PC-Compounds ::= { { id { id cid 6468 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 2, 7, 8, 3, 4, 10, 5, 19, 20, 6, 21, 22, 9, 23, 24, 9, 25, 26, 11, 27, 28, 12, 29, 30, 31, 32, 14, 15, 13, 33, 34, 13, 35, 36, 37, 38, 16, 39, 17, 40, 18, 41, 18, 42, 43 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 53191, 10, -4 }, { 48191, 10, -4 }, { 3953, 10, -3 }, { 56851, 10, -4 }, { 3953, 10, -3 }, { 56851, 10, -4 }, { 63191, 10, -4 }, { 48191, 10, -4 }, { 48191, 10, -4 }, { 38794, 10, -4 }, { 68191, 10, -4 }, { 53191, 10, -4 }, { 63191, 10, -4 }, { 37057, 10, -4 }, { 31133, 10, -4 }, { 2766, 10, -3 }, { 21736, 10, -4 }, { 2, 10, 0 }, { 3741, 10, -3 }, { 33425, 10, -4 }, { 62957, 10, -4 }, { 58972, 10, -4 }, { 33425, 10, -4 }, { 3741, 10, -3 }, { 58972, 10, -4 }, { 62957, 10, -4 }, { 62114, 10, -4 }, { 69017, 10, -4 }, { 43441, 10, -4 }, { 43441, 10, -4 }, { 44206, 10, -4 }, { 52176, 10, -4 }, { 7294, 10, -3 }, { 7294, 10, -3 }, { 54267, 10, -4 }, { 47365, 10, -4 }, { 69017, 10, -4 }, { 62114, 10, -4 }, { 41807, 10, -4 }, { 3221, 10, -3 }, { 26584, 10, -4 }, { 16987, 10, -4 }, { 14174, 10, -4 } }, y { { 567, 10, -3 }, { -299, 10, -3 }, { -799, 10, -3 }, { -799, 10, -3 }, { -1799, 10, -3 }, { -1799, 10, -3 }, { 567, 10, -3 }, { 1433, 10, -3 }, { -2299, 10, -3 }, { 43, 10, -3 }, { 1433, 10, -3 }, { 2299, 10, -3 }, { 2299, 10, -3 }, { 10278, 10, -4 }, { -5998, 10, -4 }, { 13698, 10, -4 }, { -2578, 10, -4 }, { 727, 10, -3 }, { -2164, 10, -4 }, { -9067, 10, -4 }, { -9067, 10, -4 }, { -2164, 10, -4 }, { -16914, 10, -4 }, { -23816, 10, -4 }, { -23816, 10, -4 }, { -16914, 10, -4 }, { -436, 10, -4 }, { 3549, 10, -4 }, { 18315, 10, -4 }, { 10345, 10, -4 }, { -2774, 10, -3 }, { -2774, 10, -3 }, { 10345, 10, -4 }, { 18315, 10, -4 }, { 29096, 10, -4 }, { 25111, 10, -4 }, { 25111, 10, -4 }, { 29096, 10, -4 }, { 14263, 10, -4 }, { -12104, 10, -4 }, { 19804, 10, -4 }, { -6563, 10, -4 }, { 9391, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 242, 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 0 }, { 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 2 }, { 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 '00000371E07A00000000000000000000000000000000000000003C60 80000000000000010000001C00000000000C88C118043000830000008002204200008200002000 000888000804880820228091118420086080008888071080C00E80000000000000000000000000 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 "1-(1-phenylcyclohexyl)piperidine" }, { 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 "1-(1-phenylcyclohexyl)piperidine" }, { 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 "1-(1-phenylcyclohexyl)piperidine" }, { 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 "1-(1-phenylcyclohexyl)piperidine" }, { 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 "1-(1-phenylcyclohexyl)piperidine" }, { 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 "1-(1-phenylcyclohexyl)piperidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14 -8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JTJMJGYZQZDUJJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "243.198699802" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H25N" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "243.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3" }, { 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 { 32, 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 "243.198699802" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }