smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000003871640 291749700 /nfs/dbraw/zinc/74/97/00/291749700.db2.gz XYUFCXJZFZPEJD-XMSQKQJNSA-N 0 2 550.520 2.146 40 0 biogenic,in-vivo KEABLN COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc(OC)n1 ZINC000006073839 552521698 /nfs/dbraw/zinc/52/16/98/552521698.db2.gz PAINLVBTAPWIET-UHFFFAOYSA-N 0 2 507.550 2.054 40 0 KEABLN COc1ccc(-n2c(O)c(C(c3ccncc3)c3c(=O)[nH]c(=S)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=S)cc1 ZINC000006136617 552542434 /nfs/dbraw/zinc/54/24/34/552542434.db2.gz DLWNEXGLNHNXHX-FGZHOGPDSA-N 0 2 589.655 2.311 40 0 KEABLN COc1ccc(-n2c(O)c(C(c3ccncc3)c3c(=O)[nH]c(=S)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=S)cc1 ZINC000006136618 552542449 /nfs/dbraw/zinc/54/24/49/552542449.db2.gz DLWNEXGLNHNXHX-FRIKZZABSA-N 0 2 589.655 2.311 40 0 KEABLN COc1ccc(-n2c(O)c(C(c3ccncc3)c3c(=O)[nH]c(=S)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=S)cc1 ZINC000006136622 552542453 /nfs/dbraw/zinc/54/24/53/552542453.db2.gz DLWNEXGLNHNXHX-VXKWHMMOSA-N 0 2 589.655 2.311 40 0 KEABLN Cc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000006142269 552543499 /nfs/dbraw/zinc/54/34/99/552543499.db2.gz GWMZKXRYVUGEPF-WSKLTFMVSA-N 0 2 571.542 2.446 40 0 KEABLN Cc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000006142270 552543504 /nfs/dbraw/zinc/54/35/04/552543504.db2.gz GWMZKXRYVUGEPF-POMLREGLSA-N 0 2 571.542 2.446 40 0 KEABLN Cc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000006142271 552543564 /nfs/dbraw/zinc/54/35/64/552543564.db2.gz GWMZKXRYVUGEPF-UHCVVMIDSA-N 0 2 571.542 2.446 40 0 KEABLN Cc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000006142272 552543583 /nfs/dbraw/zinc/54/35/83/552543583.db2.gz GWMZKXRYVUGEPF-CONSUNNSSA-N 0 2 571.542 2.446 40 0 KEABLN CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1 ZINC000009694807 553299642 /nfs/dbraw/zinc/29/96/42/553299642.db2.gz KLEFFOIVVCYOCW-UHFFFAOYSA-N 0 2 513.598 2.335 40 0 KEABLN O=C(NN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(NC(=O)c3cccnc3)C4=O)cc2C1=O)c1cccnc1 ZINC000017413910 553595685 /nfs/dbraw/zinc/59/56/85/553595685.db2.gz DJARWVMFDRRERI-UHFFFAOYSA-N 0 2 532.472 2.026 40 0 KEABLN CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)ccc1OC ZINC000020042806 553669227 /nfs/dbraw/zinc/66/92/27/553669227.db2.gz IYPUQHRBWWDCFO-UHFFFAOYSA-N 0 2 505.578 2.145 40 0 KEABLN CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1F ZINC000020109081 553692025 /nfs/dbraw/zinc/69/20/25/553692025.db2.gz ROGDLPZUZRXZKS-UHFFFAOYSA-N 0 2 513.598 2.335 40 0 KEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C(=O)NC(C)C ZINC000020461572 553656086 /nfs/dbraw/zinc/65/60/86/553656086.db2.gz UBWCOEVNOUENKF-UHFFFAOYSA-N 0 2 505.578 2.225 40 0 KEABLN CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21 ZINC000026112734 553815615 /nfs/dbraw/zinc/81/56/15/553815615.db2.gz KEKVCSJFBQLYKH-SFHVURJKSA-N 0 2 508.603 2.500 40 0 KEABLN CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21 ZINC000026112741 553815585 /nfs/dbraw/zinc/81/55/85/553815585.db2.gz KEKVCSJFBQLYKH-GOSISDBHSA-N 0 2 508.603 2.500 40 0 KEABLN Cc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)s1 ZINC000027986972 553836797 /nfs/dbraw/zinc/83/67/97/553836797.db2.gz ASTLDTYFJKNNDP-UHFFFAOYSA-N 0 2 507.575 2.102 40 0 KEABLN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1OC ZINC000030852653 553857971 /nfs/dbraw/zinc/85/79/71/553857971.db2.gz HEGOVSSDMKRMHY-UHFFFAOYSA-N 0 2 505.578 2.063 40 0 KEABLN O=C(OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000038152158 554271926 /nfs/dbraw/zinc/27/19/26/554271926.db2.gz SRPSJMLVXZRXTM-DDKRZIBASA-N 0 2 557.515 2.137 40 0 KEABLN O=C(OC[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000038152159 554271978 /nfs/dbraw/zinc/27/19/78/554271978.db2.gz SRPSJMLVXZRXTM-BELIEFIBSA-N 0 2 557.515 2.137 40 0 KEABLN O=C(OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000038152161 554272016 /nfs/dbraw/zinc/27/20/16/554272016.db2.gz SRPSJMLVXZRXTM-MJTJJFPGSA-N 0 2 557.515 2.137 40 0 KEABLN O=C(OC[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000038152162 554272004 /nfs/dbraw/zinc/27/20/04/554272004.db2.gz SRPSJMLVXZRXTM-UHRQBARKSA-N 0 2 557.515 2.137 40 0 KEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C(=O)N1CCCC1 ZINC000038756895 554276950 /nfs/dbraw/zinc/27/69/50/554276950.db2.gz UAUPXUVHZWBSDS-UHFFFAOYSA-N 0 2 517.589 2.323 40 0 KEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(=O)NC(C)C ZINC000044850001 554305277 /nfs/dbraw/zinc/30/52/77/554305277.db2.gz OBUAFWJVJYXNQF-UHFFFAOYSA-N 0 2 504.590 2.830 40 0 KEABLN CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1OC ZINC000044883569 554307658 /nfs/dbraw/zinc/30/76/58/554307658.db2.gz QYGTWYKMMVJRGW-UHFFFAOYSA-N 0 2 519.605 2.453 40 0 KEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1N1CCCC1=O ZINC000044884623 554307908 /nfs/dbraw/zinc/30/79/08/554307908.db2.gz WDSOGBKVMGWAIF-UHFFFAOYSA-N 0 2 503.562 2.214 40 0 KEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1N1CCCC1=O ZINC000044904979 554309820 /nfs/dbraw/zinc/30/98/20/554309820.db2.gz ABMWJMGUKNMXRK-UHFFFAOYSA-N 0 2 502.574 2.819 40 0 KEABLN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000060028265 554491751 /nfs/dbraw/zinc/49/17/51/554491751.db2.gz ZVLAAVKVVXKSDM-UHFFFAOYSA-N 0 2 535.604 2.008 40 0 KEABLN COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000067878717 291745471 /nfs/dbraw/zinc/74/54/71/291745471.db2.gz OTBUBQFWSTUZEK-HKUYNNGSSA-N 0 2 529.615 2.340 40 0 biogenic,in-vitro KEABLN COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1O ZINC000085593401 291746060 /nfs/dbraw/zinc/74/60/60/291746060.db2.gz APGIPIWYVRPJKL-REWPJTCUSA-N 0 2 532.461 2.052 40 0 biogenic,in-vitro KEABLN O=C([O-])[C@H]1O[C@@H](OCC[NH+]2CCN(CCCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000100053133 1066441260 /nfs/dbraw/zinc/44/12/60/1066441260.db2.gz FPAXYGQWHAIDFV-GAYSTUHSSA-N 0 2 613.655 2.225 40 0 KEABLN COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)C[C@@H]2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000100455881 554396297 /nfs/dbraw/zinc/39/62/97/554396297.db2.gz LPZPQBUXWMSZRN-CGEPWOFHSA-N 0 2 570.664 2.468 40 0 KEABLN COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)C[C@@H]2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000100455884 554396226 /nfs/dbraw/zinc/39/62/26/554396226.db2.gz LPZPQBUXWMSZRN-WAGRKQADSA-N 0 2 570.664 2.468 40 0 KEABLN COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)C[C@@H]2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000100455887 554396361 /nfs/dbraw/zinc/39/63/61/554396361.db2.gz LPZPQBUXWMSZRN-SMOXFMQHSA-N 0 2 570.664 2.468 40 0 KEABLN COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)C[C@@H]2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000100455890 554396286 /nfs/dbraw/zinc/39/62/86/554396286.db2.gz LPZPQBUXWMSZRN-HINZLTGWSA-N 0 2 570.664 2.468 40 0 KEABLN Cc1cc(N=c2n(Cc3ccccc3)c3ccccc3n2C2(O)C(=O)NC(=O)NC2=O)n(-c2ccccc2)n1 ZINC000102926458 555150834 /nfs/dbraw/zinc/15/08/34/555150834.db2.gz JWNIWRXIGKRRIQ-ORIPQNMZSA-N 0 2 521.537 2.229 40 0 KEABLN CCc1ccc(-n2c(O)c(C(c3ccccn3)c3c(O)n(-c4ccc(CC)cc4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)cc1 ZINC000103770508 555474649 /nfs/dbraw/zinc/47/46/49/555474649.db2.gz DVNFWNYSGXZMTM-UHFFFAOYSA-N 0 2 553.575 2.476 40 0 KEABLN CCOc1ccc(-n2c(O)c(C(c3ccccn3)c3c(=O)[nH]c(=O)n(-c4ccc(OCC)cc4)c3O)c(=O)[nH]c2=O)cc1 ZINC000103770532 555474622 /nfs/dbraw/zinc/47/46/22/555474622.db2.gz JAFYKMIQCAGTRM-UHFFFAOYSA-N 0 2 585.573 2.149 40 0 KEABLN CCOc1ccccc1-n1c(O)c(C(c2ccccn2)c2c(=O)[nH]c(=O)n(-c3ccccc3OCC)c2O)c(=O)[nH]c1=O ZINC000103770549 555474621 /nfs/dbraw/zinc/47/46/21/555474621.db2.gz POMSONPCLBCPNV-UHFFFAOYSA-N 0 2 585.573 2.149 40 0 KEABLN CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)OCO2 ZINC000112256271 571437540 /nfs/dbraw/zinc/43/75/40/571437540.db2.gz PRCOHQBYXPVGAG-UHFFFAOYSA-N 0 2 524.602 2.467 40 0 KEABLN CCOC(=O)CNc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000150531146 571520463 /nfs/dbraw/zinc/52/04/63/571520463.db2.gz YIBGABDTNWKKJI-RRYSNUMESA-N 0 2 658.620 2.112 40 0 KEABLN CCOC(=O)CNc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000150531149 571520503 /nfs/dbraw/zinc/52/05/03/571520503.db2.gz YIBGABDTNWKKJI-ONJQCEQUSA-N 0 2 658.620 2.112 40 0 KEABLN CCOC(=O)CNc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000150531152 571520482 /nfs/dbraw/zinc/52/04/82/571520482.db2.gz YIBGABDTNWKKJI-NRCOOORZSA-N 0 2 658.620 2.112 40 0 KEABLN CCOC(=O)CNc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000150531155 571520493 /nfs/dbraw/zinc/52/04/93/571520493.db2.gz YIBGABDTNWKKJI-PTSPBZQHSA-N 0 2 658.620 2.112 40 0 KEABLN Cc1nn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000170591403 1066207301 /nfs/dbraw/zinc/20/73/01/1066207301.db2.gz GWMZKXRYVUGEPF-BIATYSSJSA-N 0 2 571.542 2.446 40 0 KEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCOCC1 ZINC000215917301 571587534 /nfs/dbraw/zinc/58/75/34/571587534.db2.gz HNPUPFVSAGYPGP-UHFFFAOYSA-N 0 2 561.642 2.176 40 0 KEABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000215941124 571588835 /nfs/dbraw/zinc/58/88/35/571588835.db2.gz XCEYLESMADSLJI-UHFFFAOYSA-N 0 2 522.630 2.358 40 0 KEABLN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(C)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)s2)c1 ZINC000223100122 571431067 /nfs/dbraw/zinc/43/10/67/571431067.db2.gz OFOLUJWALFJLGL-UHFFFAOYSA-N 0 2 550.688 2.144 40 0 KEABLN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(C)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)s2)cc1 ZINC000223403930 571472106 /nfs/dbraw/zinc/47/21/06/571472106.db2.gz SBQBUXGTNHRUSS-UHFFFAOYSA-N 0 2 550.688 2.144 40 0 KEABLN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(Br)ccc1OC ZINC000223998686 571592466 /nfs/dbraw/zinc/59/24/66/571592466.db2.gz DBRXVHFZLLUIPN-UHFFFAOYSA-N 0 2 521.411 2.288 40 0 KEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 ZINC000224405986 571539250 /nfs/dbraw/zinc/53/92/50/571539250.db2.gz RRRYRHHLWOGYRA-UHFFFAOYSA-N 0 2 507.000 2.361 40 0 KEABLN O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224466343 571552469 /nfs/dbraw/zinc/55/24/69/571552469.db2.gz CFCDHKOVWVFJMW-UHFFFAOYSA-N 0 2 551.668 2.379 40 0 KEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)s1 ZINC000224503557 571562203 /nfs/dbraw/zinc/56/22/03/571562203.db2.gz SORQDSGTNCTUBZ-UHFFFAOYSA-N 0 2 500.624 2.485 40 0 KEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(I)c2)s1 ZINC000224620974 571588619 /nfs/dbraw/zinc/58/86/19/571588619.db2.gz MWYOEHIHZCFQOF-UHFFFAOYSA-N 0 2 501.349 2.217 40 0 KEABLN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000224838049 571622039 /nfs/dbraw/zinc/62/20/39/571622039.db2.gz JVLYYRRKWAXZDR-UHFFFAOYSA-N 0 2 550.688 2.144 40 0 KEABLN Cc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225384315 571752969 /nfs/dbraw/zinc/75/29/69/571752969.db2.gz LSVSKLNCZVOIAV-UHFFFAOYSA-N 0 2 571.106 2.489 40 0 KEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1 ZINC000225386415 571755378 /nfs/dbraw/zinc/75/53/78/571755378.db2.gz IOIOIEJLKQCVME-UHFFFAOYSA-N 0 2 507.000 2.361 40 0 KEABLN Cc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225485661 571856078 /nfs/dbraw/zinc/85/60/78/571856078.db2.gz SNMUMMNODQXRBT-UHFFFAOYSA-N 0 2 571.106 2.489 40 0 KEABLN COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@H]2CCCO2)C(=O)C[C@@H]2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000230021387 572178930 /nfs/dbraw/zinc/17/89/30/572178930.db2.gz LPZPQBUXWMSZRN-OQKBBGGUSA-N 0 2 570.664 2.468 40 0 KEABLN COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)C[C@H]2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000245230100 572208031 /nfs/dbraw/zinc/20/80/31/572208031.db2.gz LPZPQBUXWMSZRN-ISRVLWJBSA-N 0 2 570.664 2.468 40 0 KEABLN COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@H]2CCCO2)C(=O)C[C@H]2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000245230101 572208039 /nfs/dbraw/zinc/20/80/39/572208039.db2.gz LPZPQBUXWMSZRN-MZAVPQGISA-N 0 2 570.664 2.468 40 0 KEABLN COc1ccc(-n2c(O)c(C(c3ccncc3)c3c(=O)[nH]c(=S)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=S)cc1 ZINC000248120265 572254083 /nfs/dbraw/zinc/25/40/83/572254083.db2.gz DLWNEXGLNHNXHX-DKUWSORSSA-N 0 2 589.655 2.311 40 0 KEABLN O=C([O-])c1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253405221 572286120 /nfs/dbraw/zinc/28/61/20/572286120.db2.gz SBYKJOILHCQSAP-FIXSFTCYSA-N 0 2 505.571 2.324 40 0 KEABLN O=C([O-])c1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253405221 572286119 /nfs/dbraw/zinc/28/61/19/572286119.db2.gz SBYKJOILHCQSAP-FIXSFTCYSA-N 0 2 505.571 2.324 40 0 KEABLN COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@@H+](Cc5ccc(C(=O)[O-])cc5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253408854 572287010 /nfs/dbraw/zinc/28/70/10/572287010.db2.gz YURZXINRHCITBE-DXLYGPJMSA-N 0 2 618.691 2.137 40 0 KEABLN COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@H+](Cc5ccc(C(=O)[O-])cc5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253408854 572287008 /nfs/dbraw/zinc/28/70/08/572287008.db2.gz YURZXINRHCITBE-DXLYGPJMSA-N 0 2 618.691 2.137 40 0 KEABLN O=C([O-])[C@@H]1O[C@@H](OCC[NH+]2CCN(CCCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)CC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000253616421 572301436 /nfs/dbraw/zinc/30/14/36/572301436.db2.gz FPAXYGQWHAIDFV-ZANOAUCBSA-N 0 2 613.655 2.225 40 0 KEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693068 1066387702 /nfs/dbraw/zinc/38/77/02/1066387702.db2.gz FHQMMFIPLNMDCF-UHFFFAOYSA-N 0 2 538.629 2.226 40 0 KEABLN CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)S(C)(=O)=O ZINC000408706425 1066388355 /nfs/dbraw/zinc/38/83/55/1066388355.db2.gz RHOXQOFFNWZXKM-UHFFFAOYSA-N 0 2 510.619 2.353 40 0 KEABLN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[nH]c(=S)n(-c5ccc(Cl)cc5)c4O)c(=O)n32)cc1OCC ZINC000408938052 1066393940 /nfs/dbraw/zinc/39/39/40/1066393940.db2.gz ROVPMUDBVQLXFA-QQQSUWHHSA-N 0 2 641.127 2.485 40 0 KEABLN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[nH]c(=S)n(-c5ccc(Cl)cc5)c4O)c(=O)n32)cc1OCC ZINC000408938058 1066393900 /nfs/dbraw/zinc/39/39/00/1066393900.db2.gz ROVPMUDBVQLXFA-WIBYSAQTSA-N 0 2 641.127 2.485 40 0 KEABLN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[nH]c(=S)n(-c5ccc(Cl)cc5)c4O)c(=O)n32)cc1OCC ZINC000408938061 1066393654 /nfs/dbraw/zinc/39/36/54/1066393654.db2.gz ROVPMUDBVQLXFA-XJCUSZMCSA-N 0 2 641.127 2.485 40 0 KEABLN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[nH]c(=S)n(-c5ccc(Cl)cc5)c4O)c(=O)n32)cc1OCC ZINC000408938067 1066394411 /nfs/dbraw/zinc/39/44/11/1066394411.db2.gz ROVPMUDBVQLXFA-XYDWAESLSA-N 0 2 641.127 2.485 40 0 KEABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[nH]c(=S)n(-c4ccc(Cl)cc4)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409036198 1066398592 /nfs/dbraw/zinc/39/85/92/1066398592.db2.gz AMJPOQCHPWGNQY-DXLFBJKCSA-N 0 2 713.190 2.418 40 0 KEABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[nH]c(=S)n(-c4ccc(Cl)cc4)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409036199 1066398920 /nfs/dbraw/zinc/39/89/20/1066398920.db2.gz AMJPOQCHPWGNQY-KWMJENSOSA-N 0 2 713.190 2.418 40 0 KEABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[nH]c(=S)n(-c4ccc(Cl)cc4)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409036200 1066399008 /nfs/dbraw/zinc/39/90/08/1066399008.db2.gz AMJPOQCHPWGNQY-YIDDSYCDSA-N 0 2 713.190 2.418 40 0 KEABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[nH]c(=S)n(-c4ccc(Cl)cc4)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409036201 1066398702 /nfs/dbraw/zinc/39/87/02/1066398702.db2.gz AMJPOQCHPWGNQY-ZVWULFIESA-N 0 2 713.190 2.418 40 0 KEABLN O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cc(Br)ccc1Br)C(Cl)(Cl)Cl ZINC000575421027 1066352696 /nfs/dbraw/zinc/35/26/96/1066352696.db2.gz GFZQVUHIFVQXEC-BDAKNGLRSA-N 0 2 593.530 2.142 40 0 KEABLN O=C(N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cc(Br)ccc1Br)C(Cl)(Cl)Cl ZINC000575421029 1066353307 /nfs/dbraw/zinc/35/33/07/1066353307.db2.gz GFZQVUHIFVQXEC-DTWKUNHWSA-N 0 2 593.530 2.142 40 0 KEABLN O=C(N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cc(Br)ccc1Br)C(Cl)(Cl)Cl ZINC000575421032 1066353007 /nfs/dbraw/zinc/35/30/07/1066353007.db2.gz GFZQVUHIFVQXEC-IUCAKERBSA-N 0 2 593.530 2.142 40 0 KEABLN O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cc(Br)ccc1Br)C(Cl)(Cl)Cl ZINC000575421034 1066353153 /nfs/dbraw/zinc/35/31/53/1066353153.db2.gz GFZQVUHIFVQXEC-RKDXNWHRSA-N 0 2 593.530 2.142 40 0 KEABLN