PC-Compounds ::= { { id { id cid 204386 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 4, 28, 3, 7, 25, 4, 5, 20, 8, 9, 6, 21, 22, 7, 23, 24, 26, 27, 10, 12, 11, 13, 14, 29, 15, 30, 16, 31, 17, 32, 18, 33, 19, 34, 18, 35, 19, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 20, parity any, 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 }, conformers { { x { { 23987, 10, -4 }, { 25896, 10, -4 }, { 33987, 10, -4 }, { 33987, 10, -4 }, { 42077, 10, -4 }, { 38987, 10, -4 }, { 28987, 10, -4 }, { 33987, 10, -4 }, { 43987, 10, -4 }, { 25326, 10, -4 }, { 48987, 10, -4 }, { 42647, 10, -4 }, { 48987, 10, -4 }, { 25326, 10, -4 }, { 58987, 10, -4 }, { 42647, 10, -4 }, { 58987, 10, -4 }, { 33987, 10, -4 }, { 63987, 10, -4 }, { 28462, 10, -4 }, { 45177, 10, -4 }, { 47741, 10, -4 }, { 45051, 10, -4 }, { 38339, 10, -4 }, { 2, 10, 0 }, { 29635, 10, -4 }, { 22922, 10, -4 }, { 20887, 10, -4 }, { 19957, 10, -4 }, { 45887, 10, -4 }, { 48016, 10, -4 }, { 45887, 10, -4 }, { 19957, 10, -4 }, { 62087, 10, -4 }, { 48016, 10, -4 }, { 62087, 10, -4 }, { 33987, 10, -4 }, { 70187, 10, -4 } }, y { { 2306, 10, -4 }, { 18184, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 18184, 10, -4 }, { 27694, 10, -4 }, { 27694, 10, -4 }, { -7694, 10, -4 }, { 2306, 10, -4 }, { -12694, 10, -4 }, { -6354, 10, -4 }, { -12694, 10, -4 }, { 10966, 10, -4 }, { -22694, 10, -4 }, { -6354, 10, -4 }, { -22694, 10, -4 }, { 10966, 10, -4 }, { -27694, 10, -4 }, { 2306, 10, -4 }, { 9491, 10, -4 }, { 12814, 10, -4 }, { 20705, 10, -4 }, { 28983, 10, -4 }, { 3386, 10, -3 }, { 16268, 10, -4 }, { 3386, 10, -3 }, { 28983, 10, -4 }, { 7675, 10, -4 }, { -9594, 10, -4 }, { -11724, 10, -4 }, { -9594, 10, -4 }, { 16335, 10, -4 }, { -25794, 10, -4 }, { -11724, 10, -4 }, { -25794, 10, -4 }, { 16335, 10, -4 }, { -33894, 10, -4 }, { 2306, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 8, 8, 9, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, aid2 { 4, 10, 12, 11, 13, 14, 15, 16, 17, 18, 19, 18, 19 } } } } } }, 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 { 261, 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 2 }, { 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 3 }, { 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 '00000371E07A20000000000000000000000000000001600000003060 00000000000000014000001E00100800000C6CC19804300082C002008002204200000200002000 000888800808880A262280911184700024D00198980790D0E00E80000000000000000000000000 000000000000000000'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 "diphenyl(pyrrolidin-2-yl)methanol" }, { 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 "diphenyl(2-pyrrolidinyl)methanol" }, { 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 "diphenyl(pyrrolidin-2-yl)methanol" }, { 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 "diphenyl(pyrrolidin-2-yl)methanol" }, { 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 "diphenyl(pyrrolidin-2-yl)methanol" }, { 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 "diphenyl(pyrrolidin-2-yl)methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14) 15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OGCGXUGBDJGFFY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 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 "253.146664230" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H19NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "253.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(NC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(NC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)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 { 323, 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 "253.146664230" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }