PC-Compounds ::= { { id { id cid 70303812 }, 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, 58, 59, 60, 61, 62 }, element { o, n, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 7, 14, 40, 13, 49, 50, 27, 30, 6, 8, 9, 32, 7, 33, 34, 10, 35, 10, 36, 37, 11, 12, 13, 38, 39, 15, 17, 16, 18, 19, 41, 42, 20, 43, 21, 44, 22, 45, 23, 46, 24, 47, 48, 25, 51, 26, 52, 25, 53, 26, 54, 27, 55, 56, 57, 58, 28, 29, 59, 31, 60, 31, 61, 62 }, order { double, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 32, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 10, below 35, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 2903, 10, -3 }, { 54908, 10, -4 }, { 25369, 10, -4 }, { 68474, 10, -4 }, { 4403, 10, -3 }, { 5212, 10, -3 }, { 4903, 10, -3 }, { 35939, 10, -4 }, { 4403, 10, -3 }, { 3903, 10, -3 }, { 4403, 10, -3 }, { 5403, 10, -3 }, { 3403, 10, -3 }, { 5084, 10, -3 }, { 5269, 10, -3 }, { 5903, 10, -3 }, { 35369, 10, -4 }, { 5903, 10, -3 }, { 56718, 10, -4 }, { 5269, 10, -3 }, { 6903, 10, -3 }, { 35369, 10, -4 }, { 6903, 10, -3 }, { 52651, 10, -4 }, { 4403, 10, -3 }, { 7403, 10, -3 }, { 58528, 10, -4 }, { 54461, 10, -4 }, { 60339, 10, -4 }, { 74352, 10, -4 }, { 70284, 10, -4 }, { 49554, 10, -4 }, { 5522, 10, -3 }, { 57784, 10, -4 }, { 55153, 10, -4 }, { 30276, 10, -4 }, { 32839, 10, -4 }, { 39678, 10, -4 }, { 32965, 10, -4 }, { 61074, 10, -4 }, { 46533, 10, -4 }, { 457, 10, -2 }, { 58059, 10, -4 }, { 5593, 10, -3 }, { 3, 10, 0 }, { 5593, 10, -3 }, { 61025, 10, -4 }, { 61858, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 58059, 10, -4 }, { 7213, 10, -3 }, { 3, 10, 0 }, { 7213, 10, -3 }, { 48344, 10, -4 }, { 47511, 10, -4 }, { 4403, 10, -3 }, { 8023, 10, -3 }, { 48295, 10, -4 }, { 57817, 10, -4 }, { 80518, 10, -4 }, { 73928, 10, -4 } }, y { { -36238, 10, -4 }, { 5901, 10, -4 }, { -22578, 10, -4 }, { 39307, 10, -4 }, { -17578, 10, -4 }, { -117, 10, -2 }, { -2189, 10, -4 }, { -117, 10, -2 }, { -27578, 10, -4 }, { -2189, 10, -4 }, { -37578, 10, -4 }, { -27578, 10, -4 }, { -27578, 10, -4 }, { 15036, 10, -4 }, { -42578, 10, -4 }, { -18918, 10, -4 }, { -42578, 10, -4 }, { -36238, 10, -4 }, { 23126, 10, -4 }, { -52578, 10, -4 }, { -18918, 10, -4 }, { -52578, 10, -4 }, { -36238, 10, -4 }, { 32262, 10, -4 }, { -57578, 10, -4 }, { -27578, 10, -4 }, { 40352, 10, -4 }, { 49488, 10, -4 }, { 57578, 10, -4 }, { 47397, 10, -4 }, { 56532, 10, -4 }, { -20392, 10, -4 }, { -17069, 10, -4 }, { -9178, 10, -4 }, { -3159, 10, -4 }, { -9178, 10, -4 }, { -17069, 10, -4 }, { 3977, 10, -4 }, { -9, 10, -2 }, { 5253, 10, -4 }, { 19496, 10, -4 }, { 11569, 10, -4 }, { -39478, 10, -4 }, { -13548, 10, -4 }, { -39478, 10, -4 }, { -41607, 10, -4 }, { 18667, 10, -4 }, { 26594, 10, -4 }, { -25678, 10, -4 }, { -16378, 10, -4 }, { -55678, 10, -4 }, { -13548, 10, -4 }, { -55678, 10, -4 }, { -41607, 10, -4 }, { 36722, 10, -4 }, { 28795, 10, -4 }, { -63778, 10, -4 }, { -27578, 10, -4 }, { 50136, 10, -4 }, { 63242, 10, -4 }, { 46749, 10, -4 }, { 61548, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 7, 11, 11, 12, 12, 15, 16, 17, 18, 20, 21, 22, 23, 27, 28, 29, 30 }, aid2 { 27, 30, 9, 2, 15, 17, 16, 18, 20, 21, 22, 23, 25, 26, 25, 26, 28, 29, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 535, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B20000000000000000000000000000001800000003C60 8000000000000001D000001E00100000000F28C19E043C8092C81000A803357754008280203102 2008D8A13864980820F2C09591842008609000C8C8071889C09F80000000000000000000000000 000000200000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2-diphenyl-2-[3-[3-(2-pyridyl)propylamino]cyclopentyl]ac etamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2-diphenyl-2-[3-[3-(2-pyridinyl)propylamino]cyclopentyl] acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2-diphenyl-2-[3-(3-pyridin-2-ylpropylamino)cyclopentyl]a cetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2-diphenyl-2-[3-(3-pyridin-2-ylpropylamino)cyclopentyl]a cetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2-diphenyl-2-[3-(3-pyridin-2-ylpropylamino)cyclopentyl]e thanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2-diphenyl-2-[3-[3-(2-pyridyl)propylamino]cyclopentyl]ac etamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H31N3O/c28-26(31)27(21-10-3-1-4-11-21,22-12-5- 2-6-13-22)23-16-17-25(20-23)30-19-9-15-24-14-7-8-18-29-24/h1-8,10-14,18,23,25, 30H,9,15-17,19-20H2,(H2,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SREKYPCNRSQSAE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "413.246712621" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H31N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)NCCCC4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)NCCCC4=CC=CC=N4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.246712621" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }