smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(Cc1ccc2nc(N)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000013726108 562984873 /nfs/dbraw/zinc/98/48/73/562984873.db2.gz CFOUPFQGKCCMHG-FQEVSTJZSA-N -2 1 480.521 2.900 1 0 JFAFML O=C([O-])[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O)c1ccccc1 ZINC000027556114 563046412 /nfs/dbraw/zinc/04/64/12/563046412.db2.gz NUGZWZGJOFRYRK-YADHBBJMSA-N -2 1 468.446 2.932 1 0 JFAFML O=C([O-])[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O)c1ccccc1 ZINC000027556114 563046413 /nfs/dbraw/zinc/04/64/13/563046413.db2.gz NUGZWZGJOFRYRK-YADHBBJMSA-N -2 1 468.446 2.932 1 0 JFAFML C/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CNC(=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000036330525 563125974 /nfs/dbraw/zinc/12/59/74/563125974.db2.gz JMZZMGICUGUNEK-GXDHUFHOSA-N -2 1 469.323 2.820 1 0 in-vivo JFAFML C/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)CNC(=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000036330525 563125975 /nfs/dbraw/zinc/12/59/75/563125975.db2.gz JMZZMGICUGUNEK-GXDHUFHOSA-N -2 1 469.323 2.820 1 0 in-vivo JFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1cccs1)NC[P@@](=O)([O-])O ZINC000026656394 563032368 /nfs/dbraw/zinc/03/23/68/563032368.db2.gz ITMQFUGUIZVZNR-SFTDATJTSA-N -2 1 488.502 2.863 1 0 JFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1cccs1)[NH2+]CP(=O)([O-])[O-] ZINC000026656394 563032369 /nfs/dbraw/zinc/03/23/69/563032369.db2.gz ITMQFUGUIZVZNR-SFTDATJTSA-N -2 1 488.502 2.863 1 0 JFAFML O=C([O-])CC[C@@H](NC(=O)c1ccc(CNc2cccc(C=C3SC(=O)[N-]C3=O)c2)cc1)C(=O)[O-] ZINC000040876939 563152477 /nfs/dbraw/zinc/15/24/77/563152477.db2.gz MOYLGQJYGPYWST-LVSMMTLPSA-N -3 1 483.502 2.670 1 0 JFAFML O=C([O-])CC[C@H](NC(=O)c1ccc(CNc2ccc(C=C3SC(=O)[N-]C3=O)cc2)cc1)C(=O)[O-] ZINC000040880168 563152836 /nfs/dbraw/zinc/15/28/36/563152836.db2.gz XZISQPLEZJNKDU-PBXDPIQXSA-N -3 1 483.502 2.670 1 0 JFAFML CC(C)CCn1c2cc(C(=O)[O-])ccc2c([O-])c(C2=Nc3ccccc3S(=O)(=O)N2)c1=O ZINC000001489276 562920361 /nfs/dbraw/zinc/92/03/61/562920361.db2.gz SVFGDOWJVNPRKW-UHFFFAOYSA-N -2 1 455.492 2.822 1 0 JFAFML Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(cccc2[N-]S(C)(=O)=O)n1CC(=O)[O-] ZINC000034208827 563112514 /nfs/dbraw/zinc/11/25/14/563112514.db2.gz CNMKJYVZCCEGHW-UHFFFAOYSA-N -2 1 456.929 2.892 1 0 JFAFML O=C([O-])[C@@H](CNC(=O)c1ccsc1)[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000043120322 563167461 /nfs/dbraw/zinc/16/74/61/563167461.db2.gz QESRHCRPCJJFPS-LLVKDONJSA-N -2 1 457.744 2.870 1 0 JFAFML Cc1ccc(-c2nn(CCCCO[P@](=O)([O-])C[P@](=O)([O-])O)c3ncnc(N)c23)cc1 ZINC000001907966 562924131 /nfs/dbraw/zinc/92/41/31/562924131.db2.gz FSWRIMHLHGSSQW-UHFFFAOYSA-N -2 1 455.348 2.501 1 0 JFAFML CC(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860274 563002082 /nfs/dbraw/zinc/00/20/82/563002082.db2.gz SLYQXZVIAACVML-SFHVURJKSA-N -2 1 499.464 2.520 1 0 JFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1O)NC[P@](=O)([O-])O ZINC000026648601 563031970 /nfs/dbraw/zinc/03/19/70/563031970.db2.gz GISOOERDEXSUJU-VXKWHMMOSA-N -2 1 498.472 2.507 1 0 JFAFML O=C([O-])[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O)c1ccccc1 ZINC000027556116 563046380 /nfs/dbraw/zinc/04/63/80/563046380.db2.gz NUGZWZGJOFRYRK-VXKWHMMOSA-N -2 1 468.446 2.932 1 0 JFAFML O=C([O-])[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O)c1ccccc1 ZINC000027556116 563046381 /nfs/dbraw/zinc/04/63/81/563046381.db2.gz NUGZWZGJOFRYRK-VXKWHMMOSA-N -2 1 468.446 2.932 1 0 JFAFML O=C([O-])CC[C@H](NC(=O)c1ccc(CNc2cccc(C=C3SC(=O)[N-]C3=O)c2)cc1)C(=O)[O-] ZINC000040936774 563158120 /nfs/dbraw/zinc/15/81/20/563158120.db2.gz MOYLGQJYGPYWST-PBXDPIQXSA-N -3 1 483.502 2.670 1 0 JFAFML O=C([O-])CC[C@@H](NC(=O)c1cccc(CNc2ccc(C=C3SC(=O)[N-]C3=O)cc2)c1)C(=O)[O-] ZINC000058655684 563208622 /nfs/dbraw/zinc/20/86/22/563208622.db2.gz YITBSJALJWUAQA-LVSMMTLPSA-N -3 1 483.502 2.670 1 0 in-vitro JFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC[P@@](=O)([O-])O ZINC000026656389 563032402 /nfs/dbraw/zinc/03/24/02/563032402.db2.gz HTFIACKHINSWKI-GOTSBHOMSA-N -2 1 498.472 2.507 1 0 JFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC[P@](=O)([O-])O ZINC000026656389 563032403 /nfs/dbraw/zinc/03/24/03/563032403.db2.gz HTFIACKHINSWKI-GOTSBHOMSA-N -2 1 498.472 2.507 1 0 JFAFML O=C([O-])CC[C@@H](NC(=O)c1ccc(CNc2ccc(C=C3SC(=O)[N-]C3=O)cc2)cc1)C(=O)[O-] ZINC000040934055 563157159 /nfs/dbraw/zinc/15/71/59/563157159.db2.gz XZISQPLEZJNKDU-LVSMMTLPSA-N -3 1 483.502 2.670 1 0 JFAFML CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@@](=O)([O-])O)C(=O)[O-] ZINC000027557333 563046533 /nfs/dbraw/zinc/04/65/33/563046533.db2.gz UGKGUEDVMKIJFU-ZWKOTPCHSA-N -2 1 462.439 2.837 1 0 JFAFML CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@](=O)([O-])O)C(=O)[O-] ZINC000027557333 563046534 /nfs/dbraw/zinc/04/65/34/563046534.db2.gz UGKGUEDVMKIJFU-ZWKOTPCHSA-N -2 1 462.439 2.837 1 0 JFAFML O=C([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2ccc3ccccc3c2)[N-]C(=O)C1=O ZINC000003582078 562927279 /nfs/dbraw/zinc/92/72/79/562927279.db2.gz REINIAFSQMDDJU-UHFFFAOYSA-N -3 1 486.487 2.566 1 0 JFAFML CC(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860275 563002090 /nfs/dbraw/zinc/00/20/90/563002090.db2.gz SLYQXZVIAACVML-GOSISDBHSA-N -2 1 499.464 2.520 1 0 JFAFML C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)[O-] ZINC000034226396 563112585 /nfs/dbraw/zinc/11/25/85/563112585.db2.gz HWMBMUPESDGTNC-CZGNIMDHSA-N -2 1 456.564 2.897 1 0 JFAFML O=C([O-])CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)C[P@@](=O)([O-])O ZINC000013558490 562974410 /nfs/dbraw/zinc/97/44/10/562974410.db2.gz WFOYCJYFLJCILB-RTWAWAEBSA-N -2 1 496.541 2.849 1 0 JFAFML C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-] ZINC000034226395 563112600 /nfs/dbraw/zinc/11/26/00/563112600.db2.gz HWMBMUPESDGTNC-FIRPJDEBSA-N -2 1 456.564 2.897 1 0 JFAFML CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@@](=O)([O-])O)C(=O)[O-] ZINC000013805019 562995097 /nfs/dbraw/zinc/99/50/97/562995097.db2.gz UGKGUEDVMKIJFU-ROUUACIJSA-N -2 1 462.439 2.837 1 0 JFAFML CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@](=O)([O-])O)C(=O)[O-] ZINC000013805019 562995099 /nfs/dbraw/zinc/99/50/99/562995099.db2.gz UGKGUEDVMKIJFU-ROUUACIJSA-N -2 1 462.439 2.837 1 0 JFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC[P@](=O)([O-])O ZINC000026651357 563032193 /nfs/dbraw/zinc/03/21/93/563032193.db2.gz ZMFXEDLVSXEQSM-GOTSBHOMSA-N -2 1 482.473 2.802 1 0 JFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC[P@@](=O)([O-])O ZINC000026651357 563032194 /nfs/dbraw/zinc/03/21/94/563032194.db2.gz ZMFXEDLVSXEQSM-GOTSBHOMSA-N -2 1 482.473 2.802 1 0 JFAFML