smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)[nH]c(-c1ccc(OC)c(O[P@](=O)([O-])O)c1)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003917690 561685342 /nfs/dbraw/zinc/68/53/42/561685342.db2.gz YWSOZXSQASHKQU-UHFFFAOYSA-N -1 2 543.465 4.580 1 0 KJAFLM COc1ccc2c(c1)[nH]c(-c1ccc(OC)c(O[P@@](=O)([O-])O)c1)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003917690 561685340 /nfs/dbraw/zinc/68/53/40/561685340.db2.gz YWSOZXSQASHKQU-UHFFFAOYSA-N -1 2 543.465 4.580 1 0 KJAFLM CC(C)C[C@H]([NH2+][C@@H](CCc1cccc2ccccc21)[P@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003931916 561687699 /nfs/dbraw/zinc/68/76/99/561687699.db2.gz CEWALNPBFDYZAE-HZFUHODCSA-N -1 2 565.607 4.574 1 0 KJAFLM CC(C)C[C@H]([NH2+][C@@H](CCc1cccc2ccccc21)[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003931916 561687697 /nfs/dbraw/zinc/68/76/97/561687697.db2.gz CEWALNPBFDYZAE-HZFUHODCSA-N -1 2 565.607 4.574 1 0 KJAFLM C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\[NH+]=C(/C=C4\NC(=O)[C@H](C)\C4=C\C)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000004096951 560194291 /nfs/dbraw/zinc/19/42/91/560194291.db2.gz SNHIGJASYQUMKZ-NSNBCYBJSA-N -1 2 584.673 4.886 1 0 in-vitro KJAFLM CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1[S-] ZINC000013533022 561717785 /nfs/dbraw/zinc/71/77/85/561717785.db2.gz QCIWKCRHSXGAJL-UHFFFAOYSA-N -1 2 500.433 4.727 1 0 KJAFLM CC(C)C[C@H]([NH2+][C@H](CCc1cccc2ccccc21)[P@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000014276933 561738904 /nfs/dbraw/zinc/73/89/04/561738904.db2.gz CEWALNPBFDYZAE-KCHLEUMXSA-N -1 2 565.607 4.574 1 0 KJAFLM CC(C)C[C@H]([NH2+][C@H](CCc1cccc2ccccc21)[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000014276933 561738902 /nfs/dbraw/zinc/73/89/02/561738902.db2.gz CEWALNPBFDYZAE-KCHLEUMXSA-N -1 2 565.607 4.574 1 0 KJAFLM C[N@@H+](Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc2ccccc2Cl)s1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000014942804 561740255 /nfs/dbraw/zinc/74/02/55/561740255.db2.gz FIEQQFOHZKVJLV-NRFANRHFSA-N -1 2 591.107 4.513 1 0 KJAFLM C[N@H+](Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc2ccccc2Cl)s1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000014942804 561740253 /nfs/dbraw/zinc/74/02/53/561740253.db2.gz FIEQQFOHZKVJLV-NRFANRHFSA-N -1 2 591.107 4.513 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1 ZINC000014944841 561742748 /nfs/dbraw/zinc/74/27/48/561742748.db2.gz QTYKSUZAVYPFNL-KYJUHHDHSA-N -1 2 628.622 4.823 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1 ZINC000014944841 561742746 /nfs/dbraw/zinc/74/27/46/561742746.db2.gz QTYKSUZAVYPFNL-KYJUHHDHSA-N -1 2 628.622 4.823 1 0 KJAFLM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Br)c4O)c3O)[nH]c2c1 ZINC000014956798 561747748 /nfs/dbraw/zinc/74/77/48/561747748.db2.gz GRWCDFVTCGNROE-GFCCVEGCSA-N -1 2 573.787 4.651 1 0 KJAFLM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Br)c4O)c3O)[nH]c2c1 ZINC000014956800 561747845 /nfs/dbraw/zinc/74/78/45/561747845.db2.gz GRWCDFVTCGNROE-LBPRGKRZSA-N -1 2 573.787 4.651 1 0 KJAFLM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4O)c3O)[nH]c2c1 ZINC000014956803 561747711 /nfs/dbraw/zinc/74/77/11/561747711.db2.gz PMAHIFZGWJQMHM-GFCCVEGCSA-N -1 2 529.336 4.542 1 0 KJAFLM NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4O)c3O)nc2c1 ZINC000014956803 561747709 /nfs/dbraw/zinc/74/77/09/561747709.db2.gz PMAHIFZGWJQMHM-GFCCVEGCSA-N -1 2 529.336 4.542 1 0 KJAFLM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4O)c3O)[nH]c2c1 ZINC000014956807 561747725 /nfs/dbraw/zinc/74/77/25/561747725.db2.gz PMAHIFZGWJQMHM-LBPRGKRZSA-N -1 2 529.336 4.542 1 0 KJAFLM NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4O)c3O)nc2c1 ZINC000014956807 561747723 /nfs/dbraw/zinc/74/77/23/561747723.db2.gz PMAHIFZGWJQMHM-LBPRGKRZSA-N -1 2 529.336 4.542 1 0 KJAFLM CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2 ZINC000016052419 561753868 /nfs/dbraw/zinc/75/38/68/561753868.db2.gz OMBVEVHRIQULKW-DNQXCXABSA-N -1 2 522.617 4.987 1 0 in-vitro KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2cccc3ccccc32)no1 ZINC000026395361 561786773 /nfs/dbraw/zinc/78/67/73/561786773.db2.gz RAFRRAJAGCQDGB-CONSDPRKSA-N -1 2 653.632 4.914 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2cccc3ccccc32)no1 ZINC000026395361 561786772 /nfs/dbraw/zinc/78/67/72/561786772.db2.gz RAFRRAJAGCQDGB-CONSDPRKSA-N -1 2 653.632 4.914 1 0 KJAFLM CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=S)NCCC)cc1 ZINC000026402854 561788936 /nfs/dbraw/zinc/78/89/36/561788936.db2.gz GDSLHOABJYZYOG-UHFFFAOYSA-N -1 2 560.767 4.924 1 0 KJAFLM CC[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)c1cccc(CC2CCCCC2)c1 ZINC000026404385 561789486 /nfs/dbraw/zinc/78/94/86/561789486.db2.gz FJIJSUKUSRNUMT-UIOOFZCWSA-N -1 2 516.575 4.596 1 0 KJAFLM CC[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)c1cccc(CC2CCCCC2)c1 ZINC000026404385 561789483 /nfs/dbraw/zinc/78/94/83/561789483.db2.gz FJIJSUKUSRNUMT-UIOOFZCWSA-N -1 2 516.575 4.596 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3cccc4ccccc43)cc2)C1=O ZINC000026737048 561817681 /nfs/dbraw/zinc/81/76/81/561817681.db2.gz AKMACIDTSAASHE-ACHIHNKUSA-N -1 2 629.650 4.723 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3cccc4ccccc43)cc2)C1=O ZINC000026737048 561817680 /nfs/dbraw/zinc/81/76/80/561817680.db2.gz AKMACIDTSAASHE-ACHIHNKUSA-N -1 2 629.650 4.723 1 0 KJAFLM Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C(=O)[O-])cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000027076519 561834426 /nfs/dbraw/zinc/83/44/26/561834426.db2.gz XXMMPKQWFWFTFD-UHFFFAOYSA-N -1 2 628.505 4.625 1 0 KJAFLM CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)[O-])cc2)nc1 ZINC000027076523 561834383 /nfs/dbraw/zinc/83/43/83/561834383.db2.gz LSWVZSPAWLWFAD-UHFFFAOYSA-N -1 2 595.703 4.910 1 0 KJAFLM C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027324977 561853292 /nfs/dbraw/zinc/85/32/92/561853292.db2.gz LNUGGZSSAXGMON-QYBDOPJKSA-N -1 2 671.569 4.779 1 0 KJAFLM C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027324977 561853290 /nfs/dbraw/zinc/85/32/90/561853290.db2.gz LNUGGZSSAXGMON-QYBDOPJKSA-N -1 2 671.569 4.779 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027330296 561854754 /nfs/dbraw/zinc/85/47/54/561854754.db2.gz QMRZIGJBOKWGSJ-UIOOFZCWSA-N -1 2 646.559 4.688 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027330296 561854752 /nfs/dbraw/zinc/85/47/52/561854752.db2.gz QMRZIGJBOKWGSJ-UIOOFZCWSA-N -1 2 646.559 4.688 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000027330577 561854761 /nfs/dbraw/zinc/85/47/61/561854761.db2.gz KFDCVBWXWCZIOI-UIOOFZCWSA-N -1 2 647.452 4.976 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000027330577 561854758 /nfs/dbraw/zinc/85/47/58/561854758.db2.gz KFDCVBWXWCZIOI-UIOOFZCWSA-N -1 2 647.452 4.976 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027408298 561856021 /nfs/dbraw/zinc/85/60/21/561856021.db2.gz GMOMHQHJJNLFRM-SVBPBHIXSA-N -1 2 671.569 4.779 1 0 KJAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027408298 561856019 /nfs/dbraw/zinc/85/60/19/561856019.db2.gz GMOMHQHJJNLFRM-SVBPBHIXSA-N -1 2 671.569 4.779 1 0 KJAFLM C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)Cc1ccc(F)c(F)c1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027412550 561856563 /nfs/dbraw/zinc/85/65/63/561856563.db2.gz PVIWMUBSVVGDRQ-FYSMJZIKSA-N -1 2 668.512 4.576 1 0 KJAFLM C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)Cc1ccc(F)c(F)c1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027412550 561856562 /nfs/dbraw/zinc/85/65/62/561856562.db2.gz PVIWMUBSVVGDRQ-FYSMJZIKSA-N -1 2 668.512 4.576 1 0 KJAFLM CCCCCCN(CCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)NC(C)=O)C(C)C ZINC000027431045 561859375 /nfs/dbraw/zinc/85/93/75/561859375.db2.gz VSMBWVBVCNNZOS-RNCAPKPVSA-N -1 2 674.767 4.596 1 0 KJAFLM CCCCCCN(CCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)NC(C)=O)C(C)C ZINC000027431045 561859373 /nfs/dbraw/zinc/85/93/73/561859373.db2.gz VSMBWVBVCNNZOS-RNCAPKPVSA-N -1 2 674.767 4.596 1 0 KJAFLM O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]C[P@@](=O)([O-])O ZINC000027555084 561869306 /nfs/dbraw/zinc/86/93/06/561869306.db2.gz DKWZZPNPMONVAM-DQEYMECFSA-N -1 2 586.537 4.933 1 0 KJAFLM O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]C[P@](=O)([O-])O ZINC000027555084 561869305 /nfs/dbraw/zinc/86/93/05/561869305.db2.gz DKWZZPNPMONVAM-DQEYMECFSA-N -1 2 586.537 4.933 1 0 KJAFLM Cn1c(=O)c(-c2c(Cl)ccc(O)c2Cl)cc2cnc(Nc3ccc(OCCCC(=O)[O-])cc3)nc21 ZINC000028332179 561912929 /nfs/dbraw/zinc/91/29/29/561912929.db2.gz SXVBTYGFHRAPKX-UHFFFAOYSA-N -1 2 515.353 4.995 1 0 KJAFLM Cc1cc(COc2ccc(C3(N4CC[NH+](CCCc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028475843 561927977 /nfs/dbraw/zinc/92/79/77/561927977.db2.gz WOGNSQDLIXXYFU-UHFFFAOYSA-N -1 2 577.685 4.774 1 0 KJAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000028528344 561932924 /nfs/dbraw/zinc/93/29/24/561932924.db2.gz TVHAGEQIVNNPMM-UHFFFAOYSA-N -1 2 551.533 4.823 1 0 KJAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000028528344 561932922 /nfs/dbraw/zinc/93/29/22/561932922.db2.gz TVHAGEQIVNNPMM-UHFFFAOYSA-N -1 2 551.533 4.823 1 0 KJAFLM O=C(c1ccc(O)cc1)N(Cc1ccc(-c2csnn2)cc1)Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1 ZINC000028528641 561933356 /nfs/dbraw/zinc/93/33/56/561933356.db2.gz MKYGAIOCZHQORX-UHFFFAOYSA-N -1 2 531.477 4.980 1 0 KJAFLM O=C(c1ccc(O)cc1)N(Cc1ccc(-c2csnn2)cc1)Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1 ZINC000028528641 561933354 /nfs/dbraw/zinc/93/33/54/561933354.db2.gz MKYGAIOCZHQORX-UHFFFAOYSA-N -1 2 531.477 4.980 1 0 KJAFLM CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1=O ZINC000028570813 561939002 /nfs/dbraw/zinc/93/90/02/561939002.db2.gz YCQDIRQHBYCKPY-UHFFFAOYSA-N -1 2 512.566 4.692 1 0 KJAFLM COC(=S)[N-]c1cc(NC(=S)OC)cc(C(=O)N(C)[C@@H](/C=C/C(=O)N[C@@H]2CCCCNC2=O)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000028707018 561949942 /nfs/dbraw/zinc/94/99/42/561949942.db2.gz XGAOOBWGZNOYKC-FGFKIBNASA-N -1 2 666.653 4.704 1 0 KJAFLM O=C(N[C@H]1CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000028756795 561956453 /nfs/dbraw/zinc/95/64/53/561956453.db2.gz ZOHHOKZBOYRVEM-SFHVURJKSA-N -1 2 554.380 4.507 1 0 KJAFLM O=C(N[C@H]1CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000028756795 561956452 /nfs/dbraw/zinc/95/64/52/561956452.db2.gz ZOHHOKZBOYRVEM-SFHVURJKSA-N -1 2 554.380 4.507 1 0 KJAFLM Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2[nH]cc(CCCCOc3cccc(O)c3C(=O)[O-])[nH+]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028978210 561987706 /nfs/dbraw/zinc/98/77/06/561987706.db2.gz LGGCTIPSFMQVAC-NAKRPHOHSA-N -1 2 700.767 4.656 1 0 KJAFLM Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)c2[nH]cc(CCCCOc3cccc(O)c3C(=O)[O-])[nH+]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028978215 561987641 /nfs/dbraw/zinc/98/76/41/561987641.db2.gz LGGCTIPSFMQVAC-LSYYVWMOSA-N -1 2 700.767 4.656 1 0 KJAFLM Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2[nH]cc(CCCCOc3cccc(O)c3C(=O)[O-])[nH+]2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028978222 561987737 /nfs/dbraw/zinc/98/77/37/561987737.db2.gz LGGCTIPSFMQVAC-LEAFIULHSA-N -1 2 700.767 4.656 1 0 KJAFLM Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)c2[nH]cc(CCCCOc3cccc(O)c3C(=O)[O-])[nH+]2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028978229 561987687 /nfs/dbraw/zinc/98/76/87/561987687.db2.gz LGGCTIPSFMQVAC-LBNVMWSVSA-N -1 2 700.767 4.656 1 0 KJAFLM O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCn3cc[nH+]c3)c(C(=O)[O-])c2)O[C@@H]1c1ccccc1O ZINC000029390363 562017147 /nfs/dbraw/zinc/01/71/47/562017147.db2.gz BRWFSSYVKUPIOY-NABMPJHXSA-N -1 2 522.554 4.580 1 0 KJAFLM CCCCCN(CCCCC)C(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O ZINC000029559481 562032844 /nfs/dbraw/zinc/03/28/44/562032844.db2.gz WBIMUXAHALLDGQ-VMPREFPWSA-N -1 2 635.764 4.833 1 0 KJAFLM CCCCCN(CCCCC)C(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O ZINC000029559481 562032843 /nfs/dbraw/zinc/03/28/43/562032843.db2.gz WBIMUXAHALLDGQ-VMPREFPWSA-N -1 2 635.764 4.833 1 0 KJAFLM CC[C@@H]1[C@@H](C)C(=O)N[C@@H]1CC1=[NH+]/C(=C/c2[nH]c(C[C@@H]3NC(=O)[C@@H](CC)[C@@H]3C)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C ZINC000030725776 571741977 /nfs/dbraw/zinc/74/19/77/571741977.db2.gz TYOWQSLRVAUSMI-IZLNHFDNSA-N -1 2 594.753 4.571 1 0 endogenous,in-vitro KJAFLM CC[C@@H]1C(=O)N[C@@H](Cc2[nH]c(/C=C3/[NH+]=C(C[C@H]4NC(=O)[C@H](C)[C@@H]4CC)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)[C@H]1C ZINC000032789734 571744301 /nfs/dbraw/zinc/74/43/01/571744301.db2.gz TYOWQSLRVAUSMI-YCCMBMEMSA-N -1 2 594.753 4.571 1 0 endogenous,in-vitro KJAFLM COCCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)[O-])c(C)c1 ZINC000040391278 562073531 /nfs/dbraw/zinc/07/35/31/562073531.db2.gz HZIOXHZMCMSLJZ-UHFFFAOYSA-N -1 2 507.631 4.974 1 0 KJAFLM CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(N4CCCCC4)cc3)s2)C(=O)[O-])CC1 ZINC000044388026 562656285 /nfs/dbraw/zinc/65/62/85/562656285.db2.gz XGIFEMLRFPKIQV-XMMPIXPASA-N -1 2 563.742 4.784 1 0 KJAFLM Cc1cc(-c2cccc(Oc3ccc(O[P@](=O)([O-])O)cc3)c2)nc(Nc2ccc(-c3nn[nH]n3)cc2)n1 ZINC000045287958 562660252 /nfs/dbraw/zinc/66/02/52/562660252.db2.gz FYXQCQNOJCZMNM-UHFFFAOYSA-N -1 2 517.442 4.640 1 0 KJAFLM Cc1cc(-c2cccc(Oc3ccc(O[P@@](=O)([O-])O)cc3)c2)nc(Nc2ccc(-c3nn[nH]n3)cc2)n1 ZINC000045287958 562660251 /nfs/dbraw/zinc/66/02/51/562660251.db2.gz FYXQCQNOJCZMNM-UHFFFAOYSA-N -1 2 517.442 4.640 1 0 KJAFLM CCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679876 562669026 /nfs/dbraw/zinc/66/90/26/562669026.db2.gz PHVAWXPVFMKPON-UHFFFAOYSA-N -1 2 553.420 4.972 1 0 KJAFLM CCNC(=O)c1ccc(Oc2c(OC)cc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049694619 562669546 /nfs/dbraw/zinc/66/95/46/562669546.db2.gz JHMCYEDYNPVSNL-UHFFFAOYSA-N -1 2 583.446 4.981 1 0 KJAFLM CCNC(=O)c1ccc(Oc2cccc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049722818 562672546 /nfs/dbraw/zinc/67/25/46/562672546.db2.gz JQKSJFJVQODGIV-UHFFFAOYSA-N -1 2 523.394 4.963 1 0 KJAFLM CCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049722867 562672660 /nfs/dbraw/zinc/67/26/60/562672660.db2.gz WEQHAGSJVKBREZ-UHFFFAOYSA-N -1 2 523.394 4.963 1 0 KJAFLM CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000049745536 562673931 /nfs/dbraw/zinc/67/39/31/562673931.db2.gz HTMJRTYGDTXUQO-UHFFFAOYSA-N -1 2 523.394 4.963 1 0 KJAFLM CC(C)C(=O)c1c([O-])c(Cc2c(O)c(C(=O)C(C)C)c(O)c(C(=O)C(C)C)c2O)c(O)c(C(=O)C(C)C)c1O ZINC000049762769 562676721 /nfs/dbraw/zinc/67/67/21/562676721.db2.gz PXOXCJADZPFJCP-UHFFFAOYSA-N -1 2 544.597 4.866 1 0 KJAFLM CCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(CC(=O)[O-])cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155970 562740614 /nfs/dbraw/zinc/74/06/14/562740614.db2.gz KQAXCFPELSVYBH-UHFFFAOYSA-N -1 2 599.514 4.784 1 0 KJAFLM NS(=O)(=O)C(F)(F)c1cc2cc(CN(Cc3ccc(-c4csnn4)cc3)S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)ccc2cc1F ZINC000082164791 562741241 /nfs/dbraw/zinc/74/12/41/562741241.db2.gz JKKJQVBKJKXXOI-UHFFFAOYSA-N -1 2 692.719 4.690 1 0 KJAFLM O=C(Nc1cc(Br)c([O-])c(Br)c1)C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000084415179 562743061 /nfs/dbraw/zinc/74/30/61/562743061.db2.gz QIRSHWDRQURIFN-UHFFFAOYSA-N -1 2 587.844 4.725 1 0 KJAFLM COc1ccc(/C=C\c2cc(I)c(OC)c(I)c2)cc1O[P@](=O)([O-])O ZINC000084587232 562743523 /nfs/dbraw/zinc/74/35/23/562743523.db2.gz UJZGDGLLYZEPPK-ARJAWSKDSA-N -1 2 588.072 4.555 1 0 KJAFLM COc1ccc(/C=C\c2cc(I)c(OC)c(I)c2)cc1O[P@@](=O)([O-])O ZINC000084587232 562743522 /nfs/dbraw/zinc/74/35/22/562743522.db2.gz UJZGDGLLYZEPPK-ARJAWSKDSA-N -1 2 588.072 4.555 1 0 KJAFLM CCCSc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)[O-])C(=O)O)cc3)cc2s1 ZINC000084703625 562749784 /nfs/dbraw/zinc/74/97/84/562749784.db2.gz DHKHILIBZATWFN-UHFFFAOYSA-N -1 2 557.694 4.594 1 0 KJAFLM Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[C@@H](C)O[P@](=O)([O-])O ZINC000095540347 562755677 /nfs/dbraw/zinc/75/56/77/562755677.db2.gz ZQVMJJPKEHLQBT-JHZSJGMISA-N -1 2 752.846 4.808 1 0 KJAFLM Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[C@@H](C)O[P@@](=O)([O-])O ZINC000095540347 562755676 /nfs/dbraw/zinc/75/56/76/562755676.db2.gz ZQVMJJPKEHLQBT-JHZSJGMISA-N -1 2 752.846 4.808 1 0 KJAFLM Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[C@H](C)O[P@](=O)([O-])O ZINC000095540348 562755687 /nfs/dbraw/zinc/75/56/87/562755687.db2.gz ZQVMJJPKEHLQBT-ONRDKQQLSA-N -1 2 752.846 4.808 1 0 KJAFLM Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[C@H](C)O[P@@](=O)([O-])O ZINC000095540348 562755686 /nfs/dbraw/zinc/75/56/86/562755686.db2.gz ZQVMJJPKEHLQBT-ONRDKQQLSA-N -1 2 752.846 4.808 1 0 KJAFLM COc1ccc(CCNC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2ccc3ccccc3c2)cc1 ZINC000095547533 562758794 /nfs/dbraw/zinc/75/87/94/562758794.db2.gz YVELJUGRSQAQAN-IXBFPFNNSA-N -1 2 759.904 4.841 1 0 KJAFLM COc1ccc(CCNC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2ccc3ccccc3c2)cc1 ZINC000095547534 562758795 /nfs/dbraw/zinc/75/87/95/562758795.db2.gz YVELJUGRSQAQAN-HXSJKTFTSA-N -1 2 759.904 4.841 1 0 KJAFLM COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)([O-])O2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095583101 562772827 /nfs/dbraw/zinc/77/28/27/562772827.db2.gz XRIALJZZDIMNHH-VMPREFPWSA-N -1 2 694.674 4.926 1 0 KJAFLM Nc1cc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)[N-]c3ncns3)cc2F)ccn1 ZINC000095583696 562773025 /nfs/dbraw/zinc/77/30/25/562773025.db2.gz XUWNJTRERKQYDE-UHFFFAOYSA-N -1 2 545.471 4.952 1 0 KJAFLM Cn1c(-c2cccc(Cl)c2)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)c1=S ZINC000095593437 562776245 /nfs/dbraw/zinc/77/62/45/562776245.db2.gz BNENTZZOAPLLKF-UHFFFAOYSA-N -1 2 569.062 4.538 1 0 KJAFLM COc1ccc2c(c1)n(C)c(-c1ccc(OC)c(O[P@](=O)([O-])O)c1)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000096914617 562800804 /nfs/dbraw/zinc/80/08/04/562800804.db2.gz GGNZVNDXZQJQIE-UHFFFAOYSA-N -1 2 557.492 4.591 1 0 KJAFLM COc1ccc2c(c1)n(C)c(-c1ccc(OC)c(O[P@@](=O)([O-])O)c1)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000096914617 562800803 /nfs/dbraw/zinc/80/08/03/562800803.db2.gz GGNZVNDXZQJQIE-UHFFFAOYSA-N -1 2 557.492 4.591 1 0 KJAFLM Cc1cc(C)c(S(=O)(=O)Nc2nc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)nc3ccccc32)c(C)c1 ZINC000100115248 562806842 /nfs/dbraw/zinc/80/68/42/562806842.db2.gz SNHGYXHFVPMNBV-GOSISDBHSA-N -1 2 523.533 4.522 1 0 KJAFLM Cc1cc(C)c(S(=O)(=O)Nc2nc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)nc3ccccc32)c(C)c1 ZINC000100115251 562806837 /nfs/dbraw/zinc/80/68/37/562806837.db2.gz SNHGYXHFVPMNBV-SFHVURJKSA-N -1 2 523.533 4.522 1 0 KJAFLM CC[C@@H]1C(=O)N[C@@H](Cc2[nH]c(/C=C3/[NH+]=C(C[C@@H]4NC(=O)[C@H](C)[C@@H]4CC)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)[C@H]1C ZINC000100769630 571813045 /nfs/dbraw/zinc/81/30/45/571813045.db2.gz TYOWQSLRVAUSMI-IUXSCAIHSA-N -1 2 594.753 4.571 1 0 endogenous,in-vitro KJAFLM CC[C@@H]1[C@@H](C)C(=O)N[C@H]1CC1=[NH+]/C(=C/c2[nH]c(C[C@@H]3NC(=O)[C@@H](CC)[C@@H]3C)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C ZINC000100769631 571812919 /nfs/dbraw/zinc/81/29/19/571812919.db2.gz TYOWQSLRVAUSMI-UZSXQAGGSA-N -1 2 594.753 4.571 1 0 endogenous,in-vitro KJAFLM COc1ccc([C@@H]2Oc3c(cccc3-c3c(=O)c4c(O)cc(O)cc4oc3-c3ccc(O)cc3)C(=O)[C@@H]2O)cc1O ZINC000102986888 562813948 /nfs/dbraw/zinc/81/39/48/562813948.db2.gz LIXLQHZDLFCVIN-JDXGNMNLSA-N -1 2 554.507 4.635 1 0 KJAFLM CC(=O)Nc1ccc(Oc2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1 ZINC000103244410 562819755 /nfs/dbraw/zinc/81/97/55/562819755.db2.gz PPEIZNBBWDRZOU-UHFFFAOYSA-N -1 2 511.375 4.760 1 0 KJAFLM COc1ccc([C@H](CC(=O)c2ccc(O)cc2)[C@H](C(=O)c2ccc(O)cc2)[C@@H](c2ccc(OC)cc2)c2c([O-])[nH]c(=S)[nH]c2=O)cc1 ZINC000150604255 562847668 /nfs/dbraw/zinc/84/76/68/562847668.db2.gz USSDWOBCBIQPKN-NBZVVWIMSA-N -1 2 652.725 4.902 1 0 KJAFLM COc1ccc([C@H](CC(=O)c2ccc(O)cc2)[C@@H](C(=O)c2ccc(O)cc2)[C@@H](c2ccc(OC)cc2)c2c([O-])[nH]c(=S)[nH]c2=O)cc1 ZINC000150604260 562847683 /nfs/dbraw/zinc/84/76/83/562847683.db2.gz USSDWOBCBIQPKN-FAOMPSFFSA-N -1 2 652.725 4.902 1 0 KJAFLM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c4)CC3)c(F)cc2c1=O ZINC000169337462 562860091 /nfs/dbraw/zinc/86/00/91/562860091.db2.gz OVTYWFWIVAVQSW-UHFFFAOYSA-N -1 2 627.625 4.559 1 0 KJAFLM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)[C@@H](C)C3)c(F)c21 ZINC000169337467 562860071 /nfs/dbraw/zinc/86/00/71/562860071.db2.gz YGJKGPHFVHAGRJ-SFHVURJKSA-N -1 2 647.631 4.772 1 0 KJAFLM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4)CC3)cc21 ZINC000169337472 562860078 /nfs/dbraw/zinc/86/00/78/562860078.db2.gz DDRXGZZPUMPGCP-UHFFFAOYSA-N -1 2 599.615 4.539 1 0 KJAFLM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4)CC3)c(F)cc2c1=O ZINC000169337474 562860120 /nfs/dbraw/zinc/86/01/20/562860120.db2.gz AZUCZHWMTVJGNF-UHFFFAOYSA-N -1 2 611.626 4.854 1 0 KJAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc2c(c1NS(=O)(=O)c1ccc(Cl)cc1Cl)CC(=O)N2 ZINC000169348401 562862222 /nfs/dbraw/zinc/86/22/22/562862222.db2.gz CNXYOSDMOXCMQR-UHFFFAOYSA-N -1 2 537.377 4.717 1 0 KJAFLM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)[C@H](C)C3)c(F)c21 ZINC000221696887 562879127 /nfs/dbraw/zinc/87/91/27/562879127.db2.gz YGJKGPHFVHAGRJ-GOSISDBHSA-N -1 2 647.631 4.772 1 0 KJAFLM COC(=O)c1c(Sc2c(O)cc(OC)c(C(=O)c3c(O)cc(C)cc3O)c2C(=O)OC)c([O-])cc(OC)c1C(=O)c1c(O)cc(C)cc1O ZINC000299838324 562887816 /nfs/dbraw/zinc/88/78/16/562887816.db2.gz UPDMZMXNDCFHDB-UHFFFAOYSA-N -1 2 694.667 4.741 1 0 KJAFLM COc1ccc(-c2c(C(=O)NC3CC[NH+](Cc4ccncc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 ZINC000299841276 562888778 /nfs/dbraw/zinc/88/87/78/562888778.db2.gz YXMBLKCXYORPJJ-UHFFFAOYSA-N -1 2 535.000 4.871 1 0 KJAFLM Cc1cc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)cc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1 ZINC000474605824 562905310 /nfs/dbraw/zinc/90/53/10/562905310.db2.gz GGGZEPCHYDGTRL-UHFFFAOYSA-N -1 2 806.823 4.894 1 0 KJAFLM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(C(=O)N5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)c4)CC3)c(F)cc2c1=O ZINC000474607099 562905409 /nfs/dbraw/zinc/90/54/09/562905409.db2.gz JMIUYBDJKVWMRV-UHFFFAOYSA-N -1 2 792.796 4.586 1 0 KJAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@@H]1/C=C/c1ccccc1)C(C)(C)C)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000653808076 562913741 /nfs/dbraw/zinc/91/37/41/562913741.db2.gz IDEXYRZEUKJKMU-NEYKIXBYSA-N -1 2 526.570 4.797 1 0 KJAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@@H]1/C=C/c1ccccc1)C(C)(C)C)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000653808076 562913740 /nfs/dbraw/zinc/91/37/40/562913740.db2.gz IDEXYRZEUKJKMU-NEYKIXBYSA-N -1 2 526.570 4.797 1 0 KJAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/c1ccccc1)C(C)(C)C)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000653808081 562913747 /nfs/dbraw/zinc/91/37/47/562913747.db2.gz IDEXYRZEUKJKMU-VFPNVINUSA-N -1 2 526.570 4.797 1 0 KJAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/c1ccccc1)C(C)(C)C)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000653808081 562913746 /nfs/dbraw/zinc/91/37/46/562913746.db2.gz IDEXYRZEUKJKMU-VFPNVINUSA-N -1 2 526.570 4.797 1 0 KJAFLM