PC-Compounds ::= { { id { id cid 9844019 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 6, 10, 11, 5, 20, 23, 17, 20, 53, 8, 9, 17, 12, 15, 31, 13, 14, 16, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 13, 41, 42, 43, 44, 15, 18, 22, 19, 45, 46, 21, 24, 21, 47, 48, 49, 50, 51, 52, 25, 54, 26, 27, 25, 55, 56, 28, 57, 29, 58, 30, 59, 30, 60, 61 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 12, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 13, top 14, bottom 16, below 32, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 30778, 10, -4 }, { 59313, 10, -4 }, { 40948, 10, -4 }, { 26166, 10, -4 }, { 41993, 10, -4 }, { 67974, 10, -4 }, { 85294, 10, -4 }, { 41993, 10, -4 }, { 50653, 10, -4 }, { 50653, 10, -4 }, { 59313, 10, -4 }, { 76634, 10, -4 }, { 85294, 10, -4 }, { 76634, 10, -4 }, { 67974, 10, -4 }, { 94394, 10, -4 }, { 32857, 10, -4 }, { 76473, 10, -4 }, { 94474, 10, -4 }, { 31166, 10, -4 }, { 85454, 10, -4 }, { 59379, 10, -4 }, { 48379, 10, -4 }, { 67702, 10, -4 }, { 59245, 10, -4 }, { 463, 10, -2 }, { 5789, 10, -3 }, { 53731, 10, -4 }, { 65321, 10, -4 }, { 63242, 10, -4 }, { 67974, 10, -4 }, { 92622, 10, -4 }, { 35887, 10, -4 }, { 39872, 10, -4 }, { 54638, 10, -4 }, { 46668, 10, -4 }, { 46668, 10, -4 }, { 54638, 10, -4 }, { 65419, 10, -4 }, { 61434, 10, -4 }, { 80619, 10, -4 }, { 72648, 10, -4 }, { 914, 10, -2 }, { 87415, 10, -4 }, { 100511, 10, -4 }, { 9644, 10, -3 }, { 9661, 10, -3 }, { 100575, 10, -4 }, { 33082, 10, -4 }, { 25502, 10, -4 }, { 81444, 10, -4 }, { 89427, 10, -4 }, { 2, 10, 0 }, { 54033, 10, -4 }, { 67504, 10, -4 }, { 53815, 10, -4 }, { 40403, 10, -4 }, { 59179, 10, -4 }, { 52442, 10, -4 }, { 71218, 10, -4 }, { 67849, 10, -4 } }, y { { -7557, 10, -4 }, { -3708, 10, -4 }, { 16237, 10, -4 }, { 9656, 10, -4 }, { 6292, 10, -4 }, { -8708, 10, -4 }, { -18708, 10, -4 }, { -3708, 10, -4 }, { 11292, 10, -4 }, { -8708, 10, -4 }, { 6292, 10, -4 }, { -3708, 10, -4 }, { -8708, 10, -4 }, { -23708, 10, -4 }, { -18708, 10, -4 }, { -23777, 10, -4 }, { 2224, 10, -4 }, { -34123, 10, -4 }, { -34193, 10, -4 }, { 18316, 10, -4 }, { -39401, 10, -4 }, { -23656, 10, -4 }, { 22928, 10, -4 }, { -38751, 10, -4 }, { -33572, 10, -4 }, { 3271, 10, -3 }, { 19838, 10, -4 }, { 39401, 10, -4 }, { 26529, 10, -4 }, { 36311, 10, -4 }, { -2508, 10, -4 }, { -14402, 10, -4 }, { -2632, 10, -4 }, { -9534, 10, -4 }, { 16041, 10, -4 }, { 16041, 10, -4 }, { -13458, 10, -4 }, { -13458, 10, -4 }, { 5215, 10, -4 }, { 12118, 10, -4 }, { 1041, 10, -4 }, { 1041, 10, -4 }, { -9785, 10, -4 }, { -2882, 10, -4 }, { -24791, 10, -4 }, { -17924, 10, -4 }, { -40013, 10, -4 }, { -33085, 10, -4 }, { 24212, 10, -4 }, { 20838, 10, -4 }, { -4413, 10, -3 }, { -44161, 10, -4 }, { 9008, 10, -4 }, { -20516, 10, -4 }, { -44948, 10, -4 }, { -36566, 10, -4 }, { 34626, 10, -4 }, { 13774, 10, -4 }, { 45466, 10, -4 }, { 24613, 10, -4 }, { 40459, 10, -4 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 14, 14, 15, 18, 22, 23, 23, 24, 26, 27, 28, 29 }, aid2 { 2, 32, 15, 18, 22, 24, 25, 26, 27, 25, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 636, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B20000000000000000000000000000001600000003C60 C1820000000000C14000001E00100000000DA8C1980431C083C000008802255250008200002102 00088881886488886032C0D1B1942008688302C8C8271480C00E80000200001000001000048000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe nyl-1,3,8-triazaspiro[4.5]decan-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe nyl-1,3,8-triazaspiro[4.5]decan-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexah ydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe nyl-1,3,8-triazaspiro[4.5]decan-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe nyl-1,3,8-triazaspiro[4.5]decan-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe nyl-1,3,8-triazaspiro[4.5]decan-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21) 14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23 H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JLFMYEAXZNPWBK-REWPJTCUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.246712621" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H31N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2CCC(C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[C@H]2CC[C@@H](C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6= CC=CC=C6" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 356, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.246712621" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }