SmilesFragFp OrgFunctions standard_inchi standard_inchi_key Structure of canonical_smiles canonical_smiles identifier nSPS SPS NP-likness Molweight cLogP cLogS H-Acceptors H-Donors Druglikeness Mutagenic Tumorigenic Reproductive Effective Irritant DrugScore Molecular Formula Polar Surface Area Shape Index Electronegative Atoms Stereo Centers Rings Closures sp3-Atoms Small Rings Aromatic Rings Saturated Carbo-Rings Hetero-Aromatic Rings Aromatic Nitrogens Stereo Configuration vzUQvQzvUSzYvyvU2fMuzvh4yLbfjrFRxxBz3lnYZDOY9kTUgQ770w@ce6q3HJ732ZXCJI3wHA5t884VX4V0F0 C4SeT6TS838Y8f8pE3E@ InChI=1S/C19H24N2/c1-13-17-7-4-11-21-12-10-18(16(17)21)14-5-2-3-6-15(14)20-19(13,18)9-8-17/h2-3,5-6,13,16,20H,4,7-12H2,1H3/t13-,16+,17+,18-,19+/m1/s1 ZMNQOAJDBCBZSX-DTBDJWGBSA-N fjkP@@@^rRJIJJPqQETgFZdhp[^rVjjjhJ`JjJPQIRRRd@ C[C@@H]1[C@]23CCCN4CC[C@@]5(C6=CC=CC=C6N[C@@]15CC2)[C@@H]43 CNP0148479.2 52.42857142857143 1101 1.9775417015483665 280.414 2.5584 -3.841 2 1 2.8837 none none none high 0.4772443 C19H24N2 15.27 0.42857 2 5 6 14 7 1 3 0 0 this enantiomer vzUQvQzvUSzYvyvU2fMuzvh4yLbfjrFRxxBv3pnYZDOY9kTUgQ750w@ce6q3HJ732ZXSJG3RHA5t884VX4V0F0 h6SdE17b90BXeG_E1bZV InChI=1S/C19H24N2/c1-12-14-11-21-10-4-8-18(12)9-7-16-19(14,17(18)21)13-5-2-3-6-15(13)20-16/h2-3,5-6,12,14,16-17,20H,4,7-11H2,1H3/t12-,14-,16-,17+,18-,19-/m1/s1 WVTGEXAIVZDLCR-KSQBTIHGSA-N fjkP@@@^rRJIJJPqQETgFFxkP[^rVjjjhJ`JjFPQIR\ddj@@ C[C@@H]1[C@H]2CN3CCC[C@@]14CC[C@H]1NC5=CC=CC=C5[C@@]21[C@@H]34 CNP0142193.1 52.42857142857143 1101 1.9858743649927 280.414 2.5297 -3.892 2 1 3.1939 none none none none 0.7975443 C19H24N2 15.27 0.42857 2 6 6 14 8 1 3 0 0 this enantiomer vzUQvQzvUSzYvyvU2fMuzvh4yLbfjrFRxxBz3lnYZDOY9kTUgQ770w@ce6q3HJ732ZXCJI3wHA5t884VX4V0F0 C4SeT6TS838Y8f8pE3E@ InChI=1S/C19H24N2/c1-13-17-7-4-11-21-12-10-18(16(17)21)14-5-2-3-6-15(14)20-19(13,18)9-8-17/h2-3,5-6,13,16,20H,4,7-12H2,1H3/t13-,16-,17-,18+,19-/m0/s1 ZMNQOAJDBCBZSX-FLTXXLLZSA-N fjkP@@@^rRJIJJPqQETgFZdhp[^rVjjjhJ`JjJPQIRRRh@ C[C@H]1[C@]23CCCN4CC[C@@]5(C6=CC=CC=C6N[C@@]15CC2)[C@@H]43 CNP0148479.1 52.42857142857143 1101 1.9775417015483665 280.414 2.5584 -3.841 2 1 2.8837 none none none high 0.4772443 C19H24N2 15.27 0.42857 2 5 6 14 7 1 3 0 0 this enantiomer vzUQfQzvESyYdyvT0fMejv_0TJ_fjrFFox0x1llXZBOW9kTUgP170o@8c2X!J712ZVC4I3gF@58084V24V0F0 C4SeT6TU838YE@ InChI=1S/C20H25N/c1-13-18-9-4-5-14-8-10-19(17(14)18)15-6-2-3-7-16(15)21-20(13,19)12-11-18/h2-3,6-7,13-14,17,21H,4-5,8-12H2,1H3/t13-,14+,17+,18+,19+,20+/m1/s1 VAICMSVUZDXULU-OXKDHXHXSA-N fjk`@@@YHhiDeEDle]bdoJLYpXyKPUAUQUTUSDJdYEHtB`@ C[C@@H]1[C@]23CCC[C@H]4CC[C@]5(C6=CC=CC=C6N[C@@]15CC2)[C@@H]43 CNP0191259.1 55.0 1155 1.916578342413128 279.426 3.6707 -5.14 1 1 -1.705 none none none high 0.2195159 C20H25N 12.03 0.42857 1 6 6 14 7 1 5 0 0 this enantiomer ;UvUzvU:YzyzUXfry:h4yqbf:kwxx4vnpnnZitlOmTUhP311xece6qWHJ732ZVSJI3RHQ_O28_VX4V0F0 S6P1DobVYngV6GK8mbVnmS@8 InChI=1S/C20H24N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-18,21H,1,8-11H2,2H3/t12-,14?,16-,17+,18+,19-,20-/m1/s1 CNWSBBUAKGYFRY-GPFHLBQKSA-N fngQ@@FN@eLljujvkPPcRlkSdekUUUUPU@uDL`lJbyIPr@@ C=C[C@]12CN(C)[C@@H]3C[C@]14C1=CC=CC=C1N[C@H]4[C@@H]1CC2[C@H]3CO1 CNP0139795.2 51.95652173913044 1195 2.693726713996122 308.424 1.8031 -3.56 3 1 1.5105 none none none none 0.7695292 C20H24N2O 24.5 0.3913 3 7 6 14 7 1 2 0 0 unknown chirality ;UvUzvU:YzyzUXfry:h4yqbf:kwxx4vnpnnZitlOmTUhP311xece6qWHJ732ZVSJI3RHQ_O28_VX4V0F0 S6P1DobVYngV6GK8mbVnmS@8 InChI=1S/C20H24N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-18,21H,1,8-11H2,2H3/t12-,14?,16-,17+,18+,19-,20-/m0/s1 CNWSBBUAKGYFRY-VTXBUQSRSA-N fngQ@@FN@eLljujvkPPcRlkSdekUUUUPU@uDLaLRdxiHt@@ C=C[C@@]12CN(C)[C@H]3C[C@@]14C1=CC=CC=C1N[C@@H]4[C@H]1CC2[C@@H]3CO1 CNP0139795.1 51.95652173913044 1195 2.693726713996122 308.424 1.8031 -3.56 3 1 1.5105 none none none none 0.7695292 C20H24N2O 24.5 0.3913 3 7 6 14 7 1 2 0 0 unknown chirality ;UvUzvU:YzyzUXfry:h4yqbf:FwxxBznlnnZiOYOkTUhQ770x@ce6q3HJ732ZXCJI3wHQ5t@85Vm6X0G0 K6SdE17bO0BXaG_99bVnmS@DgZ InChI=1S/C19H24N2O2/c1-11-13-9-21-7-6-18-15-4-2-3-5-16(15)20-17(18)14(10-23-11)12(13)8-19(18,21)22/h2-5,11-14,17,20,22H,6-10H2,1H3/t11-,12-,13-,14+,17-,18-,19+/m0/s1 BDVLWZCZMDYYQE-LAYZUDENSA-N fngP`@EZ@gIEDideDdhlbjLUXugQ|FkZjjjjj`BjCdEbTSHIFed@ C[C@@H]1OC[C@@H]2[C@H]3C[C@]4(O)N(CC[C@@]45C4=CC=CC=C4N[C@@H]25)C[C@H]31 CNP0197040.2 52.69565217391305 1212 2.0556556180203827 312.412 1.29 -3.157 4 2 4.8383 none none none high 0.5239401 C19H24N2O2 44.73 0.43478 4 7 6 16 6 1 1 0 0 this enantiomer ;UvUzvU:YzyzUXfry:h4yqbf:FwxxBznlnnZiOYOkTUhQ770x@ce6q3HJ732ZXCJI3wHQ5t@85Vm6X0G0 K6SdE17bO0BXaG_99bVnmS@DgZ InChI=1S/C19H24N2O2/c1-11-13-9-21-7-6-18-15-4-2-3-5-16(15)20-17(18)14(10-23-11)12(13)8-19(18,21)22/h2-5,11-14,17,20,22H,6-10H2,1H3/t11-,12+,13+,14-,17+,18+,19-/m1/s1 BDVLWZCZMDYYQE-RLLFADLLSA-N fngP`@EZ@gIEDideDdhlbjLUXugQ|FkZjjjjj`BjCdIbTSHIFed@ C[C@H]1OC[C@@H]2[C@H]3C[C@]4(O)N(CC[C@@]45C4=CC=CC=C4N[C@@H]25)C[C@H]31 CNP0197040.1 52.69565217391305 1212 2.0556556180203827 312.412 1.29 -3.157 4 2 4.8383 none none none high 0.5239401 C19H24N2O2 44.73 0.43478 4 7 6 16 6 1 1 0 0 this enantiomer ;UvUzvU:YzyzUXfry:h4yqbf:kwxxBznlnnZiOYOmTUhQ770x@ce6qIHJ73HZXCJI3wHA_t@8_Vm4VFF0 C4SeT2TQ838Y8f8pE3EAMP InChI=1S/C19H22N2O/c1-2-4-13-12(3-1)19-9-10-21-11-14-15(22-14)17(16(19)21)5-7-18(19,20-13)8-6-17/h1-4,14-16,20H,5-11H2/t14-,15-,16-,17-,18-,19+/m0/s1 OMOXANKCFKDLES-KOUJMVCDSA-N ffgQ@@AIAdbRdRRRdlVV`b`eNtxw`iKVjjjjhHBjhYBHVEQRcd@ C1=CC2=C(C=C1)[C@@]13CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]1(CC5)N2)[C@H]43 CNP0311200.1 55.90909090909091 1230 2.2191732593160727 294.397 1.4813 -3.634 3 1 2.8347 none none none none 0.8272212 C19H22N2O 27.8 0.40909 3 4 7 15 9 1 3 0 0 this enantiomer vzUQvQzvUSzYvyvU2fMuzvh4yLbfjrFRxxBz3pnYZDOY9kTUgQ770w@ce6q3HJ732ZXSJI3wHA5t884VX4V0F0 C4SeT6TU838Y8f8pE3E@ InChI=1S/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14?,17+,18-,19-,20-/m1/s1 JLHICAHYXYIJFE-GELYPIRFSA-N ffgP@@@IrRJIJQSIZJkTxqQgF}YpTekUUUUTDAUTTaBRdLgH@ C1=CC2=C(C=C1)[C@]13C4C[C@@H]5C[C@@]6(CCCN(C4)[C@@H]61)CC[C@@]53N2 CNP0085515.1 55.90909090909091 1230 2.1628696798433404 292.425 2.5345 -4.087 2 1 3.1314 none none none none 0.7752085 C20H24N2 15.27 0.40909 2 6 7 15 9 1 5 0 0 unknown chirality :Uvzv;SzjvyvzEjUuzvxCzUjjjrFS:gzArnbwDvrdoTzyUrEIw@cejqYLKEj2oeSwIIwIAKt8c4cX4V0F0 C4SeT6TBTQ838Y8f8n93EAEfHYLe InChI=1S/C20H20N2O2/c23-15-12-10-18-6-3-9-22-16(24)14(15)20(17(18)22)11-4-1-2-5-13(11)21-19(12,20)8-7-18/h1-2,4-5,12,14,17,21H,3,6-10H2/t12-,14-,17-,18+,19+,20-/m0/s1 CMSYVVVIPSVAIQ-ZQWMEVDHSA-N faoP`@DY@kHhhhdhhiKEJbSd`zmiwbqrwkUUSUTE@UUCLHbxaSTm@@ O=C1[C@H]2C(=O)N3CCC[C@]45CC[C@@]6(NC7=CC=CC=C7[C@@]26[C@@H]34)[C@H]1C5 CNP0347724.1 51.66666666666666 1240 2.4354263101522498 320.391 1.2599 -3.721 4 1 4.1016 none none none none 0.8282765 C20H20N2O2 49.41 0.375 4 6 7 12 9 1 5 0 0 this enantiomer :UvzvzvzSzfvyvz7fUuzvx5zUjfjrFSxxBzApnbgDvr9oTUwUbEIw@ce7qYLJ772oeSRI3wIAKt8c4cX4V0F0 C4SeT6TBTQ838Y8f8pE3EALe InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14+,17-,18+,19+,20-/m0/s1 RFDVSXYPLPEIGZ-ZLARMEDBSA-N fnwQ@@AV@dsLrrj{nQbcJ}iqkIKUkUUUUTQATTLQLHbYEHr@@ O=C1[C@H]2CN3CCC[C@]45CC[C@@]6(NC7=CC=CC=C7[C@@]26[C@@H]34)[C@H]1C5 CNP0109444.1 54.08695652173913 1244 2.465511956164504 306.408 1.8261 -3.739 3 1 3.4211 none none none none 0.819668 C20H22N2O 32.34 0.3913 3 6 7 14 9 1 5 0 0 this enantiomer :UvzvzvzSzfvyvz7fUuzvx5zUjfjrFSxxBzApnbgDvr9oTUwUbEIw@ce7qYLJ772oeSRI3wIAKt8c4cX4V0F0 C4SeT6TBTQ838Y8f8pE3EALe InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14-,17-,18+,19+,20-/m0/s1 RFDVSXYPLPEIGZ-XGBBNYNSSA-N fnwQ@@AV@dsLrrj{nQbcJ}iqkIKUkUUUUTQATTLQLPbYEHr@@ O=C1[C@@H]2CN3CCC[C@]45CC[C@@]6(NC7=CC=CC=C7[C@@]26[C@@H]34)[C@H]1C5 CNP0109444.2 54.08695652173913 1244 2.465511956164504 306.408 1.8261 -3.739 3 1 3.4211 none none none none 0.819668 C20H22N2O 32.34 0.3913 3 6 7 14 9 1 5 0 0 this enantiomer {j ">