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@@H](c1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291400 1066211762 /nfs/dbraw/zinc/21/17/62/1066211762.db2.gz DWNTXHDOMJTYCT-FQEVSTJZSA-N 1 2 539.728 0.721 20 0 KCADLO CC[C@H](c1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291409 1066211821 /nfs/dbraw/zinc/21/18/21/1066211821.db2.gz DWNTXHDOMJTYCT-HXUWFJFHSA-N 1 2 539.728 0.721 20 0 KCADLO COCCN(C(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514304753 1066212269 /nfs/dbraw/zinc/21/22/69/1066212269.db2.gz YRFXFATZXKOIFY-UHFFFAOYSA-N 1 2 501.588 0.691 20 0 KCADLO CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000514377272 1066214036 /nfs/dbraw/zinc/21/40/36/1066214036.db2.gz PRXZATHRBAUVLQ-NRFANRHFSA-N 1 2 542.724 0.786 20 0 KCADLO CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000514377273 1066214163 /nfs/dbraw/zinc/21/41/63/1066214163.db2.gz PRXZATHRBAUVLQ-OAQYLSRUSA-N 1 2 542.724 0.786 20 0 KCADLO CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCCn1cc[nH+]c1 ZINC000514379439 1066215312 /nfs/dbraw/zinc/21/53/12/1066215312.db2.gz UTIBEGCHNJWZOM-FQEVSTJZSA-N 1 2 509.654 0.962 20 0 KCADLO CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCCn1cc[nH+]c1 ZINC000514379440 1066215208 /nfs/dbraw/zinc/21/52/08/1066215208.db2.gz UTIBEGCHNJWZOM-HXUWFJFHSA-N 1 2 509.654 0.962 20 0 KCADLO CC(C)(CNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)[NH+]1CCOCC1 ZINC000514386817 1066219220 /nfs/dbraw/zinc/21/92/20/1066219220.db2.gz DGNVHPGRZDNECI-UHFFFAOYSA-N 1 2 503.463 0.982 20 0 KCADLO CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514388512 1066221027 /nfs/dbraw/zinc/22/10/27/1066221027.db2.gz ZNXNAXJTIRPPDT-JOCHJYFZSA-N 1 2 509.650 0.917 20 0 KCADLO CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514388516 1066220916 /nfs/dbraw/zinc/22/09/16/1066220916.db2.gz ZNXNAXJTIRPPDT-QFIPXVFZSA-N 1 2 509.650 0.917 20 0 KCADLO NS(=O)(=O)c1ccc(CCNC(=O)CC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000514392522 1066230222 /nfs/dbraw/zinc/23/02/22/1066230222.db2.gz XEZRVTCNPKQULQ-UHFFFAOYSA-N 1 2 520.677 0.878 20 0 KCADLO CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)c1 ZINC000514392796 1066229365 /nfs/dbraw/zinc/22/93/65/1066229365.db2.gz CJDQCBGUQWWBJH-UHFFFAOYSA-N 1 2 501.609 0.886 20 0 KCADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)CC1 ZINC000514395213 1066230855 /nfs/dbraw/zinc/23/08/55/1066230855.db2.gz FRTNOLXMSGJZHN-UHFFFAOYSA-N 1 2 506.567 0.772 20 0 KCADLO COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)C2=O)cc1 ZINC000514395969 1066230908 /nfs/dbraw/zinc/23/09/08/1066230908.db2.gz YERJCIPCXKHKJH-RUZDIDTESA-N 1 2 506.567 0.964 20 0 KCADLO COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)C2=O)cc1 ZINC000514395970 1066230885 /nfs/dbraw/zinc/23/08/85/1066230885.db2.gz YERJCIPCXKHKJH-VWLOTQADSA-N 1 2 506.567 0.964 20 0 KCADLO NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)CC2)cc1 ZINC000514403650 1066228158 /nfs/dbraw/zinc/22/81/58/1066228158.db2.gz WTRHZUMQPZRSKT-UHFFFAOYSA-N 1 2 536.676 0.958 20 0 KCADLO Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1O ZINC000514404751 1066232085 /nfs/dbraw/zinc/23/20/85/1066232085.db2.gz LNKQSAJCGTYPTF-UHFFFAOYSA-N 1 2 541.630 0.747 20 0 KCADLO COCCN(C(=O)CCC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514405190 1066231565 /nfs/dbraw/zinc/23/15/65/1066231565.db2.gz SNANJGBJSZBENS-NRFANRHFSA-N 1 2 544.653 0.964 20 0 KCADLO COCCN(C(=O)CCC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514405190 1066231551 /nfs/dbraw/zinc/23/15/51/1066231551.db2.gz SNANJGBJSZBENS-NRFANRHFSA-N 1 2 544.653 0.964 20 0 KCADLO COCCN(C(=O)CCC(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514405337 1066228958 /nfs/dbraw/zinc/22/89/58/1066228958.db2.gz SNANJGBJSZBENS-OAQYLSRUSA-N 1 2 544.653 0.964 20 0 KCADLO COCCN(C(=O)CCC(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514405337 1066228949 /nfs/dbraw/zinc/22/89/49/1066228949.db2.gz SNANJGBJSZBENS-OAQYLSRUSA-N 1 2 544.653 0.964 20 0 KCADLO