smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCC3)c3c2C(=O)c2ccccc2C3=O)CCCC1 ZINC000004393889 561694897 /nfs/dbraw/zinc/69/48/97/561694897.db2.gz MFXQKVMDUPCTBB-UHFFFAOYSA-P 2 0 518.658 3.600 1 10 KHCFRP O=C(CC[NH+]1CCCC[C@@H]1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[N@H+]3CCCC[C@@H]3CCO)cc1C2=O ZINC000005842038 561699308 /nfs/dbraw/zinc/69/93/08/561699308.db2.gz YKBHEXWPSXNYDC-CLJLJLNGSA-N 2 0 604.748 3.593 1 10 KHCFRP O=C(CC[NH+]1CCCC[C@H]1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[N@H+]3CCCC[C@@H]3CCO)cc1C2=O ZINC000005842049 561699267 /nfs/dbraw/zinc/69/92/67/561699267.db2.gz YKBHEXWPSXNYDC-WMPKNSHKSA-N 2 0 604.748 3.593 1 10 KHCFRP Cc1cccc2c(N)c3cccc(C(=O)NCC[N+]4(Cc5ccc([N+](=O)[O-])cc5)CCOCC4)c3[nH+]c12 ZINC000005922760 561700173 /nfs/dbraw/zinc/70/01/73/561700173.db2.gz CNIRRDCZYIHLIG-UHFFFAOYSA-O 2 0 500.579 3.964 1 10 KHCFRP C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(S(C)(=O)=O)ccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1 ZINC000013474324 561714503 /nfs/dbraw/zinc/71/45/03/561714503.db2.gz RMGGQJDRMSHWGE-UHFFFAOYSA-O 2 0 518.663 3.504 1 10 KHCFRP C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCCC4)c2C3=O)CCCC1 ZINC000013556236 561718708 /nfs/dbraw/zinc/71/87/08/561718708.db2.gz DKNJWNWCTGOFIC-UHFFFAOYSA-P 2 0 518.658 3.600 1 10 KHCFRP C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCCC4)cccc2C3=O)CCCC1 ZINC000013556244 561718655 /nfs/dbraw/zinc/71/86/55/561718655.db2.gz YVMMQULVNUONBU-UHFFFAOYSA-P 2 0 518.658 3.600 1 10 KHCFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC4)ccc2C3=O)CCCC1 ZINC000013556250 561718634 /nfs/dbraw/zinc/71/86/34/561718634.db2.gz VGLMKBBLPKDZQV-UHFFFAOYSA-P 2 0 518.658 3.600 1 10 KHCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCC[NH2+]CCC[NH2+]CCn3cnc4c3ncnc4N)c2c1 ZINC000027080158 561834897 /nfs/dbraw/zinc/83/48/97/561834897.db2.gz VTURXBIULPGNBT-UHFFFAOYSA-N 3 0 534.068 3.843 1 10 KHCFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCCC4)cc2C3=O)CCCC1 ZINC000027552708 561868450 /nfs/dbraw/zinc/86/84/50/561868450.db2.gz GQMQLUBQVFZIAL-UHFFFAOYSA-P 2 0 518.658 3.600 1 10 KHCFRP O=C(CC[NH+]1CCCC[C@H]1CCO)Nc1ccc(NC(=O)CC[N@H+]2CCCC[C@@H]2CCO)c2c1C(=O)c1ccccc1C2=O ZINC000027987191 561892337 /nfs/dbraw/zinc/89/23/37/561892337.db2.gz PCOZGHCAWLSNBU-PSWAGMNNSA-N 2 0 604.748 3.593 1 10 KHCFRP O=C(CC[NH+]1CCCC[C@@H]1CCO)Nc1ccc(NC(=O)CC[N@H+]2CCCC[C@@H]2CCO)c2c1C(=O)c1ccccc1C2=O ZINC000027987198 561892306 /nfs/dbraw/zinc/89/23/06/561892306.db2.gz PCOZGHCAWLSNBU-DNQXCXABSA-N 2 0 604.748 3.593 1 10 KHCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCCCNC(=O)CCCNC(=O)C[NH3+])c2c1 ZINC000028713308 561953862 /nfs/dbraw/zinc/95/38/62/561953862.db2.gz YRJDDWVQUIDHAI-UHFFFAOYSA-N 2 0 500.043 3.994 1 10 KHCFRP CN(C)c1ccc(/C=C/C[NH+]2CCN(c3ccc4c5c3cccc5C(=O)N(CC[NH+](C)C)C4=O)CC2)cc1 ZINC000045258481 562659917 /nfs/dbraw/zinc/65/99/17/562659917.db2.gz OIKQBMFWYQNFRQ-VOTSOKGWSA-N 2 0 511.670 3.899 1 10 KHCFRP Cc1ccccc1[C@@H]1C[N@H+](CCCc2cn(CCC[NH+]3CCN(c4ncccn4)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049695592 562670807 /nfs/dbraw/zinc/67/08/07/562670807.db2.gz MCIVXTTWLGGWCA-PMERELPUSA-N 2 0 582.753 3.623 1 10 KHCFRP Cc1ccccc1[C@H]1C[N@H+](CCCc2cn(CCC[NH+]3CCN(c4ncccn4)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049695593 562670781 /nfs/dbraw/zinc/67/07/81/562670781.db2.gz MCIVXTTWLGGWCA-SSEXGKCCSA-N 2 0 582.753 3.623 1 10 KHCFRP Cc1cccc([C@@H]2C[N@H+](CCCc3cn(CCC[NH+]4CCN(c5ncccn5)CC4)nn3)CCc3cc(O)c(O)cc32)c1 ZINC000049709007 562671146 /nfs/dbraw/zinc/67/11/46/562671146.db2.gz LFKIBYQDTRIPSY-PMERELPUSA-N 2 0 582.753 3.623 1 10 KHCFRP Cc1cccc([C@H]2C[N@H+](CCCc3cn(CCC[NH+]4CCN(c5ncccn5)CC4)nn3)CCc3cc(O)c(O)cc32)c1 ZINC000049709010 562671180 /nfs/dbraw/zinc/67/11/80/562671180.db2.gz LFKIBYQDTRIPSY-SSEXGKCCSA-N 2 0 582.753 3.623 1 10 KHCFRP O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNCC[NH2+]CCNCC[NH2+]CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000049888573 562691336 /nfs/dbraw/zinc/69/13/36/562691336.db2.gz BCHKWLVHYZPQJY-UHFFFAOYSA-N 2 0 692.820 3.798 1 10 KHCFRP CC[C@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccc(N)cc1 ZINC000082182250 562742188 /nfs/dbraw/zinc/74/21/88/562742188.db2.gz UPEHNMHOXIXNAU-MCWJOJKXSA-N 2 0 624.830 3.907 1 10 KHCFRP CC[NH2+][C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592615 565148494 /nfs/dbraw/zinc/14/84/94/565148494.db2.gz KILJBYNTDPGFBA-XWLGJYLTSA-N 2 0 671.843 3.892 1 10 biogenic,in-vitro KHCFRP CC[NH2+][C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592631 565148426 /nfs/dbraw/zinc/14/84/26/565148426.db2.gz GGVHLIMRTJOOCZ-RBZVAJCLSA-N 2 0 628.774 3.886 1 10 biogenic,in-vitro KHCFRP CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592637 565148431 /nfs/dbraw/zinc/14/84/31/565148431.db2.gz UWAWWQVYOMDYTG-MHSZNRCBSA-N 2 0 647.821 3.728 1 10 biogenic,in-vitro KHCFRP CCCC[C@H](C[NH2+]CC)[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592648 291807141 /nfs/dbraw/zinc/80/71/41/291807141.db2.gz KHKSFMDJYKUGMX-NRVKEDAHSA-N 2 0 621.775 3.983 1 10 biogenic,in-vitro KHCFRP CCCC[C@H](C[NH2+]CC)[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592649 291807140 /nfs/dbraw/zinc/80/71/40/291807140.db2.gz KKEUZNGXXRQFCO-YRNWEATJSA-N 2 0 662.832 3.862 1 10 biogenic,in-vitro KHCFRP CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592651 291806653 /nfs/dbraw/zinc/80/66/53/291806653.db2.gz AYHRXQHKISWLOW-GEDCGHRLSA-N 2 0 563.695 3.841 1 10 biogenic,in-vitro KHCFRP CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592652 291807136 /nfs/dbraw/zinc/80/71/36/291807136.db2.gz AOKPLLIJUICKDO-IUQNFIJTSA-N 2 0 604.752 3.721 1 10 biogenic,in-vitro KHCFRP C[NH+]1CCN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3ccc(O)c(C[NH+]4CCCCC4)c3)cc2)CC1 ZINC000095590498 562775261 /nfs/dbraw/zinc/77/52/61/562775261.db2.gz SVSIIBDQAVPAQJ-UZNNEEJFSA-N 3 0 585.793 3.622 1 10 KHCFRP C[NH+]1CCN(c2ccc(C[NH2+]C[C@@H]3CCC[C@H](C[NH2+]Cc4ccc(N5CC[NH+](C)CC5)cc4)C3)cc2)CC1 ZINC000095590784 562775370 /nfs/dbraw/zinc/77/53/70/562775370.db2.gz IZXAKKTYTPGTIN-RNPORBBMSA-N 4 0 518.794 3.876 1 10 KHCFRP C[NH+]1CCN(c2ccc(C[NH2+]C[C@H]3CCC[C@H](C[NH2+]Cc4ccc(N5CC[NH+](C)CC5)cc4)C3)cc2)CC1 ZINC000095590785 562775350 /nfs/dbraw/zinc/77/53/50/562775350.db2.gz IZXAKKTYTPGTIN-KYJUHHDHSA-N 4 0 518.794 3.876 1 10 KHCFRP C[NH+]1CCN(c2ccc(C[NH2+]C[C@@H]3CCC[C@@H](C[NH2+]Cc4ccc(N5CC[NH+](C)CC5)cc4)C3)cc2)CC1 ZINC000095590786 562775335 /nfs/dbraw/zinc/77/53/35/562775335.db2.gz IZXAKKTYTPGTIN-LOYHVIPDSA-N 4 0 518.794 3.876 1 10 KHCFRP COc1cc2c(c(Oc3cc4c(cc3OC)CC[N@@H+](C)C4)c1O)[C@H]([C@H](O)c1ccc(O)c(O)c1)N(C)CC2 ZINC000100773676 571818408 /nfs/dbraw/zinc/81/84/08/571818408.db2.gz AYINLWLMPMZNKE-KAYWLYCHSA-N 2 0 522.598 3.863 1 10 endogenous,in-man KHCFRP O=C(NCCOCCO)C1CC[NH+](C2CCN(Cc3c4cc(Cc5ccccc5)oc4ccc3O)CC2)CC1 ZINC000103262357 562821616 /nfs/dbraw/zinc/82/16/16/562821616.db2.gz RYTPLGSVTSJXQL-UHFFFAOYSA-N 2 0 535.685 3.531 1 10 KHCFRP Cn1c(=O)cc(-c2ccncc2F)nc1N1CC[NH2+][C@@H](c2ccc(N3CCC([NH+]4CCCCC4)CC3)cc2)C1 ZINC000113090945 562826219 /nfs/dbraw/zinc/82/62/19/562826219.db2.gz SWJFEFIMRKJDLP-MUUNZHRXSA-N 2 0 531.680 3.587 1 10 KHCFRP [NH2+]=C1NCc2cc(Cl)c(c(Cl)c2)NC(=O)C[NH2+]CCCCCOc2ccc(cc2)N2CCC[C@H]2C(=O)N1 ZINC000473154403 562902186 /nfs/dbraw/zinc/90/21/86/562902186.db2.gz HCUHNHRIBFNJKR-QFIPXVFZSA-N 2 0 547.487 3.894 1 10 KHCFRP [NH2+]=C1NCc2cc(Cl)c(c(Cl)c2)NC(=O)C[NH2+]CC/C=C\COc2ccc(cc2)N2CCC[C@H]2C(=O)N1 ZINC000473154561 562902216 /nfs/dbraw/zinc/90/22/16/562902216.db2.gz INHHPEGPWFCJLB-WHLCUDGSSA-N 2 0 545.471 3.670 1 10 KHCFRP CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCC[NH+]2CCOCC2)c2ccccc12 ZINC000653919278 562917974 /nfs/dbraw/zinc/91/79/74/562917974.db2.gz NUKMCSLJXBJBGP-SSGMYWTASA-N 2 0 515.658 3.510 1 10 KHCFRP CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCC[NH+]2CCOCC2)c2ccccc12 ZINC000653919279 562917965 /nfs/dbraw/zinc/91/79/65/562917965.db2.gz NUKMCSLJXBJBGP-UIZNLQPJSA-N 2 0 515.658 3.510 1 10 KHCFRP