PC-Compounds ::= { { id { id cid 21950 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, n, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 20, 12, 8, 9, 11, 16, 22, 49, 6, 7, 10, 12, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 14, 15, 13, 36, 37, 16, 38, 39, 17, 40, 18, 41, 42, 43, 19, 44, 19, 45, 46, 21, 47, 48, 50, 51, 52, 23, 24, 25, 53, 26, 54, 27, 55, 27, 56, 57 }, order { single, single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 35, 10, -1 }, { 46736, 10, -4 }, { 5, 10, 0 }, { 3268, 10, -3 }, { 5, 10, 0 }, { 5866, 10, -3 }, { 4134, 10, -3 }, { 5866, 10, -3 }, { 4134, 10, -3 }, { 5766, 10, -3 }, { 5, 10, 0 }, { 45, 10, -1 }, { 4134, 10, -3 }, { 55924, 10, -4 }, { 67057, 10, -4 }, { 4134, 10, -3 }, { 63584, 10, -4 }, { 74718, 10, -4 }, { 72981, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 3268, 10, -3 }, { 4134, 10, -3 }, { 24019, 10, -4 }, { 4134, 10, -3 }, { 24019, 10, -4 }, { 3268, 10, -3 }, { 64766, 10, -4 }, { 60781, 10, -4 }, { 39219, 10, -4 }, { 35234, 10, -4 }, { 60781, 10, -4 }, { 64766, 10, -4 }, { 35234, 10, -4 }, { 39219, 10, -4 }, { 5212, 10, -3 }, { 56106, 10, -4 }, { 39219, 10, -4 }, { 35234, 10, -4 }, { 50098, 10, -4 }, { 68134, 10, -4 }, { 4346, 10, -3 }, { 47446, 10, -4 }, { 62508, 10, -4 }, { 80544, 10, -4 }, { 77731, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 2731, 10, -3 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 46709, 10, -4 }, { 1865, 10, -3 }, { 46709, 10, -4 }, { 1865, 10, -3 }, { 3268, 10, -3 } }, y { { 37308, 10, -4 }, { 47156, 10, -4 }, { 8648, 10, -4 }, { -21352, 10, -4 }, { 28648, 10, -4 }, { 23648, 10, -4 }, { 23648, 10, -4 }, { 13648, 10, -4 }, { 13648, 10, -4 }, { 35076, 10, -4 }, { -1352, 10, -4 }, { 37308, 10, -4 }, { -6352, 10, -4 }, { 44924, 10, -4 }, { 31656, 10, -4 }, { -16352, 10, -4 }, { 51352, 10, -4 }, { 38084, 10, -4 }, { 47932, 10, -4 }, { 45969, 10, -4 }, { 45969, 10, -4 }, { -31352, 10, -4 }, { -36352, 10, -4 }, { -36352, 10, -4 }, { -46352, 10, -4 }, { -46352, 10, -4 }, { -51352, 10, -4 }, { 22572, 10, -4 }, { 29474, 10, -4 }, { 29474, 10, -4 }, { 22572, 10, -4 }, { 7822, 10, -4 }, { 14725, 10, -4 }, { 14725, 10, -4 }, { 7822, 10, -4 }, { -7178, 10, -4 }, { -275, 10, -4 }, { -526, 10, -4 }, { -7429, 10, -4 }, { 47045, 10, -4 }, { 2555, 10, -3 }, { -22178, 10, -4 }, { -15275, 10, -4 }, { 57458, 10, -4 }, { 35963, 10, -4 }, { 51917, 10, -4 }, { 48089, 10, -4 }, { 52074, 10, -4 }, { -18252, 10, -4 }, { 52169, 10, -4 }, { 45969, 10, -4 }, { 39769, 10, -4 }, { -33252, 10, -4 }, { -33252, 10, -4 }, { -49452, 10, -4 }, { -49452, 10, -4 }, { -57552, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 14, 15, 17, 18, 22, 22, 23, 24, 25, 26 }, aid2 { 14, 15, 17, 18, 19, 19, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 434, 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 4 }, { 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 9 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000014000001E00100000000E08E1980632C883C00400880224D248008200002102 00088881086488082032C0D59186200864D001C8C807BCC8E08F80000000000000000000000000 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 "ethyl 1-(3-anilinopropyl)-4-phenyl-piperidine-4-carboxylate" }, { 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-(3-anilinopropyl)-4-phenyl-4-piperidinecarboxylic acid ethyl ester" }, { 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 "ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate" }, { 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 "ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate" }, { 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 "ethyl 4-phenyl-1-(3-phenylazanylpropyl)piperidine-4-carboxylate" }, { 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-(3-anilinopropyl)-4-phenyl-isonipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14- 18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PXXKIYPSXYFATG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 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 "366.230728204" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H30N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CCCNC2=CC=CC=C2)C3=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 "CCOC(=O)C1(CCN(CC1)CCCNC2=CC=CC=C2)C3=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 { 416, 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 "366.230728204" } }, count { heavy-atom 27, 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 } } }