PC-Compounds ::= { { id { id cid 14584 }, 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 }, element { n, 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, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 10, 27, 4, 6, 7, 17, 5, 6, 8, 18, 5, 9, 19, 20, 21, 22, 8, 23, 24, 25, 26, 11, 12, 13, 28, 29, 14, 30, 15, 31, 32, 33, 34, 16, 35, 16, 36, 37 }, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 4, top 6, bottom 7, below 17, parity any, type tetrahedral }, tetrahedral { center 3, above 5, top 6, bottom 8, below 18, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 5, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 3, bottom 4, 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 }, conformers { { x { { 29935, 10, -4 }, { 56145, 10, -4 }, { 58733, 10, -4 }, { 42418, 10, -4 }, { 38998, 10, -4 }, { 51367, 10, -4 }, { 70134, 10, -4 }, { 72722, 10, -4 }, { 38192, 10, -4 }, { 29063, 10, -4 }, { 43928, 10, -4 }, { 2823, 10, -3 }, { 2, 10, 0 }, { 39701, 10, -4 }, { 24004, 10, -4 }, { 29739, 10, -4 }, { 56326, 10, -4 }, { 58593, 10, -4 }, { 46738, 10, -4 }, { 39409, 10, -4 }, { 54545, 10, -4 }, { 45236, 10, -4 }, { 68185, 10, -4 }, { 76074, 10, -4 }, { 78662, 10, -4 }, { 74672, 10, -4 }, { 24856, 10, -4 }, { 3524, 10, -3 }, { 30668, 10, -4 }, { 50104, 10, -4 }, { 24674, 10, -4 }, { 2262, 10, -3 }, { 14381, 10, -4 }, { 1738, 10, -3 }, { 43258, 10, -4 }, { 17827, 10, -4 }, { 27119, 10, -4 } }, y { { 13312, 10, -4 }, { 5609, 10, -4 }, { 15268, 10, -4 }, { -311, 10, -4 }, { 9086, 10, -4 }, { 25095, 10, -4 }, { 521, 10, -4 }, { 1018, 10, -3 }, { -9374, 10, -4 }, { 23274, 10, -4 }, { -17566, 10, -4 }, { -10246, 10, -4 }, { 275, 10, -2 }, { -26629, 10, -4 }, { -19309, 10, -4 }, { -275, 10, -2 }, { -588, 10, -4 }, { 907, 10, -3 }, { -4758, 10, -4 }, { 15272, 10, -4 }, { 30418, 10, -4 }, { 26014, 10, -4 }, { -5365, 10, -4 }, { -1257, 10, -4 }, { 8403, 10, -4 }, { 16066, 10, -4 }, { 9756, 10, -4 }, { 22734, 10, -4 }, { 29263, 10, -4 }, { -17025, 10, -4 }, { -5167, 10, -4 }, { 33119, 10, -4 }, { 3012, 10, -3 }, { 21881, 10, -4 }, { -31707, 10, -4 }, { -19849, 10, -4 }, { -33119, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 3, 4, 5, 9, 9, 11, 12, 14, 15 }, aid2 { 7, 8, 9, 1, 11, 12, 14, 15, 16, 16 } } } } } }, 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 { 232, 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 1 }, { 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 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 '00000371E07200000000000000000000000000000001830000003060 00000000000000010000001C00100000000D28C11804320082C000008002204200000200002000 000888800800880820228091118420002090008888071080C00E80000000000000000000048000 240001200009000000'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 "N-ethyl-3-phenyl-norbornan-2-amine" }, { 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 "N-ethyl-3-phenyl-2-bicyclo[2.2.1]heptanamine" }, { 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 "N-ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine" }, { 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 "N-ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine" }, { 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 "N-ethyl-3-phenyl-bicyclo[2.2.1]heptan-2-amine" }, { 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 "ethyl-(3-phenylnorbornan-2-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3 -5-7-11/h3-7,12-16H,2,8-10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IKFBPFGUINLYQI-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 { 33, 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 "215.167399674" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H21N" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "215.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCNC1C2CCC(C2)C1C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCNC1C2CCC(C2)C1C3=CC=CC=C3" }, { 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 { 12, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "215.167399674" } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }