PC-Compounds ::= { { id { id cid 10083 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 4, 31, 3, 8, 26, 4, 5, 21, 9, 10, 6, 22, 23, 7, 24, 25, 8, 27, 28, 29, 30, 11, 13, 12, 14, 15, 32, 16, 33, 17, 34, 18, 35, 19, 36, 20, 37, 19, 38, 20, 39, 40, 41 }, order { single, single, single, 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 21, 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, 39, 40, 41 }, conformers { { x { { 6, 10, 0 }, { 5866, 10, -3 }, { 5, 10, 0 }, { 5, 10, 0 }, { 4134, 10, -3 }, { 4134, 10, -3 }, { 5, 10, 0 }, { 5866, 10, -3 }, { 5, 10, 0 }, { 4, 10, 0 }, { 4134, 10, -3 }, { 35, 10, -1 }, { 5866, 10, -3 }, { 35, 10, -1 }, { 4134, 10, -3 }, { 25, 10, -1 }, { 5866, 10, -3 }, { 25, 10, -1 }, { 5, 10, 0 }, { 2, 10, 0 }, { 55369, 10, -4 }, { 35234, 10, -4 }, { 39219, 10, -4 }, { 39219, 10, -4 }, { 35234, 10, -4 }, { 6403, 10, -3 }, { 53985, 10, -4 }, { 46015, 10, -4 }, { 64766, 10, -4 }, { 60781, 10, -4 }, { 631, 10, -2 }, { 3597, 10, -3 }, { 381, 10, -2 }, { 6403, 10, -3 }, { 381, 10, -2 }, { 3597, 10, -3 }, { 219, 10, -2 }, { 6403, 10, -3 }, { 219, 10, -2 }, { 5, 10, 0 }, { 138, 10, -2 } }, y { { -0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { 866, 10, -3 }, { -15, 10, -1 }, { -866, 10, -3 }, { -25, 10, -1 }, { 866, 10, -3 }, { -25, 10, -1 }, { -866, 10, -3 }, { -3, 10, 0 }, { 0, 10, 0 }, { 69, 10, -2 }, { 16077, 10, -4 }, { 9174, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 119, 10, -2 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { -5369, 10, -4 }, { -119, 10, -2 }, { 1403, 10, -3 }, { -119, 10, -2 }, { -1403, 10, -3 }, { -281, 10, -2 }, { 1403, 10, -3 }, { -281, 10, -2 }, { -1403, 10, -3 }, { -362, 10, -2 }, { 0, 10, 0 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, aid2 { 4, 11, 13, 12, 14, 15, 16, 17, 18, 19, 20, 19, 20 } } } } } }, 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 { 274, 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 '00000371E07A20000000000000000000000000000000000000003C60 80000000000000014000001E00100800000C6CC19804300082C002008002204200000200002000 000888800808880A262280911184700024D00198980790C0E00E80000000000000000000000000 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(2-piperidyl)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-piperidinyl)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(piperidin-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(piperidin-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(piperidin-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(2-piperidyl)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/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-1 6)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XSWHNYGMWWVAIE-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 { 3, 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 "267.162314293" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCNC(C1)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 "C1CCNC(C1)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 "267.162314293" } }, count { heavy-atom 20, 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 } } }