PC-Compounds ::= { { id { id cid 37459 }, 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 }, element { o, 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, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 3, 47, 4, 8, 9, 5, 6, 7, 5, 11, 28, 29, 30, 13, 14, 15, 8, 31, 32, 33, 34, 10, 35, 36, 12, 16, 37, 12, 18, 17, 38, 39, 40, 41, 42, 43, 44, 45, 46, 20, 24, 19, 22, 23, 48, 21, 49, 50, 21, 25, 51, 52, 23, 53, 54, 26, 55, 27, 56, 27, 57, 58 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 1, top 5, bottom 6, below 7, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 5, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 12, below 37, parity counterclockwise, 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 }, conformers { { x { { 41472, 10, -4 }, { 31885, 10, -4 }, { 3333, 10, -3 }, { 4127, 10, -3 }, { 42248, 10, -4 }, { 29026, 10, -4 }, { 23555, 10, -4 }, { 22828, 10, -4 }, { 31187, 10, -4 }, { 39883, 10, -4 }, { 49831, 10, -4 }, { 48893, 10, -4 }, { 24722, 10, -4 }, { 2, 10, 0 }, { 36036, 10, -4 }, { 37658, 10, -4 }, { 57902, 10, -4 }, { 58405, 10, -4 }, { 60127, 10, -4 }, { 43893, 10, -4 }, { 53893, 10, -4 }, { 66585, 10, -4 }, { 66838, 10, -4 }, { 27335, 10, -4 }, { 40237, 10, -4 }, { 23455, 10, -4 }, { 29949, 10, -4 }, { 4897, 10, -3 }, { 44856, 10, -4 }, { 48236, 10, -4 }, { 17389, 10, -4 }, { 2186, 10, -3 }, { 2035, 10, -3 }, { 16804, 10, -4 }, { 2871, 10, -3 }, { 25163, 10, -4 }, { 31995, 10, -4 }, { 19126, 10, -4 }, { 22054, 10, -4 }, { 30319, 10, -4 }, { 22668, 10, -4 }, { 14404, 10, -4 }, { 17332, 10, -4 }, { 31615, 10, -4 }, { 40382, 10, -4 }, { 40458, 10, -4 }, { 47114, 10, -4 }, { 58492, 10, -4 }, { 65714, 10, -4 }, { 63993, 10, -4 }, { 59479, 10, -4 }, { 52513, 10, -4 }, { 71861, 10, -4 }, { 72274, 10, -4 }, { 23526, 10, -4 }, { 44158, 10, -4 }, { 17321, 10, -4 }, { 27706, 10, -4 } }, y { { -30073, 10, -4 }, { -2761, 10, -4 }, { -24267, 10, -4 }, { -728, 10, -3 }, { -18086, 10, -4 }, { -33293, 10, -4 }, { -19559, 10, -4 }, { -8734, 10, -4 }, { 7632, 10, -4 }, { 13366, 10, -4 }, { -1346, 10, -4 }, { 9028, 10, -4 }, { -4232, 10, -3 }, { -28989, 10, -4 }, { -40425, 10, -4 }, { 23116, 10, -4 }, { 13366, 10, -4 }, { -618, 10, -3 }, { 23116, 10, -4 }, { 30934, 10, -4 }, { 30934, 10, -4 }, { 8733, 10, -4 }, { -1106, 10, -4 }, { 24509, 10, -4 }, { 40688, 10, -4 }, { 34176, 10, -4 }, { 4232, 10, -3 }, { -10879, 10, -4 }, { -23711, 10, -4 }, { -16479, 10, -4 }, { -1891, 10, -3 }, { -25523, 10, -4 }, { -305, 10, -3 }, { -10202, 10, -4 }, { 13316, 10, -4 }, { 6164, 10, -4 }, { 16533, 10, -4 }, { -39651, 10, -4 }, { -47916, 10, -4 }, { -44988, 10, -4 }, { -23393, 10, -4 }, { -26321, 10, -4 }, { -34586, 10, -4 }, { -44771, 10, -4 }, { -44847, 10, -4 }, { -36079, 10, -4 }, { -27501, 10, -4 }, { -12379, 10, -4 }, { 20426, 10, -4 }, { 27963, 10, -4 }, { 33624, 10, -4 }, { 36979, 10, -4 }, { 1199, 10, -3 }, { -4088, 10, -4 }, { 19618, 10, -4 }, { 4549, 10, -3 }, { 35076, 10, -4 }, { 481, 10, -2 } }, style { annotation { wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 10, 11, 11, 12, 16, 16, 17, 18, 20, 22, 24, 25, 26 }, aid2 { 1, 28, 37, 12, 18, 17, 20, 24, 22, 23, 25, 23, 26, 27, 27 } } } } } }, 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 { 553, 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 2 }, { 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 1 }, { 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 '00000371E07A20000000000000000000000000000000000000003C78 81000600000000B14000001E00000800000F6CC198043200830002008002204200008200002000 0008880008048808202280911184600866800088880790C0F00F80000200001000000000040000 200000000000000000'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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22. 016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol" }, { 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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22. 016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol" }, { 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 "(1S,6S,8S)-6-tert-butyl-3-azap entacyclo[11.8.1.03,8.09,22.016,21]docosa-9,1 1,13(22),16,18,20-hexaen-6-ol" }, { 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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22. 016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol" }, { 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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22. 016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol" }, { 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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22. 016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4- 7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/ t21-,22-,25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZZJYIKPMDIWRSN-HWBMXIPRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.240564612" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H31NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)[C@@]1(CCN2C[C@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@@H ]2C1)O" }, { 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 { 235, 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 "361.240564612" } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }