTPCQHIGGWABCT-WQNDALKBSA-N -2 3 500.456 2.342 1 0 KEAFHL COc1ncc(-c2ccc3nc(=NC(=O)NCCN4CCCC4)[n-]n3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000473108012 562898370 /nfs/dbraw/zinc/89/83/70/562898370.db2.gz KZBQWFCDLBEVOS-UHFFFAOYSA-N -2 3 554.608 2.379 1 0 KEAFHL C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2c([N-]S(C)(=O)=O)cccc2C1=O ZINC000061947742 562704101 /nfs/dbraw/zinc/70/41/01/562704101.db2.gz XRGQPJVDOISURQ-JLHGSKIFSA-N -2 3 519.620 2.108 3 0 KEAFHL C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc([N-]S(=O)(=O)c3cn(C)cn3)cc2C1=O ZINC000066166027 562713993 /nfs/dbraw/zinc/71/39/93/562713993.db2.gz SKFNKOOUFKEYRH-OSWQYVSFSA-N -2 3 585.683 2.271 3 0 KEAFHL C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2c([N-]S(=O)(=O)c3cn(C)cn3)cccc2C1=O ZINC000095566929 562765355 /nfs/dbraw/zinc/76/53/55/562765355.db2.gz DDQLYIUKNQCJGE-XLNZFTOWSA-N -2 3 585.683 2.271 3 0 KEAFHL