PC-Compounds ::= { { id { id cid 288873 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 11, 45, 3, 4, 5, 9, 10, 25, 6, 26, 27, 7, 28, 29, 8, 30, 31, 8, 32, 33, 34, 35, 11, 12, 13, 14, 15, 17, 36, 18, 37, 19, 38, 16, 20, 17, 21, 39, 22, 40, 22, 41, 23, 42, 24, 43, 44, 24, 46, 47 }, order { single, 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, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 2, top 9, bottom 10, below 25, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 } }, y { { -5173, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { 19827, 10, -4 }, { 4827, 10, -4 }, { 24827, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { 9827, 10, -4 }, { -5173, 10, -4 }, { 4827, 10, -4 }, { 19827, 10, -4 }, { -10173, 10, -4 }, { -10173, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { 24827, 10, -4 }, { -20173, 10, -4 }, { -20173, 10, -4 }, { 448, 10, -3 }, { 25173, 10, -4 }, { -25173, 10, -4 }, { 9619, 10, -4 }, { 20035, 10, -4 }, { 11027, 10, -4 }, { 1875, 10, -3 }, { 25653, 10, -4 }, { 77, 10, -4 }, { 77, 10, -4 }, { 29576, 10, -4 }, { 29576, 10, -4 }, { 10903, 10, -4 }, { 4001, 10, -4 }, { 25653, 10, -4 }, { 1875, 10, -3 }, { 22927, 10, -4 }, { -7073, 10, -4 }, { -7073, 10, -4 }, { 31027, 10, -4 }, { -23273, 10, -4 }, { -23273, 10, -4 }, { -172, 10, -3 }, { 31373, 10, -4 }, { -31373, 10, -4 }, { -8273, 10, -4 }, { 6498, 10, -4 }, { 23156, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 18, 19, 20, 21, 23 }, aid2 { 10, 11, 12, 13, 14, 15, 17, 18, 19, 16, 20, 17, 21, 22, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 385, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A20000000000000000000000000000000000000003C60 C1000000000000C15400001E00000800000C2CC198043006C30002008002204200008200002020 000888000C0C8808262282911384700866C01188980790C0F00EC0000300001800008000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[phenyl(1-piperidyl)methyl]naphthalen-1-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[phenyl(1-piperidinyl)methyl]-1-naphthalenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[phenyl(piperidin-1-yl)methyl]naphthalen-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[phenyl(piperidin-1-yl)methyl]naphthalen-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[phenyl(piperidin-1-yl)methyl]naphthalen-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[phenyl(piperidino)methyl]-1-naphthol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H23NO/c24-22-19-12-6-5-9-17(19)13-14-20(22)21( 18-10-3-1-4-11-18)23-15-7-2-8-16-23/h1,3-6,9-14,21,24H,2,7-8,15-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BHQMZYFPNOMHJJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.177964357" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H23NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 235, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.177964357" } }, count { heavy-atom 24, 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 } } }