PC-Compounds ::= { { id { id cid 13457797 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 15, 26, 17, 5, 6, 7, 10, 12, 18, 8, 36, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 10, 11, 16, 17, 12, 20, 19, 21, 44, 45, 22, 46, 47, 48, 49, 27, 28, 23, 24, 50, 25, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 29, 30, 25, 61, 62, 31, 32, 33, 63, 34, 64, 31, 65, 32, 66, 67, 68, 35, 69, 35, 70, 71 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 53392, 10, -4 }, { 89891, 10, -4 }, { 46249, 10, -4 }, { 67537, 10, -4 }, { 52927, 10, -4 }, { 49355, 10, -4 }, { 36464, 10, -4 }, { 4982, 10, -3 }, { 82835, 10, -4 }, { 76999, 10, -4 }, { 76999, 10, -4 }, { 67537, 10, -4 }, { 42677, 10, -4 }, { 29785, 10, -4 }, { 56499, 10, -4 }, { 92835, 10, -4 }, { 80106, 10, -4 }, { 58877, 10, -4 }, { 58877, 10, -4 }, { 80106, 10, -4 }, { 45783, 10, -4 }, { 2, 10, 0 }, { 73428, 10, -4 }, { 50217, 10, -4 }, { 50217, 10, -4 }, { 60071, 10, -4 }, { 97835, 10, -4 }, { 97835, 10, -4 }, { 76534, 10, -4 }, { 63642, 10, -4 }, { 69856, 10, -4 }, { 56964, 10, -4 }, { 107835, 10, -4 }, { 107835, 10, -4 }, { 112835, 10, -4 }, { 56752, 10, -4 }, { 58396, 10, -4 }, { 53181, 10, -4 }, { 54824, 10, -4 }, { 38776, 10, -4 }, { 312, 10, -2 }, { 45995, 10, -4 }, { 44351, 10, -4 }, { 38851, 10, -4 }, { 37208, 10, -4 }, { 27473, 10, -4 }, { 35049, 10, -4 }, { 60324, 10, -4 }, { 61968, 10, -4 }, { 58877, 10, -4 }, { 58877, 10, -4 }, { 85999, 10, -4 }, { 82032, 10, -4 }, { 74213, 10, -4 }, { 3989, 10, -3 }, { 4771, 10, -3 }, { 51677, 10, -4 }, { 21279, 10, -4 }, { 13933, 10, -4 }, { 18721, 10, -4 }, { 44847, 10, -4 }, { 44847, 10, -4 }, { 94735, 10, -4 }, { 94735, 10, -4 }, { 82601, 10, -4 }, { 61716, 10, -4 }, { 71782, 10, -4 }, { 50897, 10, -4 }, { 110935, 10, -4 }, { 110935, 10, -4 }, { 119035, 10, -4 } }, y { { -2264, 10, -4 }, { 25446, 10, -4 }, { -3616, 10, -3 }, { 40061, 10, -4 }, { -28717, 10, -4 }, { -45665, 10, -4 }, { -34098, 10, -4 }, { -19212, 10, -4 }, { 45061, 10, -4 }, { 37014, 10, -4 }, { 53108, 10, -4 }, { 50061, 10, -4 }, { -53108, 10, -4 }, { -41541, 10, -4 }, { -11769, 10, -4 }, { 45061, 10, -4 }, { 27508, 10, -4 }, { 35061, 10, -4 }, { 55061, 10, -4 }, { 62614, 10, -4 }, { -62614, 10, -4 }, { -39479, 10, -4 }, { 20065, 10, -4 }, { 40061, 10, -4 }, { 50061, 10, -4 }, { 5179, 10, -4 }, { 36401, 10, -4 }, { 53721, 10, -4 }, { 1056, 10, -3 }, { 22128, 10, -4 }, { 3117, 10, -4 }, { 14685, 10, -4 }, { 36401, 10, -4 }, { 53721, 10, -4 }, { 45061, 10, -4 }, { -33596, 10, -4 }, { -25797, 10, -4 }, { -50544, 10, -4 }, { -42745, 10, -4 }, { -28345, 10, -4 }, { -30822, 10, -4 }, { -14333, 10, -4 }, { -22132, 10, -4 }, { -48229, 10, -4 }, { -56028, 10, -4 }, { -47293, 10, -4 }, { -44817, 10, -4 }, { -16648, 10, -4 }, { -8849, 10, -4 }, { 28861, 10, -4 }, { 61261, 10, -4 }, { 60687, 10, -4 }, { 68507, 10, -4 }, { 6454, 10, -3 }, { -6454, 10, -3 }, { -68507, 10, -4 }, { -60687, 10, -4 }, { -33412, 10, -4 }, { -382, 10, -2 }, { -45545, 10, -4 }, { 36961, 10, -4 }, { 53161, 10, -4 }, { 31031, 10, -4 }, { 59091, 10, -4 }, { 9282, 10, -4 }, { 28021, 10, -4 }, { -2776, 10, -4 }, { 15963, 10, -4 }, { 31031, 10, -4 }, { 59091, 10, -4 }, { 45061, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 9, 9, 11, 12, 16, 16, 18, 19, 23, 23, 24, 26, 26, 27, 28, 29, 30, 33, 34 }, aid2 { 10, 12, 18, 10, 11, 12, 19, 27, 28, 24, 25, 29, 30, 25, 31, 32, 33, 34, 31, 32, 35, 35 } } } } } }, 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 { 62, 10, 1 } }, { 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 12 }, { 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 '00000371F07B30000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B47744008288203722 2008D821BE6CD80C26F2C4B5BB863928E6C011C8E98798CDE0DEA0000000000000004000000000 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 "[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenyl-in dolizin-3-yl)methanone" }, { 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 "[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenyl-3- indolizinyl)methanone" }, { 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 "[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenylind olizin-3-yl)methanone" }, { 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 "[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenylind olizin-3-yl)methanone" }, { 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 "[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenyl-in dolizin-3-yl)methanone" }, { 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 "[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenyl-in dolizin-3-yl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C31H36N2O2/c1-4-19-32(20-5-2)21-11-23-35-27-17-15 -26(16-18-27)31(34)30-29(25-12-7-6-8-13-25)24(3)28-14-9-10-22-33(28)30/h6-10,1 2-18,22H,4-5,11,19-21,23H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SPAGYVYUOGRPRH-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 { 83, 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 "468.277678395" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H36N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCN(CCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)C)C4=CC =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCN(CCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)C)C4=CC =CC=C4" }, { 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 { 34, 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 "468.277678395" } }, count { heavy-atom 35, 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 } } }