PC-Compounds ::= { { id { id cid 56849549 }, 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 }, element { o, 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, 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, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 23, 24, 29, 7, 8, 12, 24, 27, 29, 53, 54, 7, 8, 9, 10, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 13, 39, 40, 18, 19, 16, 41, 17, 42, 20, 43, 20, 44, 21, 45, 22, 46, 47, 23, 48, 23, 49, 25, 26, 50, 28, 51, 28, 52, 29 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 11, below 30, 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 }, conformers { { x { { 9296, 10, -3 }, { 127602, 10, -4 }, { 49659, 10, -4 }, { 110281, 10, -4 }, { 136262, 10, -4 }, { 37412, 10, -4 }, { 4, 10, 0 }, { 47071, 10, -4 }, { 34824, 10, -4 }, { 27753, 10, -4 }, { 35, 10, -1 }, { 5832, 10, -3 }, { 6698, 10, -3 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 6698, 10, -3 }, { 7564, 10, -3 }, { 25, 10, -1 }, { 7564, 10, -3 }, { 843, 10, -2 }, { 843, 10, -2 }, { 101621, 10, -4 }, { 101621, 10, -4 }, { 110281, 10, -4 }, { 118941, 10, -4 }, { 118941, 10, -4 }, { 127602, 10, -4 }, { 43774, 10, -4 }, { 45466, 10, -4 }, { 5306, 10, -3 }, { 28835, 10, -4 }, { 33219, 10, -4 }, { 40812, 10, -4 }, { 29357, 10, -4 }, { 21764, 10, -4 }, { 26148, 10, -4 }, { 62305, 10, -4 }, { 54334, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 6161, 10, -3 }, { 7564, 10, -3 }, { 219, 10, -2 }, { 7564, 10, -3 }, { 8967, 10, -3 }, { 96251, 10, -4 }, { 110281, 10, -4 }, { 124311, 10, -4 }, { 141631, 10, -4 }, { 136262, 10, -4 } }, y { { -20919, 10, -4 }, { 9081, 10, -4 }, { -5919, 10, -4 }, { -20919, 10, -4 }, { -5919, 10, -4 }, { -1299, 10, -3 }, { -3331, 10, -4 }, { -15579, 10, -4 }, { -2265, 10, -3 }, { -10402, 10, -4 }, { 5329, 10, -4 }, { -919, 10, -4 }, { -5919, 10, -4 }, { 5329, 10, -4 }, { 13989, 10, -4 }, { 13989, 10, -4 }, { 2265, 10, -3 }, { -15919, 10, -4 }, { -919, 10, -4 }, { 2265, 10, -3 }, { -20919, 10, -4 }, { -5919, 10, -4 }, { -15919, 10, -4 }, { -15919, 10, -4 }, { -5919, 10, -4 }, { -919, 10, -4 }, { -15919, 10, -4 }, { -5919, 10, -4 }, { -919, 10, -4 }, { 1588, 10, -4 }, { -21567, 10, -4 }, { -17183, 10, -4 }, { -21045, 10, -4 }, { -28638, 10, -4 }, { -24254, 10, -4 }, { -4413, 10, -4 }, { -8798, 10, -4 }, { -16391, 10, -4 }, { 383, 10, -3 }, { 383, 10, -3 }, { -4, 10, -3 }, { 13989, 10, -4 }, { 13989, 10, -4 }, { 28019, 10, -4 }, { -19019, 10, -4 }, { 5281, 10, -4 }, { 28019, 10, -4 }, { -27119, 10, -4 }, { -2819, 10, -4 }, { -2819, 10, -4 }, { 5281, 10, -4 }, { -19019, 10, -4 }, { -2819, 10, -4 }, { -12119, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 11, 11, 13, 13, 14, 15, 16, 17, 18, 19, 21, 22, 24, 25, 26, 27 }, aid2 { 24, 27, 11, 14, 15, 18, 19, 16, 17, 20, 20, 21, 22, 23, 23, 25, 26, 28, 28 } } } } } }, 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 { 552, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 '00000371E07B30000000000000000000000000005800000000003C60 8000000000000001D000001E00100000000E2CC19A043E8693481400A802317754008288203522 2008D8213E6CD80C26FAC4F59B8E39A8E4C011C8E9C798D5C20F20000000000000004000000000 000000000000000000'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 "6-[4-[(3,3-dimethyl-2-phenyl-azetidin-1-yl)methyl]phenoxy] pyridine-3-carboxamide" }, { 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 "6-[4-[(3,3-dimethyl-2-phenyl-1-azetidinyl)methyl]phenoxy]- 3-pyridinecarboxamide" }, { 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 "6-[4-[(3,3-dimethyl-2-phenylazetidin-1-yl)methyl]phenoxy]p yridine-3-carboxamide" }, { 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 "6-[4-[(3,3-dimethyl-2-phenylazetidin-1-yl)methyl]phenoxy]p yridine-3-carboxamide" }, { 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 "6-[4-[(3,3-dimethyl-2-phenyl-azetidin-1-yl)methyl]phenoxy] pyridine-3-carboxamide" }, { 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 "6-[4-[(3,3-dimethyl-2-phenyl-azetidin-1-yl)methyl]phenoxy] nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N3O2/c1-24(2)16-27(22(24)18-6-4-3-5-7-18)15 -17-8-11-20(12-9-17)29-21-13-10-19(14-26-21)23(25)28/h3-14,22H,15-16H2,1-2H3,( H2,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SANDEZFLUQQASO-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 { 39, 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 "387.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CN(C1C2=CC=CC=C2)CC3=CC=C(C=C3)OC4=NC=C(C=C4)C(=O)N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CN(C1C2=CC=CC=C2)CC3=CC=C(C=C3)OC4=NC=C(C=C4)C(=O)N)C" }, { 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 { 684, 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 "387.19467705" } }, count { heavy-atom 29, 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 } } }