smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1S(=O)(=O)[N-]C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(C)C ZINC000013471972 561714072 /nfs/dbraw/zinc/71/40/72/561714072.db2.gz QHZHKPFQABEQMR-LPHOPBHVSA-N -1 2 522.584 0.049 1 0 KCAFLM Cc1ccccc1S(=O)(=O)[N-]C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(C)C ZINC000013471972 561714071 /nfs/dbraw/zinc/71/40/71/561714071.db2.gz QHZHKPFQABEQMR-LPHOPBHVSA-N -1 2 522.584 0.049 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCC(N)=O ZINC000014973024 561751787 /nfs/dbraw/zinc/75/17/87/561751787.db2.gz IXZYODXDAWPHOL-FKBYEOEOSA-N -1 2 597.606 0.109 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCC(N)=O ZINC000014973024 561751786 /nfs/dbraw/zinc/75/17/86/561751786.db2.gz IXZYODXDAWPHOL-FKBYEOEOSA-N -1 2 597.606 0.109 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCCCC(N)=O ZINC000014973028 561751793 /nfs/dbraw/zinc/75/17/93/561751793.db2.gz LBLQNUCIXGPSJM-HJOGWXRNSA-N -1 2 625.660 0.889 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCCCC(N)=O ZINC000014973028 561751791 /nfs/dbraw/zinc/75/17/91/561751791.db2.gz LBLQNUCIXGPSJM-HJOGWXRNSA-N -1 2 625.660 0.889 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCC[C@@H](C(N)=O)C1 ZINC000014973036 561751680 /nfs/dbraw/zinc/75/16/80/561751680.db2.gz IUHPBSSLJRLQRZ-VOUCERIWSA-N -1 2 637.671 0.888 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCC[C@@H](C(N)=O)C1 ZINC000014973036 561751678 /nfs/dbraw/zinc/75/16/78/561751678.db2.gz IUHPBSSLJRLQRZ-VOUCERIWSA-N -1 2 637.671 0.888 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCC[C@@H](C(N)=O)C1 ZINC000014973040 561751760 /nfs/dbraw/zinc/75/17/60/561751760.db2.gz IUHPBSSLJRLQRZ-GPXHLONLSA-N -1 2 637.671 0.888 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCC[C@@H](C(N)=O)C1 ZINC000014973040 561751758 /nfs/dbraw/zinc/75/17/58/561751758.db2.gz IUHPBSSLJRLQRZ-GPXHLONLSA-N -1 2 637.671 0.888 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCC[C@H](C(N)=O)C1 ZINC000014973044 561751675 /nfs/dbraw/zinc/75/16/75/561751675.db2.gz IUHPBSSLJRLQRZ-UCKGJNPHSA-N -1 2 637.671 0.888 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCC[C@H](C(N)=O)C1 ZINC000014973044 561751674 /nfs/dbraw/zinc/75/16/74/561751674.db2.gz IUHPBSSLJRLQRZ-UCKGJNPHSA-N -1 2 637.671 0.888 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCC[C@H](C(N)=O)C1 ZINC000014973048 561751686 /nfs/dbraw/zinc/75/16/86/561751686.db2.gz IUHPBSSLJRLQRZ-OWUXGNKUSA-N -1 2 637.671 0.888 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCC[C@H](C(N)=O)C1 ZINC000014973048 561751684 /nfs/dbraw/zinc/75/16/84/561751684.db2.gz IUHPBSSLJRLQRZ-OWUXGNKUSA-N -1 2 637.671 0.888 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC(C(N)=O)CC1 ZINC000014973053 561751776 /nfs/dbraw/zinc/75/17/76/561751776.db2.gz YDOORJVHESLEIT-HJOGWXRNSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC(C(N)=O)CC1 ZINC000014973053 561751775 /nfs/dbraw/zinc/75/17/75/561751775.db2.gz YDOORJVHESLEIT-HJOGWXRNSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000014973057 561751771 /nfs/dbraw/zinc/75/17/71/561751771.db2.gz GGIYRRCDLOZJMY-KAMZKSLDSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000014973057 561751769 /nfs/dbraw/zinc/75/17/69/561751769.db2.gz GGIYRRCDLOZJMY-KAMZKSLDSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](C(N)=O)C1 ZINC000014973061 561751750 /nfs/dbraw/zinc/75/17/50/561751750.db2.gz GGIYRRCDLOZJMY-BIHRQFPBSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](C(N)=O)C1 ZINC000014973061 561751749 /nfs/dbraw/zinc/75/17/49/561751749.db2.gz GGIYRRCDLOZJMY-BIHRQFPBSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](CC(N)=O)C1 ZINC000014973070 561751669 /nfs/dbraw/zinc/75/16/69/561751669.db2.gz OWRQXJNQLXXRDN-BIHRQFPBSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](CC(N)=O)C1 ZINC000014973070 561751668 /nfs/dbraw/zinc/75/16/68/561751668.db2.gz OWRQXJNQLXXRDN-BIHRQFPBSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](CC(N)=O)C1 ZINC000014973074 561751745 /nfs/dbraw/zinc/75/17/45/561751745.db2.gz OWRQXJNQLXXRDN-KAMZKSLDSA-N -1 2 623.644 0.451 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](CC(N)=O)C1 ZINC000014973074 561751743 /nfs/dbraw/zinc/75/17/43/561751743.db2.gz OWRQXJNQLXXRDN-KAMZKSLDSA-N -1 2 623.644 0.451 1 0 KCAFLM O=C([O-])c1cccc(O)c1C(=O)c1c([O-])cc(C(=O)N[C@@H]2C[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026152331 561767769 /nfs/dbraw/zinc/76/77/69/561767769.db2.gz STEGBXHZVWLLAP-IAGOWNOFSA-N -1 2 521.482 0.938 1 0 KCAFLM NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1)C(N)=O ZINC000026394430 561786549 /nfs/dbraw/zinc/78/65/49/561786549.db2.gz XWNQRYAPQUFUMS-VXKWHMMOSA-N -1 2 648.610 0.242 1 0 KCAFLM NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1)C(N)=O ZINC000026394430 561786547 /nfs/dbraw/zinc/78/65/47/561786547.db2.gz XWNQRYAPQUFUMS-VXKWHMMOSA-N -1 2 648.610 0.242 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(N)=O)c1cccc(NC(N)=O)c1 ZINC000026719140 561814780 /nfs/dbraw/zinc/81/47/80/561814780.db2.gz QDOUVRAKYRKUNX-OALUTQOASA-N -1 2 521.467 0.819 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(N)=O)c1cccc(NC(N)=O)c1 ZINC000026719140 561814779 /nfs/dbraw/zinc/81/47/79/561814779.db2.gz QDOUVRAKYRKUNX-OALUTQOASA-N -1 2 521.467 0.819 1 0 KCAFLM O=CN[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12 ZINC000026726310 561815903 /nfs/dbraw/zinc/81/59/03/561815903.db2.gz DKRJOVMLRGJPFU-HYBUGGRVSA-N -1 2 615.596 0.801 1 0 KCAFLM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000027106909 561840456 /nfs/dbraw/zinc/84/04/56/561840456.db2.gz PHUSUERYUUQVRN-IWZNJAMVSA-N -1 2 621.584 0.372 1 0 KCAFLM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000027106909 561840455 /nfs/dbraw/zinc/84/04/55/561840455.db2.gz PHUSUERYUUQVRN-IWZNJAMVSA-N -1 2 621.584 0.372 1 0 KCAFLM C[C@@](Cc1ccc(O)cc1)(NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000027202822 561845453 /nfs/dbraw/zinc/84/54/53/561845453.db2.gz HDNBNIBFHHHJHI-WBXFWKJNSA-N -1 2 700.642 0.247 1 0 KCAFLM C[C@@](Cc1ccc(O)cc1)(NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000027202822 561845451 /nfs/dbraw/zinc/84/54/51/561845451.db2.gz HDNBNIBFHHHJHI-WBXFWKJNSA-N -1 2 700.642 0.247 1 0 KCAFLM NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1[S-])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccccc1S ZINC000027313491 561851148 /nfs/dbraw/zinc/85/11/48/561851148.db2.gz YHJZCGHOHDWYFO-IRXDYDNUSA-N -1 2 589.700 0.340 1 0 KCAFLM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(C)C)C(N)=O ZINC000027430475 561859226 /nfs/dbraw/zinc/85/92/26/561859226.db2.gz HLBUEHCWGMPVKU-CMOCDZPBSA-N -1 2 629.673 0.060 1 0 KCAFLM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(C)C)C(N)=O ZINC000027430475 561859225 /nfs/dbraw/zinc/85/92/25/561859225.db2.gz HLBUEHCWGMPVKU-CMOCDZPBSA-N -1 2 629.673 0.060 1 0 KCAFLM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)NC(C)=O)C(C)C)C(N)=O ZINC000027431732 561859541 /nfs/dbraw/zinc/85/95/41/561859541.db2.gz SVUAWLCWPBNEBV-CMOCDZPBSA-N -1 2 663.681 0.816 1 0 KCAFLM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)NC(C)=O)C(C)C)C(N)=O ZINC000027431732 561859539 /nfs/dbraw/zinc/85/95/39/561859539.db2.gz SVUAWLCWPBNEBV-CMOCDZPBSA-N -1 2 663.681 0.816 1 0 KCAFLM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000027438749 561860455 /nfs/dbraw/zinc/86/04/55/561860455.db2.gz HLQIDYAWIWRCDQ-IRGGMKSGSA-N -1 2 742.833 0.591 1 0 KCAFLM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000027438749 561860452 /nfs/dbraw/zinc/86/04/52/561860452.db2.gz HLQIDYAWIWRCDQ-IRGGMKSGSA-N -1 2 742.833 0.591 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(N)=O ZINC000027711941 561879804 /nfs/dbraw/zinc/87/98/04/561879804.db2.gz SFKLYNQMNUKMDB-GBESFXJTSA-N -1 2 512.500 0.213 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(N)=O ZINC000027711941 561879803 /nfs/dbraw/zinc/87/98/03/561879803.db2.gz SFKLYNQMNUKMDB-GBESFXJTSA-N -1 2 512.500 0.213 1 0 KCAFLM CCN(CC)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O ZINC000028524291 561930747 /nfs/dbraw/zinc/93/07/47/561930747.db2.gz HBRFYNFJBHCYMR-CQJMVLFOSA-N -1 2 696.739 0.346 1 0 KCAFLM CCN(CC)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O ZINC000028524291 561930745 /nfs/dbraw/zinc/93/07/45/561930745.db2.gz HBRFYNFJBHCYMR-CQJMVLFOSA-N -1 2 696.739 0.346 1 0 KCAFLM 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ZINC000095541722 562756300 /nfs/dbraw/zinc/75/63/00/562756300.db2.gz FCHVBJPUWRSWLL-UXCKDUEESA-N -1 2 798.939 0.821 1 0 KCAFLM CSCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(CO[P@](=O)([O-])O)cc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC1=O ZINC000095542285 562756652 /nfs/dbraw/zinc/75/66/52/562756652.db2.gz RVZGQQHJGRWRRJ-IDFBPUONSA-N -1 2 754.844 0.354 1 0 KCAFLM CSCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(CO[P@@](=O)([O-])O)cc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC1=O ZINC000095542285 562756651 /nfs/dbraw/zinc/75/66/51/562756651.db2.gz RVZGQQHJGRWRRJ-IDFBPUONSA-N -1 2 754.844 0.354 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)O[P@](=O)([O-])O ZINC000095544048 562757582 /nfs/dbraw/zinc/75/75/82/562757582.db2.gz KZSGJDBAWAUUMC-UHZLREMTSA-N -1 2 823.841 0.214 1 0 in-vivo KCAFLM CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)O[P@@](=O)([O-])O ZINC000095544048 562757581 /nfs/dbraw/zinc/75/75/81/562757581.db2.gz KZSGJDBAWAUUMC-UHZLREMTSA-N -1 2 823.841 0.214 1 0 in-vivo KCAFLM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095546901 562758567 /nfs/dbraw/zinc/75/85/67/562758567.db2.gz NWJQONJUCQTIOU-ANADJXLMSA-N -1 2 770.848 0.332 1 0 KCAFLM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095547004 562758651 /nfs/dbraw/zinc/75/86/51/562758651.db2.gz NWJQONJUCQTIOU-ABOOINFISA-N -1 2 770.848 0.332 1 0 KCAFLM CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC[C@@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095547007 562758656 /nfs/dbraw/zinc/75/86/56/562758656.db2.gz WZCKNGPFDZAUDN-PVAFOZJBSA-N -1 2 748.842 0.280 1 0 KCAFLM CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC[C@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095547008 562758660 /nfs/dbraw/zinc/75/86/60/562758660.db2.gz WZCKNGPFDZAUDN-MMJWUUHPSA-N -1 2 748.842 0.280 1 0 KCAFLM CCCCCC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC)C(C)C)C(C)C ZINC000095547490 562758756 /nfs/dbraw/zinc/75/87/56/562758756.db2.gz NMFSBQWNYUIDTE-IJUWOWPVSA-N -1 2 781.845 0.145 1 0 KCAFLM CCCCCC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC)C(C)C)C(C)C ZINC000095547490 562758755 /nfs/dbraw/zinc/75/87/55/562758755.db2.gz NMFSBQWNYUIDTE-IJUWOWPVSA-N -1 2 781.845 0.145 1 0 KCAFLM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095548640 562759343 /nfs/dbraw/zinc/75/93/43/562759343.db2.gz MKZHMDBHWUGCGW-WSLLFAHXSA-N -1 2 821.933 0.763 1 0 KCAFLM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095548640 562759342 /nfs/dbraw/zinc/75/93/42/562759342.db2.gz MKZHMDBHWUGCGW-WSLLFAHXSA-N -1 2 821.933 0.763 1 0 KCAFLM CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(COC(=O)Nc4cnc(N5CCOCC5)c(C(F)(F)F)c4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000095550394 562760165 /nfs/dbraw/zinc/76/01/65/562760165.db2.gz GCDSKDFKFCAYQO-SZSBFUAESA-N -1 2 805.667 0.732 1 0 KCAFLM COCCOc1ncc(NC(=O)OCc2cn(-c3ccc(O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(C(F)F)c3)nn2)cc1C(F)(F)F ZINC000095550395 562760158 /nfs/dbraw/zinc/76/01/58/562760158.db2.gz YEAULAYYLQBNBZ-ACDLLHNDSA-N -1 2 794.640 0.921 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO[P@](=O)([O-])O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C ZINC000095550448 562760221 /nfs/dbraw/zinc/76/02/21/562760221.db2.gz IQXLCSSRXNULLF-XDIGFQIYSA-N -1 2 766.789 0.826 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO[P@@](=O)([O-])O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C ZINC000095550448 562760220 /nfs/dbraw/zinc/76/02/20/562760220.db2.gz IQXLCSSRXNULLF-XDIGFQIYSA-N -1 2 766.789 0.826 1 0 KCAFLM O=[P@@]([O-])(O)OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000095554063 562761141 /nfs/dbraw/zinc/76/11/41/562761141.db2.gz BDCYXPNCWAEGMH-URQYDQELSA-N -1 2 515.847 0.224 1 0 KCAFLM O=[P@]([O-])(O)OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000095554063 562761140 /nfs/dbraw/zinc/76/11/40/562761140.db2.gz BDCYXPNCWAEGMH-URQYDQELSA-N -1 2 515.847 0.224 1 0 KCAFLM O=[P@@]([O-])(O)OC[C@@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000095554064 562761161 /nfs/dbraw/zinc/76/11/61/562761161.db2.gz BDCYXPNCWAEGMH-AJKMGBEJSA-N -1 2 515.847 0.224 1 0 KCAFLM O=[P@]([O-])(O)OC[C@@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000095554064 562761160 /nfs/dbraw/zinc/76/11/60/562761160.db2.gz BDCYXPNCWAEGMH-AJKMGBEJSA-N -1 2 515.847 0.224 1 0 KCAFLM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O[P@](=O)([O-])O ZINC000095557801 562762203 /nfs/dbraw/zinc/76/22/03/562762203.db2.gz VQIOLOBSXRKEAP-KIUCONSDSA-N -1 2 839.925 0.048 1 0 KCAFLM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O[P@@](=O)([O-])O ZINC000095557801 562762202 /nfs/dbraw/zinc/76/22/02/562762202.db2.gz VQIOLOBSXRKEAP-KIUCONSDSA-N -1 2 839.925 0.048 1 0 KCAFLM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O[P@](=O)([O-])O ZINC000095559426 562762735 /nfs/dbraw/zinc/76/27/35/562762735.db2.gz WGXULIDEUYMONG-KIUCONSDSA-N -1 2 839.925 0.048 1 0 KCAFLM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O[P@@](=O)([O-])O ZINC000095559426 562762734 /nfs/dbraw/zinc/76/27/34/562762734.db2.gz WGXULIDEUYMONG-KIUCONSDSA-N -1 2 839.925 0.048 1 0 KCAFLM CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O ZINC000095560449 562763059 /nfs/dbraw/zinc/76/30/59/562763059.db2.gz KOXSPKLMOXWTFM-KRCBVYEFSA-N -1 2 737.210 0.370 1 0 KCAFLM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O[P@](=O)([O-])O ZINC000095561488 562763424 /nfs/dbraw/zinc/76/34/24/562763424.db2.gz UQVVKCSRCFXOOS-KIUCONSDSA-N -1 2 839.925 0.048 1 0 KCAFLM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O[P@@](=O)([O-])O ZINC000095561488 562763423 /nfs/dbraw/zinc/76/34/23/562763423.db2.gz UQVVKCSRCFXOOS-KIUCONSDSA-N -1 2 839.925 0.048 1 0 KCAFLM CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(C(F)(F)O[P@](=O)([O-])O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O ZINC000095561993 562763563 /nfs/dbraw/zinc/76/35/63/562763563.db2.gz OKYKJXWKNLYEBE-CPHHOOCTSA-N -1 2 790.824 0.903 1 0 KCAFLM CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(C(F)(F)O[P@@](=O)([O-])O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O ZINC000095561993 562763562 /nfs/dbraw/zinc/76/35/62/562763562.db2.gz OKYKJXWKNLYEBE-CPHHOOCTSA-N -1 2 790.824 0.903 1 0 KCAFLM CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(C(F)(F)O[P@](=O)([O-])O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O ZINC000095564394 562764307 /nfs/dbraw/zinc/76/43/07/562764307.db2.gz OKYKJXWKNLYEBE-DKLFHUDLSA-N -1 2 790.824 0.903 1 0 KCAFLM CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(C(F)(F)O[P@@](=O)([O-])O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O ZINC000095564394 562764306 /nfs/dbraw/zinc/76/43/06/562764306.db2.gz OKYKJXWKNLYEBE-DKLFHUDLSA-N -1 2 790.824 0.903 1 0 KCAFLM CC(=O)N(C[C@@H]1CCc2[nH+]c(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000095573591 562769714 /nfs/dbraw/zinc/76/97/14/562769714.db2.gz RLSFCZKHGJOKFZ-RDJZCZTQSA-N -1 2 513.511 0.020 1 0 KCAFLM CC(=O)N(C[C@H]1CCc2[nH+]c(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000095573592 562769711 /nfs/dbraw/zinc/76/97/11/562769711.db2.gz RLSFCZKHGJOKFZ-WBVHZDCISA-N -1 2 513.511 0.020 1 0 KCAFLM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095609888 562784058 /nfs/dbraw/zinc/78/40/58/562784058.db2.gz ISKBSAQBQQTPIS-CPHHOOCTSA-N -1 2 758.832 0.129 1 0 KCAFLM CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095609888 562784057 /nfs/dbraw/zinc/78/40/57/562784057.db2.gz ISKBSAQBQQTPIS-CPHHOOCTSA-N -1 2 758.832 0.129 1 0 KCAFLM CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)CC)C(C)C)C(C)C ZINC000095612649 562785711 /nfs/dbraw/zinc/78/57/11/562785711.db2.gz URJZOVGTFURSPL-IJUWOWPVSA-N -1 2 781.845 0.145 1 0 KCAFLM CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)CC)C(C)C)C(C)C ZINC000095612649 562785710 /nfs/dbraw/zinc/78/57/10/562785710.db2.gz URJZOVGTFURSPL-IJUWOWPVSA-N -1 2 781.845 0.145 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)O[P@](=O)([O-])O ZINC000095614533 562786696 /nfs/dbraw/zinc/78/66/96/562786696.db2.gz KZSGJDBAWAUUMC-DHQPFQMDSA-N -1 2 823.841 0.214 1 0 in-vivo KCAFLM CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)O[P@@](=O)([O-])O ZINC000095614533 562786695 /nfs/dbraw/zinc/78/66/95/562786695.db2.gz KZSGJDBAWAUUMC-DHQPFQMDSA-N -1 2 823.841 0.214 1 0 in-vivo KCAFLM Nc1nc(SCCC/C=C/I)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@H]1O ZINC000105507923 562825342 /nfs/dbraw/zinc/82/53/42/562825342.db2.gz CSFPGMHPGZJJPP-TXRRERFSSA-N -1 2 573.306 0.958 1 0 KCAFLM Nc1nc(SCCC/C=C/I)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@H]1O ZINC000105507923 562825341 /nfs/dbraw/zinc/82/53/41/562825341.db2.gz CSFPGMHPGZJJPP-TXRRERFSSA-N -1 2 573.306 0.958 1 0 KCAFLM CC(C)C[C@H](NC(=O)/C=C/c1ccc(O[P@](=O)([O-])O)cc1)C(=O)N1CCC[C@H]1C(=O)NC/C=C/C(N)=O ZINC000140229258 562832959 /nfs/dbraw/zinc/83/29/59/562832959.db2.gz HRFLGFCUVIYNHG-KXPJBHCMSA-N -1 2 536.522 0.851 1 0 KCAFLM CC(C)C[C@H](NC(=O)/C=C/c1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N1CCC[C@H]1C(=O)NC/C=C/C(N)=O ZINC000140229258 562832958 /nfs/dbraw/zinc/83/29/58/562832958.db2.gz HRFLGFCUVIYNHG-KXPJBHCMSA-N -1 2 536.522 0.851 1 0 KCAFLM Cc1cc2nc(C(C(=O)NCCS(=O)(=O)[N-]S(C)(=O)=O)S(C)(=O)=O)sc2cc1-c1cnn(C)c1 ZINC000144779296 562836624 /nfs/dbraw/zinc/83/66/24/562836624.db2.gz NYFMWLLJBOZBGJ-MRXNPFEDSA-N -1 2 549.678 0.086 1 0 KCAFLM Cc1cc2nc([C@@H](C(=O)NCCS(=O)(=O)[N-]S(C)(=O)=O)S(C)(=O)=O)sc2cc1-c1cnn(C)c1 ZINC000144779296 562836623 /nfs/dbraw/zinc/83/66/23/562836623.db2.gz NYFMWLLJBOZBGJ-MRXNPFEDSA-N -1 2 549.678 0.086 1 0 KCAFLM Cc1cc2nc(C(C(=O)NCCS(=O)(=O)[N-]S(C)(=O)=O)S(C)(=O)=O)sc2cc1-c1cnn(C)c1 ZINC000144779483 562836666 /nfs/dbraw/zinc/83/66/66/562836666.db2.gz NYFMWLLJBOZBGJ-INIZCTEOSA-N -1 2 549.678 0.086 1 0 KCAFLM Cc1cc2nc([C@H](C(=O)NCCS(=O)(=O)[N-]S(C)(=O)=O)S(C)(=O)=O)sc2cc1-c1cnn(C)c1 ZINC000144779483 562836665 /nfs/dbraw/zinc/83/66/65/562836665.db2.gz NYFMWLLJBOZBGJ-INIZCTEOSA-N -1 2 549.678 0.086 1 0 KCAFLM Cn1cc(CCC(=O)N[C@@H](Cc2ccc(O[P@](=O)([O-])O)cc2)C(=O)NC2(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC2)c2ccccc21 ZINC000169325464 562857627 /nfs/dbraw/zinc/85/76/27/562857627.db2.gz GNIFPTBFBDETJB-DQEYMECFSA-N -1 2 684.687 0.975 1 0 KCAFLM Cn1cc(CCC(=O)N[C@@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)C(=O)NC2(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC2)c2ccccc21 ZINC000169325464 562857626 /nfs/dbraw/zinc/85/76/26/562857626.db2.gz GNIFPTBFBDETJB-DQEYMECFSA-N -1 2 684.687 0.975 1 0 KCAFLM NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)OCc2ccccc2)CCCCC1)C(N)=O ZINC000169327620 562858122 /nfs/dbraw/zinc/85/81/22/562858122.db2.gz AKGKDZZCIULLSM-VXKWHMMOSA-N -1 2 633.595 0.660 1 0 KCAFLM NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)OCc2ccccc2)CCCCC1)C(N)=O ZINC000169327620 562858121 /nfs/dbraw/zinc/85/81/21/562858121.db2.gz AKGKDZZCIULLSM-VXKWHMMOSA-N -1 2 633.595 0.660 1 0 KCAFLM NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)CCc2ccccc2)CCCCC1)C(N)=O ZINC000169327622 562858126 /nfs/dbraw/zinc/85/81/26/562858126.db2.gz QDWSLRMEABQNSL-GOTSBHOMSA-N -1 2 631.623 0.483 1 0 KCAFLM NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)CCc2ccccc2)CCCCC1)C(N)=O ZINC000169327622 562858125 /nfs/dbraw/zinc/85/81/25/562858125.db2.gz QDWSLRMEABQNSL-GOTSBHOMSA-N -1 2 631.623 0.483 1 0 KCAFLM CN(CCOc1ccc(-c2nc3c(c(=O)n(CC(=O)[O-])c(=O)n3C)n2CC(=O)[O-])cc1)c1cccc[nH+]1 ZINC000299830914 562885397 /nfs/dbraw/zinc/88/53/97/562885397.db2.gz YUTVWXGCARZDEQ-UHFFFAOYSA-N -1 2 508.491 0.643 1 0 KCAFLM Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc21 ZINC000299853600 562891178 /nfs/dbraw/zinc/89/11/78/562891178.db2.gz MQCCAQUHDYHAEX-VPTQZSKPSA-N -1 2 559.553 0.317 1 0 KCAFLM Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc21 ZINC000299853601 562891169 /nfs/dbraw/zinc/89/11/69/562891169.db2.gz MQCCAQUHDYHAEX-YJFWPMEFSA-N -1 2 559.553 0.317 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C ZINC000653804990 562913619 /nfs/dbraw/zinc/91/36/19/562913619.db2.gz KUCZQVWJUJPZGC-ASDGIDEWSA-N -1 2 659.677 0.940 1 0 KCAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C ZINC000653804990 562913618 /nfs/dbraw/zinc/91/36/18/562913618.db2.gz KUCZQVWJUJPZGC-ASDGIDEWSA-N -1 2 659.677 0.940 1 0 KCAFLM