smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H](NC(=O)Cn1ccc2c([n-]c(=O)n(Cc3cccc4ccccc43)c2=O)c1=O)C(=O)C(F)(F)F ZINC000001538429 561676887 /nfs/dbraw/zinc/67/68/87/561676887.db2.gz FRFUTBRZEHHJNP-HXUWFJFHSA-N -1 1 528.487 2.325 1 0 KEAFMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3ncn(NC(=O)CNc4ccc(NC(C)=O)cc4)c(=O)c3c2)cc1 ZINC000001651077 561678495 /nfs/dbraw/zinc/67/84/95/561678495.db2.gz DLEVJWPCUKRUFF-UHFFFAOYSA-N -1 1 563.596 2.296 1 0 KEAFMM COc1ccc(OC)c(NS(=O)(=O)c2ccc3nc(C)n([N-]S(=O)(=O)c4cc(OC)ccc4OC)c(=O)c3c2)c1 ZINC000001651091 561678516 /nfs/dbraw/zinc/67/85/16/561678516.db2.gz HKXOFNRKPMNGOI-UHFFFAOYSA-N -1 1 590.636 2.473 1 0 KEAFMM 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 561687382 /nfs/dbraw/zinc/68/73/82/561687382.db2.gz QRJYECFKPGZJHZ-SDHOMARFSA-N -1 1 594.605 2.417 1 0 KEAFMM O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(c5nc6ccccc6o5)CC4)cc3cc-2[n-]1 ZINC000003930867 561687376 /nfs/dbraw/zinc/68/73/76/561687376.db2.gz FDLWSGVWFIVCCH-UHFFFAOYSA-N -1 1 508.560 2.467 1 0 KEAFMM CCCCCN(C)CC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000003979932 561692344 /nfs/dbraw/zinc/69/23/44/561692344.db2.gz YNRQFMSSDVQNGQ-UYAOXDASSA-N -1 1 561.684 2.446 1 0 KEAFMM O=C([O-])[C@H](CNC(=O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1)NS(=O)(=O)c1ccccc1 ZINC000013492623 561716355 /nfs/dbraw/zinc/71/63/55/561716355.db2.gz VGNHZMRKYBWPOO-QHCPKHFHSA-N -1 1 508.600 2.386 1 0 KEAFMM COCCN(CCOC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746949 561726858 /nfs/dbraw/zinc/72/68/58/561726858.db2.gz IUCSLVHAYYXGPT-OUIFVKKZSA-N -1 1 514.575 2.387 1 0 KEAFMM CC(C)[C@@H](NC(=O)Cn1ccc2c([n-]c(=O)n(C(C)(C)Cc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F ZINC000013747007 561726860 /nfs/dbraw/zinc/72/68/60/561726860.db2.gz CKRADAFDKRPCDE-GOSISDBHSA-N -1 1 520.508 2.102 1 0 KEAFMM CC(C)[C@H](NC(=O)Cn1ccc2c([n-]c(=O)n(C(C)(C)Cc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F ZINC000013747009 561726878 /nfs/dbraw/zinc/72/68/78/561726878.db2.gz CKRADAFDKRPCDE-SFHVURJKSA-N -1 1 520.508 2.102 1 0 KEAFMM CCCCCN(C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000014164654 561737207 /nfs/dbraw/zinc/73/72/07/561737207.db2.gz YNRQFMSSDVQNGQ-AZUAARDMSA-N -1 1 561.684 2.446 1 0 KEAFMM 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 561738855 /nfs/dbraw/zinc/73/88/55/561738855.db2.gz QRJYECFKPGZJHZ-CCDWMCETSA-N -1 1 594.605 2.417 1 0 KEAFMM CC(C)[C@H](NC(=O)Cn1ccc2c([n-]c(=O)n(Cc3cccc4ccccc43)c2=O)c1=O)C(=O)C(F)(F)F ZINC000014278041 561738983 /nfs/dbraw/zinc/73/89/83/561738983.db2.gz FRFUTBRZEHHJNP-FQEVSTJZSA-N -1 1 528.487 2.325 1 0 KEAFMM COc1cc(CC(=O)N2CCC[C@H]2C(=O)N2CCN(CC(=O)[O-])CC2)ccc1NC(=O)Nc1ccccc1C ZINC000014966073 561749826 /nfs/dbraw/zinc/74/98/26/561749826.db2.gz ASBZESJHVHSKOI-QHCPKHFHSA-N -1 1 537.617 2.410 1 0 KEAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1 ZINC000016051804 561753724 /nfs/dbraw/zinc/75/37/24/561753724.db2.gz JCBJULMYEXYZRC-CQSZACIVSA-N -1 1 532.513 2.403 1 0 in-vitro KEAFMM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])cc3)CC2)ccc1O ZINC000025421987 561762719 /nfs/dbraw/zinc/76/27/19/561762719.db2.gz WJZRAVQJGGLRCV-XCZPVHLTSA-N -1 1 596.706 2.481 1 0 KEAFMM CCCOc1ccc(S(=O)(=O)N2CCC([P@](=O)([O-])O)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1 ZINC000026185377 561772473 /nfs/dbraw/zinc/77/24/73/561772473.db2.gz UVGITDAEOIEWAN-UHFFFAOYSA-N -1 1 553.578 2.396 1 0 KEAFMM COP(=O)(OC)C(=O)[N-]c1ccn([C@@H]2CS[C@@H](COC(=O)P(=O)(OC)OC)O2)c(=O)n1 ZINC000026276543 561778348 /nfs/dbraw/zinc/77/83/48/561778348.db2.gz UAXLWWBWVATIOL-QWRGUYRKSA-N -1 1 501.347 2.472 1 0 KEAFMM COP(=O)(OC)C(=O)OC[C@H]1O[C@H](n2ccc(N=C([O-])P(=O)(OC)OC)nc2=O)CS1 ZINC000026276543 561778347 /nfs/dbraw/zinc/77/83/47/561778347.db2.gz UAXLWWBWVATIOL-QWRGUYRKSA-N -1 1 501.347 2.472 1 0 KEAFMM COP(=O)(OC)C(=O)[N-]c1ccn([C@H]2CS[C@@H](COC(=O)P(=O)(OC)OC)O2)c(=O)n1 ZINC000026276550 561778342 /nfs/dbraw/zinc/77/83/42/561778342.db2.gz UAXLWWBWVATIOL-MNOVXSKESA-N -1 1 501.347 2.472 1 0 KEAFMM COP(=O)(OC)C(=O)OC[C@H]1O[C@@H](n2ccc(N=C([O-])P(=O)(OC)OC)nc2=O)CS1 ZINC000026276550 561778340 /nfs/dbraw/zinc/77/83/40/561778340.db2.gz UAXLWWBWVATIOL-MNOVXSKESA-N -1 1 501.347 2.472 1 0 KEAFMM COP(=O)(OC)C(=O)[N-]c1ccn([C@@H]2CS[C@H](COC(=O)P(=O)(OC)OC)O2)c(=O)n1 ZINC000026276555 561778322 /nfs/dbraw/zinc/77/83/22/561778322.db2.gz UAXLWWBWVATIOL-WDEREUQCSA-N -1 1 501.347 2.472 1 0 KEAFMM COP(=O)(OC)C(=O)OC[C@@H]1O[C@H](n2ccc(N=C([O-])P(=O)(OC)OC)nc2=O)CS1 ZINC000026276555 561778321 /nfs/dbraw/zinc/77/83/21/561778321.db2.gz UAXLWWBWVATIOL-WDEREUQCSA-N -1 1 501.347 2.472 1 0 KEAFMM COP(=O)(OC)C(=O)[N-]c1ccn([C@H]2CS[C@H](COC(=O)P(=O)(OC)OC)O2)c(=O)n1 ZINC000026276558 561778306 /nfs/dbraw/zinc/77/83/06/561778306.db2.gz UAXLWWBWVATIOL-GHMZBOCLSA-N -1 1 501.347 2.472 1 0 KEAFMM COP(=O)(OC)C(=O)OC[C@@H]1O[C@@H](n2ccc(N=C([O-])P(=O)(OC)OC)nc2=O)CS1 ZINC000026276558 561778305 /nfs/dbraw/zinc/77/83/05/561778305.db2.gz UAXLWWBWVATIOL-GHMZBOCLSA-N -1 1 501.347 2.472 1 0 KEAFMM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CO[P@@H](=O)c1ccccc1 ZINC000026294441 561781187 /nfs/dbraw/zinc/78/11/87/561781187.db2.gz KFKIYHUHKNRGDX-SIKLNZKXSA-N -1 1 504.476 2.283 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(C)ccc32)CCCCC1 ZINC000026376167 561782067 /nfs/dbraw/zinc/78/20/67/561782067.db2.gz DLQYBJRFYUMKRJ-VMPREFPWSA-N -1 1 710.769 2.060 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(Cl)ccc32)CCCCC1 ZINC000026376169 561782016 /nfs/dbraw/zinc/78/20/16/561782016.db2.gz IHAHKOBLYCNBRD-NSOVKSMOSA-N -1 1 731.187 2.405 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2cc(C)c3ccccc32)CCCCC1 ZINC000026376584 561782116 /nfs/dbraw/zinc/78/21/16/561782116.db2.gz KELHZTVETRVDHZ-VMPREFPWSA-N -1 1 710.769 2.060 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2c(C)cc3ccccc32)CCCCC1 ZINC000026378705 561782994 /nfs/dbraw/zinc/78/29/94/561782994.db2.gz VCDSLHCXSZNLDF-VMPREFPWSA-N -1 1 710.769 2.060 1 0 KEAFMM 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)ccc1O ZINC000026745443 561818764 /nfs/dbraw/zinc/81/87/64/561818764.db2.gz WNUQYWNOPBJDHK-YTMVLYRLSA-N -1 1 689.813 2.305 1 0 KEAFMM CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC[C@@H](O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000026838926 561825196 /nfs/dbraw/zinc/82/51/96/561825196.db2.gz FITBNCMDDVVHAC-NGBOMFCPSA-N -1 1 660.768 2.385 1 0 KEAFMM CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC[C@H](O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000026838930 561825163 /nfs/dbraw/zinc/82/51/63/561825163.db2.gz FITBNCMDDVVHAC-NKALVDGLSA-N -1 1 660.768 2.385 1 0 KEAFMM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(OCC(=O)[O-])cc2)cc1 ZINC000027108750 561840860 /nfs/dbraw/zinc/84/08/60/561840860.db2.gz YCBVIUUCNAGJPI-IGKIAQTJSA-N -1 1 573.624 2.413 1 0 KEAFMM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(OCC(=O)[O-])c2)cc1 ZINC000027109028 561840894 /nfs/dbraw/zinc/84/08/94/561840894.db2.gz PEQOUGKDQPMJIF-IGKIAQTJSA-N -1 1 573.624 2.413 1 0 KEAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](CC(=O)Nc3nn[n-]n3)C1=O)C2 ZINC000027318336 561852036 /nfs/dbraw/zinc/85/20/36/561852036.db2.gz LYNOJZAFWZEKEI-FSSMZHOCSA-N -1 1 609.753 2.408 1 0 KEAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](CC(=O)Nc3nnn[n-]3)C1=O)C2 ZINC000027318336 561852034 /nfs/dbraw/zinc/85/20/34/561852034.db2.gz LYNOJZAFWZEKEI-FSSMZHOCSA-N -1 1 609.753 2.408 1 0 KEAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3nn[n-]n3)C1=O)C2 ZINC000027318836 561852158 /nfs/dbraw/zinc/85/21/58/561852158.db2.gz TWWCJZNLFSENAH-WOIMOHSLSA-N -1 1 567.716 2.469 1 0 KEAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1nn[n-]n1)C2 ZINC000027322184 561852866 /nfs/dbraw/zinc/85/28/66/561852866.db2.gz JKTUEPGFZMZOAR-AOLGGSBGSA-N -1 1 554.717 2.196 1 0 KEAFMM CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)c1nn[n-]n1 ZINC000027761739 561884066 /nfs/dbraw/zinc/88/40/66/561884066.db2.gz ATKQOXZZYQSMNJ-CAIZAGQASA-N -1 1 551.595 2.394 1 0 KEAFMM CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CCC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000028220860 561907279 /nfs/dbraw/zinc/90/72/79/561907279.db2.gz NQOAAFVXBYLPDO-NXCFDTQHSA-N -1 1 553.656 2.304 1 0 KEAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CCC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000028220869 561907274 /nfs/dbraw/zinc/90/72/74/561907274.db2.gz NQOAAFVXBYLPDO-GSDHBNRESA-N -1 1 553.656 2.304 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3cccc(O)c3c2)CCCCC1 ZINC000028224238 561907637 /nfs/dbraw/zinc/90/76/37/561907637.db2.gz MMVMGVXKNYWPLG-KYJUHHDHSA-N -1 1 723.764 2.199 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2c(O)ccc3ccccc32)CCCCC1 ZINC000028225027 561907775 /nfs/dbraw/zinc/90/77/75/561907775.db2.gz DXUDLEHAROCUHM-KYJUHHDHSA-N -1 1 723.764 2.199 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccc(O)cc32)CCCCC1 ZINC000028225339 561907931 /nfs/dbraw/zinc/90/79/31/561907931.db2.gz RDKFVKFIXDCKSO-CONSDPRKSA-N -1 1 723.764 2.199 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000028225403 561907937 /nfs/dbraw/zinc/90/79/37/561907937.db2.gz MNFGRMAJNGDXMU-CONSDPRKSA-N -1 1 707.765 2.493 1 0 KEAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3cc(O)ccc32)CCCCC1 ZINC000028227136 561908352 /nfs/dbraw/zinc/90/83/52/561908352.db2.gz PFCILBBKLLZRAF-CONSDPRKSA-N -1 1 723.764 2.199 1 0 KEAFMM CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC1N=NN=N1)C(=O)N[C@@H](CCC1N=NN=N1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000028234263 561909576 /nfs/dbraw/zinc/90/95/76/561909576.db2.gz GPQCZEPNEQGMEG-XHVFSLISSA-N -1 1 683.775 2.161 1 0 KEAFMM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2C(=O)N2CCN(CC(=O)[O-])CC2)cc1 ZINC000028362903 561917025 /nfs/dbraw/zinc/91/70/25/561917025.db2.gz TYMWDMLMYBQYEN-HSZRJFAPSA-N -1 1 507.591 2.401 1 0 KEAFMM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)N2CCN(CC(=O)[O-])CC2)cc1 ZINC000028362910 561917028 /nfs/dbraw/zinc/91/70/28/561917028.db2.gz TYMWDMLMYBQYEN-QHCPKHFHSA-N -1 1 507.591 2.401 1 0 KEAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc3c(n1)NCCC3)C(=O)[O-])C(=O)C2 ZINC000028364402 561917326 /nfs/dbraw/zinc/91/73/26/561917326.db2.gz QFKUDHXQVSUGKR-ZTEVPRNISA-N -1 1 534.679 2.037 1 0 KEAFMM COc1cc(CC(=O)N2CCC[C@@H]2C(=O)N2CCN(CC(=O)[O-])CC2)ccc1NC(=O)Nc1ccccc1C ZINC000028365631 561917549 /nfs/dbraw/zinc/91/75/49/561917549.db2.gz ASBZESJHVHSKOI-HSZRJFAPSA-N -1 1 537.617 2.410 1 0 KEAFMM COc1cc(CC(=O)N2CC=C[C@@H]2C(=O)N2CCN(CC(=O)[O-])CC2)ccc1NC(=O)Nc1ccccc1C ZINC000028369955 561918197 /nfs/dbraw/zinc/91/81/97/561918197.db2.gz CBKWFBALGVYSLI-HSZRJFAPSA-N -1 1 535.601 2.186 1 0 KEAFMM COc1cc(CC(=O)N2CC=C[C@H]2C(=O)N2CCN(CC(=O)[O-])CC2)ccc1NC(=O)Nc1ccccc1C ZINC000028369962 561918187 /nfs/dbraw/zinc/91/81/87/561918187.db2.gz CBKWFBALGVYSLI-QHCPKHFHSA-N -1 1 535.601 2.186 1 0 KEAFMM CC(C)CO[C@@H]1CC[C@H]([N@@H+](C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](COC(=O)CCc2ccccc2)O1 ZINC000028530529 561934866 /nfs/dbraw/zinc/93/48/66/561934866.db2.gz XSTUCGTVPSTIPX-UUMQFCMKSA-N -1 1 669.772 2.412 1 0 KEAFMM CC(C)CO[C@@H]1CC[C@H]([N@H+](C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](COC(=O)CCc2ccccc2)O1 ZINC000028530529 561934865 /nfs/dbraw/zinc/93/48/65/561934865.db2.gz XSTUCGTVPSTIPX-UUMQFCMKSA-N -1 1 669.772 2.412 1 0 KEAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CC(N)=O)ccc4O)c3O)[nH]c2c1 ZINC000028572548 561940166 /nfs/dbraw/zinc/94/01/66/561940166.db2.gz QFTROXOLPJGHQT-CQSZACIVSA-N -1 1 517.498 2.263 1 0 KEAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CC(N)=O)ccc4O)c3O)[nH]c2c1 ZINC000028572549 561940223 /nfs/dbraw/zinc/94/02/23/561940223.db2.gz QFTROXOLPJGHQT-AWEZNQCLSA-N -1 1 517.498 2.263 1 0 KEAFMM 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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 562009665 /nfs/dbraw/zinc/00/96/65/562009665.db2.gz QEABVDDCGKDZQS-VWLOTQADSA-N -1 1 598.744 2.077 1 0 KEAFMM O=C([O-])[C@@H](Cc1ccc(NC(=O)c2cccc(NC3=NCCN3)c2)cc1)NS(=O)(=O)c1ccccc1 ZINC000029311806 562012044 /nfs/dbraw/zinc/01/20/44/562012044.db2.gz YTPVKTLAFFSGBR-JOCHJYFZSA-N -1 1 507.572 2.284 1 0 KEAFMM O=C([O-])[C@H](Cc1ccc(NC(=O)c2cccc(NC3=NCCN3)c2)cc1)NS(=O)(=O)c1ccccc1 ZINC000029311813 562012028 /nfs/dbraw/zinc/01/20/28/562012028.db2.gz YTPVKTLAFFSGBR-QFIPXVFZSA-N -1 1 507.572 2.284 1 0 KEAFMM O=C([O-])[C@H](Cc1ccc(OCc2nn[nH]n2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000029343809 562015849 /nfs/dbraw/zinc/01/58/49/562015849.db2.gz IGRGIQWZKAUHDT-OALUTQOASA-N -1 1 569.427 2.051 1 0 KEAFMM Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1 ZINC000029410640 562021549 /nfs/dbraw/zinc/02/15/49/562021549.db2.gz DEVLAPUHLDQYKC-QHCPKHFHSA-N -1 1 571.594 2.498 1 0 KEAFMM Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1 ZINC000029410643 562021599 /nfs/dbraw/zinc/02/15/99/562021599.db2.gz DEVLAPUHLDQYKC-HSZRJFAPSA-N -1 1 571.594 2.498 1 0 KEAFMM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000033360308 562037224 /nfs/dbraw/zinc/03/72/24/562037224.db2.gz MPMUDVMRFYJRLP-XDIGFQIYSA-N -1 1 703.837 2.247 1 0 in-vitro KEAFMM CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(nn3c2[C@H](C)CCC3)c(=O)[n-]1 ZINC000034251404 562038499 /nfs/dbraw/zinc/03/84/99/562038499.db2.gz NFEUJXUJQIRMLU-OAHLLOKOSA-N -1 1 501.613 2.216 1 0 KEAFMM CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(nn3c2[C@@H](C)CCC3)c(=O)[n-]1 ZINC000034251405 562038517 /nfs/dbraw/zinc/03/85/17/562038517.db2.gz NFEUJXUJQIRMLU-HNNXBMFYSA-N -1 1 501.613 2.216 1 0 KEAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1 ZINC000034804649 562043205 /nfs/dbraw/zinc/04/32/05/562043205.db2.gz JCBJULMYEXYZRC-AWEZNQCLSA-N -1 1 532.513 2.403 1 0 KEAFMM CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(CC(=O)NCc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F ZINC000036241791 562051967 /nfs/dbraw/zinc/05/19/67/562051967.db2.gz IUUYPAYSACVEPI-DEOSSOPVSA-N -1 1 611.577 2.107 1 0 KEAFMM CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(CC(=O)NCc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F ZINC000036241793 562051973 /nfs/dbraw/zinc/05/19/73/562051973.db2.gz IUUYPAYSACVEPI-XMMPIXPASA-N -1 1 611.577 2.107 1 0 KEAFMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1 ZINC000036330723 562055953 /nfs/dbraw/zinc/05/59/53/562055953.db2.gz AJBQIBQEWMLQEI-ZEQRLZLVSA-N -1 1 540.665 2.441 1 0 KEAFMM CCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(nn3c2CCCC3)c(=O)[n-]1 ZINC000038404783 562071891 /nfs/dbraw/zinc/07/18/91/562071891.db2.gz LWDOPFCOFQXPFZ-UHFFFAOYSA-N -1 1 501.613 2.045 1 0 KEAFMM CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[n-]1 ZINC000042799573 562087887 /nfs/dbraw/zinc/08/78/87/562087887.db2.gz COVMDAYFLBAMRZ-UHFFFAOYSA-N -1 1 558.709 2.148 1 0 KEAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccccc1 ZINC000042803081 562087982 /nfs/dbraw/zinc/08/79/82/562087982.db2.gz ISUHYDNNFIRLMN-QKDODKLFSA-N -1 1 558.635 2.431 1 0 in-vivo KEAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)[O-])C(=O)N(C)c1ccccc1 ZINC000042806747 562089848 /nfs/dbraw/zinc/08/98/48/562089848.db2.gz HEKBLCZSNQVJKZ-IARZGTGTSA-N -1 1 572.662 2.455 1 0 in-vivo KEAFMM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)c(CC)c2[n-]1 ZINC000043120741 562646105 /nfs/dbraw/zinc/64/61/05/562646105.db2.gz MPLBAUPFTBFKCG-UHFFFAOYSA-N -1 1 502.593 2.202 1 0 KEAFMM CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CCC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000043409296 562648287 /nfs/dbraw/zinc/64/82/87/562648287.db2.gz NQOAAFVXBYLPDO-CYXNTTPDSA-N -1 1 553.656 2.304 1 0 KEAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CCC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000043409301 562648257 /nfs/dbraw/zinc/64/82/57/562648257.db2.gz NQOAAFVXBYLPDO-ZNZIZOMTSA-N -1 1 553.656 2.304 1 0 KEAFMM CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@@H](C)COC)[n-]c(=O)c2nn1Cc1ccccn1 ZINC000044281744 562653247 /nfs/dbraw/zinc/65/32/47/562653247.db2.gz AXJKWRLSLUKVML-IBGZPJMESA-N -1 1 596.714 2.340 1 0 KEAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N(C)c1ccccc1 ZINC000044307076 562653941 /nfs/dbraw/zinc/65/39/41/562653941.db2.gz HEKBLCZSNQVJKZ-KCHLEUMXSA-N -1 1 572.662 2.455 1 0 in-vivo KEAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)NCc1ccccc1 ZINC000044307641 562654054 /nfs/dbraw/zinc/65/40/54/562654054.db2.gz RBFLTKCFTXQSNZ-KCHLEUMXSA-N -1 1 572.662 2.108 1 0 in-vivo KEAFMM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCN(C)CC3)nc(-c3ccccc3)n2)CC1 ZINC000049670030 562668188 /nfs/dbraw/zinc/66/81/88/562668188.db2.gz NDKVFAXEDFVNPY-DEOSSOPVSA-N -1 1 609.728 2.330 1 0 KEAFMM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2nc(-c3ccccc3)cc(N3CCN(C)CC3)n2)CC1 ZINC000049679699 562668991 /nfs/dbraw/zinc/66/89/91/562668991.db2.gz AXDLCTBYPALFAX-DEOSSOPVSA-N -1 1 609.728 2.330 1 0 KEAFMM CNC(=O)[C@@H]1CN(C(=O)CCCNC(=O)OC(C)(C)C)C[C@H]1C(=O)NC[C@H]([N-]S(=O)(=O)c1cc(Cl)sc1Cl)C(=O)OC(C)(C)C ZINC000049694561 562669493 /nfs/dbraw/zinc/66/94/93/562669493.db2.gz JMNWLHXNAOLJIR-ZACQAIPSSA-N -1 1 714.691 2.285 1 0 KEAFMM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCN(CCO)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049745840 562674121 /nfs/dbraw/zinc/67/41/21/562674121.db2.gz DXBRLEMSFCNTSC-MHZLTWQESA-N -1 1 638.766 2.297 1 0 KEAFMM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCN(C(=O)CN(C)C)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049767369 562677538 /nfs/dbraw/zinc/67/75/38/562677538.db2.gz JNQSNJANVBQRBM-NDEPHWFRSA-N -1 1 679.819 2.393 1 0 KEAFMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000049780351 562681689 /nfs/dbraw/zinc/68/16/89/562681689.db2.gz ZLWIPOCXVLMIHY-KCHLEUMXSA-N -1 1 599.644 2.492 1 0 KEAFMM CC(C)C(=O)O[C@@H]1[C@@H](Cc2ccccc2)C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H]1C ZINC000049872349 562689943 /nfs/dbraw/zinc/68/99/43/562689943.db2.gz POEKVQXERPXKAO-NIBHENIISA-N -1 1 540.569 2.363 1 0 KEAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccccc1 ZINC000049881844 562691207 /nfs/dbraw/zinc/69/12/07/562691207.db2.gz ISUHYDNNFIRLMN-VJGNERBWSA-N -1 1 558.635 2.431 1 0 in-vivo KEAFMM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2n[n-]c(=S)n2C)c1 ZINC000049937641 562694998 /nfs/dbraw/zinc/69/49/98/562694998.db2.gz UGXUIIBTKBGMMY-ZWWPDORQSA-N -1 1 724.885 2.035 1 0 KEAFMM CCCCCN(C)CC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000058538642 562698896 /nfs/dbraw/zinc/69/88/96/562698896.db2.gz YNRQFMSSDVQNGQ-QUCCMNQESA-N -1 1 561.684 2.446 1 0 KEAFMM CCCCC[N@@H+](C)CC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000058538642 562698895 /nfs/dbraw/zinc/69/88/95/562698895.db2.gz YNRQFMSSDVQNGQ-QUCCMNQESA-N -1 1 561.684 2.446 1 0 KEAFMM N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)[O-])c1nc2ccccc2[nH]1 ZINC000058555132 562699284 /nfs/dbraw/zinc/69/92/84/562699284.db2.gz XHZHJSMIRRPOFA-TUSQITKMSA-N -1 1 527.581 2.424 1 0 KEAFMM COc1cc([O-])c2c(c1Br)C(=O)OCCN(C)CC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071294235 562716803 /nfs/dbraw/zinc/71/68/03/562716803.db2.gz YMCAKNOCHPDZLD-LBPRGKRZSA-N -1 1 515.386 2.048 1 0 KEAFMM Cn1c(=O)cc(N2CCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071296687 562717616 /nfs/dbraw/zinc/71/76/16/562717616.db2.gz XCIDTTYEFDTNFF-UYOCIXKTSA-N -1 1 502.571 2.319 1 0 KEAFMM COc1cc([O-])c2c(c1Br)C(=O)O[C@H](C)C(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071296745 562717626 /nfs/dbraw/zinc/71/76/26/562717626.db2.gz YFKCENLIOMSWKW-KCJUWKMLSA-N -1 1 545.437 2.421 1 0 KEAFMM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(N5CCOCC5)n4)CC3)c(F)c21 ZINC000071316026 562717809 /nfs/dbraw/zinc/71/78/09/562717809.db2.gz AWAIRTVCGFORCX-UHFFFAOYSA-N -1 1 514.533 2.259 1 0 KEAFMM COc1cc([O-])c2c(c1Br)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071316245 562717847 /nfs/dbraw/zinc/71/78/47/562717847.db2.gz PUWISSRJEBBEOA-JTQLQIEISA-N -1 1 531.410 2.033 1 0 KEAFMM Cn1c(=O)cc(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071317180 562718154 /nfs/dbraw/zinc/71/81/54/562718154.db2.gz NIKHLOHBEKSSNM-NYAPKIOYSA-N -1 1 516.598 2.248 1 0 KEAFMM COc1cc([O-])c2c(c1Br)C(=O)OCC(=O)N(C)CC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071317291 562718170 /nfs/dbraw/zinc/71/81/70/562718170.db2.gz WWOBGHMUNKCAJP-NSHDSACASA-N -1 1 545.437 2.375 1 0 KEAFMM COc1cc([O-])c2c(c1Br)C(=O)OCCN(C(=O)C1CC1)CC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071318420 562718515 /nfs/dbraw/zinc/71/85/15/562718515.db2.gz PRIIVFUITCUBDJ-AWEZNQCLSA-N -1 1 569.434 2.354 1 0 KEAFMM Cn1c(=O)cc(N2CCN(CC/C=C3\c4ccccc4COc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071319391 562718774 /nfs/dbraw/zinc/71/87/74/562718774.db2.gz NIKHLOHBEKSSNM-LIMNOBDPSA-N -1 1 516.598 2.248 1 0 KEAFMM O=C([O-])C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C[NH2+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000072131623 562726666 /nfs/dbraw/zinc/72/66/66/562726666.db2.gz IBGCWDTYGJDIHB-KRCBVYEFSA-N -1 1 664.719 2.163 1 0 KEAFMM CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[n-]c(=O)c2nn1C(C)C ZINC000073200508 562736098 /nfs/dbraw/zinc/73/60/98/562736098.db2.gz QBJRBZBJWBDJGM-UHFFFAOYSA-N -1 1 533.655 2.089 1 0 KEAFMM CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCc3ccccn3)[n-]c(=O)c2nn1CCOC ZINC000082149165 562739661 /nfs/dbraw/zinc/73/96/61/562739661.db2.gz PSPQMORJBNHUIA-UHFFFAOYSA-N -1 1 582.687 2.103 1 0 KEAFMM CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CCN(S(C)(=O)=O)CC3)nc2c(=O)[n-]1 ZINC000082149204 562739626 /nfs/dbraw/zinc/73/96/26/562739626.db2.gz XHEWFWLSKNTLNI-UHFFFAOYSA-N -1 1 650.828 2.258 1 0 KEAFMM CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCC(C)C)[n-]c(=O)c2nn1CCOC ZINC000082149980 562739782 /nfs/dbraw/zinc/73/97/82/562739782.db2.gz OVICJVOCLHPFFM-UHFFFAOYSA-N -1 1 547.682 2.164 1 0 KEAFMM CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[n-]c(=O)c2nn1C1CCC1 ZINC000082154473 562740357 /nfs/dbraw/zinc/74/03/57/562740357.db2.gz XKRXMWPVDJKAJI-UHFFFAOYSA-N -1 1 545.666 2.233 1 0 KEAFMM CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[n-]c(=O)c2nn1CC(C)C ZINC000082154477 562740315 /nfs/dbraw/zinc/74/03/15/562740315.db2.gz NLNFVNNWOWUWAC-UHFFFAOYSA-N -1 1 547.682 2.164 1 0 KEAFMM Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[n-]nc3S(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000084655395 562747490 /nfs/dbraw/zinc/74/74/90/562747490.db2.gz SHVXXWXCQHRDNT-UHFFFAOYSA-N -1 1 551.628 2.158 1 0 KEAFMM O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[n-]nc2S(=O)(=O)c2ccccc2)s1)Nc1ccccc1 ZINC000084655437 562747495 /nfs/dbraw/zinc/74/74/95/562747495.db2.gz WVFQKERPKYTLMN-UHFFFAOYSA-N -1 1 539.642 2.010 1 0 KEAFMM C[NH2+]CN[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 565131791 /nfs/dbraw/zinc/13/17/91/565131791.db2.gz WWEZCFXVQZQUOC-QJJBCJIQSA-N -1 1 671.817 2.139 1 0 biogenic,in-vitro KEAFMM COc1ccc([C@@H]2Oc3c(CC=C(C)C)c([O-])cc(O)c3C(=O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000085643513 291746409 /nfs/dbraw/zinc/74/64/09/291746409.db2.gz IOBUVLOHFKYOAU-DHKHOLKPSA-N -1 1 516.543 2.144 1 0 biogenic,in-vitro KEAFMM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)[O-] ZINC000095539612 562755165 /nfs/dbraw/zinc/75/51/65/562755165.db2.gz ALVONKJSVBZOQC-FWEHEUNISA-N -1 1 713.862 2.253 1 0 KEAFMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000095554661 562761403 /nfs/dbraw/zinc/76/14/03/562761403.db2.gz GFFQNEWZABEFCD-UHFFFAOYSA-N -1 1 516.601 2.066 1 0 KEAFMM NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000095563664 562764027 /nfs/dbraw/zinc/76/40/27/562764027.db2.gz KMWRAUDRFSBFBR-YRCZKMHPSA-N -1 1 661.759 2.148 1 0 KEAFMM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+]C[C@H](CC(C)C)C(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095607812 562783130 /nfs/dbraw/zinc/78/31/30/562783130.db2.gz GCFLCRJGOHZHEC-WRRKRXPISA-N -1 1 803.958 2.424 1 0 KEAFMM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000095611147 562784827 /nfs/dbraw/zinc/78/48/27/562784827.db2.gz HAYMGIBHSIXMMC-XGKFQTDJSA-N -1 1 741.871 2.118 1 0 KEAFMM CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc([O-])c2Cl)C/C(C)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)/C=C\1C ZINC000095613146 562786093 /nfs/dbraw/zinc/78/60/93/562786093.db2.gz KOPAOFAMVCIMRZ-CAHPWJRFSA-N -1 1 839.292 2.464 1 0 KEAFMM CCC[C@@H](C[NH2+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC)C(=O)[O-] ZINC000095613301 562786195 /nfs/dbraw/zinc/78/61/95/562786195.db2.gz IITMMSBFCWYUDQ-AHFGPNKOSA-N -1 1 789.931 2.178 1 0 KEAFMM COc1c([O-])c2c(=O)cc(-c3ccc(O)cc3)oc2cc1O[C@H]1O[C@@H](COC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095911907 565180613 /nfs/dbraw/zinc/18/06/13/565180613.db2.gz UOZVWIWAQMZYKF-VLKHUPQPSA-N -1 1 608.552 2.028 1 0 biogenic,in-vitro KEAFMM COc1c([O-])c2c(=O)cc(-c3ccc(O)cc3)oc2cc1O[C@H]1O[C@@H](COC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095911908 565180596 /nfs/dbraw/zinc/18/05/96/565180596.db2.gz UOZVWIWAQMZYKF-RIQBPDFUSA-N -1 1 608.552 2.028 1 0 biogenic,in-vitro KEAFMM CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)COC)[n-]c(=O)c2nn1Cc1ccccn1 ZINC000096319472 562796592 /nfs/dbraw/zinc/79/65/92/562796592.db2.gz AXJKWRLSLUKVML-LJQANCHMSA-N -1 1 596.714 2.340 1 0 KEAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000096921418 562801408 /nfs/dbraw/zinc/80/14/08/562801408.db2.gz CAHXHVZWSOSITA-HZFUHODCSA-N -1 1 607.107 2.414 1 0 KEAFMM CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])[C@H](C)OC1=O ZINC000096921969 562801636 /nfs/dbraw/zinc/80/16/36/562801636.db2.gz AOOVQQYJUKCBCN-YAILANDNSA-N -1 1 670.712 2.435 1 0 KEAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](CC(=O)Nc3nn[n-]n3)C1=O)C2 ZINC000100044560 562806387 /nfs/dbraw/zinc/80/63/87/562806387.db2.gz LYNOJZAFWZEKEI-JGGZPODLSA-N -1 1 609.753 2.408 1 0 KEAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](CC(=O)Nc3nnn[n-]3)C1=O)C2 ZINC000100044560 562806386 /nfs/dbraw/zinc/80/63/86/562806386.db2.gz LYNOJZAFWZEKEI-JGGZPODLSA-N -1 1 609.753 2.408 1 0 KEAFMM C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccnc(NCC(=O)[O-])n3)c(-c3ccc(F)cc3)[nH]2)OC1 ZINC000100957642 562808547 /nfs/dbraw/zinc/80/85/47/562808547.db2.gz SJQWBEVDMPJRGT-RZFKFIIISA-N -1 1 526.525 2.080 1 0 KEAFMM CC(C)(CO)[C@H]1C([O-])=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000101870065 562812295 /nfs/dbraw/zinc/81/22/95/562812295.db2.gz MLSAPZBKPFZTTE-JOCHJYFZSA-N -1 1 551.618 2.479 1 0 KEAFMM C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccnc(NCCC(=O)[O-])n3)c(-c3ccc(F)cc3)[nH]2)OC1 ZINC000102259267 562813072 /nfs/dbraw/zinc/81/30/72/562813072.db2.gz WZSSUMIWUWUNPL-OJBMAJLDSA-N -1 1 540.552 2.470 1 0 KEAFMM CC(=O)OCCOC(=O)[C@@H](CS[C@H]1CCC[C@H](C)OC(=O)Cc2cc([O-])cc(O)c2C(=O)C1)OC(C)=O ZINC000103273738 562823133 /nfs/dbraw/zinc/82/31/33/562823133.db2.gz QDQXSVXGAZHQLE-OSGPJOMKSA-N -1 1 540.587 2.469 1 0 KEAFMM CCCCCN(C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000136283505 562831140 /nfs/dbraw/zinc/83/11/40/562831140.db2.gz YNRQFMSSDVQNGQ-ICSRJNTNSA-N -1 1 561.684 2.446 1 0 KEAFMM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(CN3CCCCC3)nc(-c3ccccc3)n2)CC1 ZINC000136560656 562831211 /nfs/dbraw/zinc/83/12/11/562831211.db2.gz FNBFXKGKTXQZFN-QHCPKHFHSA-N -1 1 566.659 2.393 1 0 KEAFMM Cc1cc(C(F)F)nn1-c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O ZINC000142272667 562834095 /nfs/dbraw/zinc/83/40/95/562834095.db2.gz DXPVBFUUZMCNAL-GPHJXTMHSA-N -1 1 518.452 2.289 1 0 KEAFMM C[C@@H]1CN2c3c(cc4c(-n5cnc(C(F)(F)F)c5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000142434017 562834183 /nfs/dbraw/zinc/83/41/83/562834183.db2.gz FLSBUYRRUUDPBA-YNEJBJPTSA-N -1 1 522.415 2.062 1 0 KEAFMM C[C@@H]1CN2c3c(cc4c(C(=O)NCC5CCCCC5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000142480591 562834216 /nfs/dbraw/zinc/83/42/16/562834216.db2.gz XKZVGNGZFOYOQU-RRMDADRESA-N -1 1 527.553 2.168 1 0 KEAFMM CSc1nccc(-c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@@H](C)[C@@H]3C3(C2)C(=O)[N-]C(=O)NC3=O)n1 ZINC000142759138 562834285 /nfs/dbraw/zinc/83/42/85/562834285.db2.gz DAIBUTBYIXSWIF-AUSHCKSDSA-N -1 1 512.523 2.037 1 0 KEAFMM C[C@@H]1CN2c3c(cc4c(N(C)Cc5ccccc5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000142814495 562834365 /nfs/dbraw/zinc/83/43/65/562834365.db2.gz MMBOMVDEWMUTNS-HKZYLEAXSA-N -1 1 507.522 2.494 1 0 KEAFMM CSc1cnc(-c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@@H](C)[C@@H]3C3(C2)C(=O)[N-]C(=O)NC3=O)cn1 ZINC000143017361 562834479 /nfs/dbraw/zinc/83/44/79/562834479.db2.gz NOXJFJCYWYXABJ-KFTBIWSRSA-N -1 1 512.523 2.037 1 0 KEAFMM Cc1cc(C(F)(F)F)nn1-c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O ZINC000143353457 562834929 /nfs/dbraw/zinc/83/49/29/562834929.db2.gz TWZPAVAWHLWYIE-GPHJXTMHSA-N -1 1 536.442 2.371 1 0 KEAFMM COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)[N-]C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000143439178 562835025 /nfs/dbraw/zinc/83/50/25/562835025.db2.gz HWDTYKLRJSUVIU-UHFFFAOYSA-N -1 1 519.668 2.435 1 0 KEAFMM C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5Cc5ccccc5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000145683856 562837469 /nfs/dbraw/zinc/83/74/69/562837469.db2.gz JLXMYAJFQIXAQU-QNJSMHKSSA-N -1 1 563.542 2.426 1 0 KEAFMM C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5CCCF)noc4c3Cl)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000145784253 562837603 /nfs/dbraw/zinc/83/76/03/562837603.db2.gz DTXNDWZPPUGHLG-KACXOKKCSA-N -1 1 549.943 2.447 1 0 KEAFMM C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5Cc5ccccc5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000145788512 562837610 /nfs/dbraw/zinc/83/76/10/562837610.db2.gz JLXMYAJFQIXAQU-CBOLQGMNSA-N -1 1 563.542 2.426 1 0 KEAFMM CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCCc1ccccc1)C(=O)[O-] ZINC000169320073 562856339 /nfs/dbraw/zinc/85/63/39/562856339.db2.gz IBGIBNRPBGUFMR-MKJLADKOSA-N -1 1 690.687 2.409 1 0 KEAFMM CC(C)C[C@H](NC(=O)CCC(=O)Nc1[n-]c(=O)ncc1F)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 ZINC000169321412 562856678 /nfs/dbraw/zinc/85/66/78/562856678.db2.gz KFKWBJLYNVMLIY-SFTDATJTSA-N -1 1 545.612 2.433 1 0 KEAFMM CS(=O)(=O)c1ccc(-c2cc3c(O)c(C(=O)NCCC(=O)[O-])ncc3n(Cc3ccccc3)c2=O)cc1 ZINC000169711030 562870804 /nfs/dbraw/zinc/87/08/04/562870804.db2.gz WTCRPKPHESXAFH-UHFFFAOYSA-N -1 1 521.551 2.425 1 0 KEAFMM C[C@@H]1CN2c3c(cc4c(OC(=O)OC(C)(C)C)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000202889494 562873935 /nfs/dbraw/zinc/87/39/35/562873935.db2.gz SIVSSOJBVQDNDJ-KCWFYHRYSA-N -1 1 504.471 2.172 1 0 KEAFMM O=C(C=Cc1ccccc1)OC[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])cc(-c4ccc(O)cc4)oc-3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000473249648 562905161 /nfs/dbraw/zinc/90/51/61/562905161.db2.gz XOLPIGVCJFIOOY-PWTWCKKXSA-N -1 1 562.527 2.314 1 0 KEAFMM COc1ccc2ncc(F)c(C[C@H](OCC(=O)[O-])C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000653775543 562911920 /nfs/dbraw/zinc/91/19/20/562911920.db2.gz RLOHBNCVBSQIDR-KXJCJMOQSA-N -1 1 567.574 2.387 1 0 KEAFMM COc1ccc2ncc(F)c(C[C@@H](OCC(=O)[O-])C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000653775544 562911954 /nfs/dbraw/zinc/91/19/54/562911954.db2.gz RLOHBNCVBSQIDR-YMDIGOJVSA-N -1 1 567.574 2.387 1 0 KEAFMM COC(=O)[C@H](NS(=O)(=O)c1cccc(S(=O)(=O)[N-][C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1 ZINC000038152179 562067123 /nfs/dbraw/zinc/06/71/23/562067123.db2.gz JJRMHYMYNHGSFM-SZPZYZBQSA-N -1 1 532.596 2.072 3 0 KEAFMM COC(=O)[C@@H]([N-]S(=O)(=O)c1cccc(S(=O)(=O)N[C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1 ZINC000038152180 562067115 /nfs/dbraw/zinc/06/71/15/562067115.db2.gz JJRMHYMYNHGSFM-VXKWHMMOSA-N -1 1 532.596 2.072 3 0 KEAFMM COC(=O)[C@H]([N-]S(=O)(=O)c1cccc(S(=O)(=O)N[C@@H](C(=O)OC)c2ccccc2)c1)c1ccccc1 ZINC000038152181 562067168 /nfs/dbraw/zinc/06/71/68/562067168.db2.gz JJRMHYMYNHGSFM-FGZHOGPDSA-N -1 1 532.596 2.072 3 0 KEAFMM C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2c([N-]S(C)(=O)=O)cccc2C1=O ZINC000061947742 562704098 /nfs/dbraw/zinc/70/40/98/562704098.db2.gz XRGQPJVDOISURQ-JLHGSKIFSA-N -1 1 519.620 2.108 3 0 KEAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c([N-]S(=O)(=O)c3cn(C)cn3)cccc2C1=O ZINC000066129654 562712989 /nfs/dbraw/zinc/71/29/89/562712989.db2.gz GCPGXRMRFYBLHC-OSWQYVSFSA-N -1 1 585.683 2.302 3 0 KEAFMM C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc([N-]S(=O)(=O)c3cn(C)cn3)cc2C1=O ZINC000066166027 562713990 /nfs/dbraw/zinc/71/39/90/562713990.db2.gz SKFNKOOUFKEYRH-OSWQYVSFSA-N -1 1 585.683 2.271 3 0 KEAFMM C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2c([N-]S(=O)(=O)c3cn(C)cn3)cccc2C1=O ZINC000095566929 562765354 /nfs/dbraw/zinc/76/53/54/562765354.db2.gz DDQLYIUKNQCJGE-XLNZFTOWSA-N -1 1 585.683 2.271 3 0 KEAFMM