PC-Compounds ::= { { id { id cid 12844826 }, 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 }, element { f, 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 12, 23, 19, 6, 7, 8, 13, 15, 22, 9, 36, 37, 10, 38, 39, 11, 40, 41, 12, 42, 43, 16, 44, 45, 17, 46, 47, 48, 49, 14, 19, 18, 20, 18, 24, 50, 51, 52, 53, 54, 55, 56, 21, 31, 32, 25, 26, 27, 57, 28, 29, 30, 58, 28, 59, 29, 60, 30, 61, 62, 63, 64, 33, 65, 34, 66, 35, 67, 35, 68 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 122835, 10, -4 }, { 53392, 10, -4 }, { 89891, 10, -4 }, { 46249, 10, -4 }, { 67537, 10, -4 }, { 52927, 10, -4 }, { 49355, 10, -4 }, { 36464, 10, -4 }, { 4982, 10, -3 }, { 42677, 10, -4 }, { 29785, 10, -4 }, { 56499, 10, -4 }, { 76999, 10, -4 }, { 82835, 10, -4 }, { 67537, 10, -4 }, { 45783, 10, -4 }, { 2, 10, 0 }, { 76999, 10, -4 }, { 80106, 10, -4 }, { 92835, 10, -4 }, { 73428, 10, -4 }, { 58877, 10, -4 }, { 60071, 10, -4 }, { 58877, 10, -4 }, { 76534, 10, -4 }, { 63642, 10, -4 }, { 50217, 10, -4 }, { 69856, 10, -4 }, { 56964, 10, -4 }, { 50217, 10, -4 }, { 97835, 10, -4 }, { 97835, 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 }, { 27472, 10, -4 }, { 35049, 10, -4 }, { 60324, 10, -4 }, { 61968, 10, -4 }, { 3989, 10, -3 }, { 4771, 10, -3 }, { 51677, 10, -4 }, { 21279, 10, -4 }, { 13933, 10, -4 }, { 18721, 10, -4 }, { 78925, 10, -4 }, { 58877, 10, -4 }, { 58877, 10, -4 }, { 82601, 10, -4 }, { 61716, 10, -4 }, { 44847, 10, -4 }, { 71782, 10, -4 }, { 50897, 10, -4 }, { 44847, 10, -4 }, { 94735, 10, -4 }, { 94735, 10, -4 }, { 110935, 10, -4 }, { 110935, 10, -4 } }, y { { 48837, 10, -4 }, { 1513, 10, -4 }, { 29222, 10, -4 }, { -32384, 10, -4 }, { 43837, 10, -4 }, { -24941, 10, -4 }, { -41889, 10, -4 }, { -30322, 10, -4 }, { -15436, 10, -4 }, { -49332, 10, -4 }, { -37765, 10, -4 }, { -7993, 10, -4 }, { 4079, 10, -3 }, { 48837, 10, -4 }, { 53837, 10, -4 }, { -58837, 10, -4 }, { -35702, 10, -4 }, { 56885, 10, -4 }, { 31285, 10, -4 }, { 48837, 10, -4 }, { 23842, 10, -4 }, { 38837, 10, -4 }, { 8956, 10, -4 }, { 58837, 10, -4 }, { 14336, 10, -4 }, { 25904, 10, -4 }, { 43837, 10, -4 }, { 6893, 10, -4 }, { 18461, 10, -4 }, { 53837, 10, -4 }, { 57498, 10, -4 }, { 40177, 10, -4 }, { 57498, 10, -4 }, { 40177, 10, -4 }, { 48837, 10, -4 }, { -2982, 10, -3 }, { -22021, 10, -4 }, { -46768, 10, -4 }, { -38969, 10, -4 }, { -24569, 10, -4 }, { -27045, 10, -4 }, { -10556, 10, -4 }, { -18356, 10, -4 }, { -44453, 10, -4 }, { -52252, 10, -4 }, { -43517, 10, -4 }, { -41041, 10, -4 }, { -12872, 10, -4 }, { -5072, 10, -4 }, { -60763, 10, -4 }, { -6473, 10, -3 }, { -56911, 10, -4 }, { -29636, 10, -4 }, { -34424, 10, -4 }, { -41769, 10, -4 }, { 62778, 10, -4 }, { 32637, 10, -4 }, { 65037, 10, -4 }, { 13058, 10, -4 }, { 31797, 10, -4 }, { 40737, 10, -4 }, { 1, 10, -1 }, { 19739, 10, -4 }, { 56937, 10, -4 }, { 62867, 10, -4 }, { 34808, 10, -4 }, { 62867, 10, -4 }, { 34808, 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 { 5, 5, 5, 13, 14, 15, 15, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 31, 32, 33, 34 }, aid2 { 13, 15, 22, 14, 18, 18, 24, 31, 32, 25, 26, 27, 28, 29, 30, 28, 29, 30, 33, 34, 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 { 624, 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 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 '00000371F07B31000000000000000000000000000001600000003C60 8000000000005801F400001F00000000000C0CE19E0E3EC6B30C1C00A803B47744008288203722 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]-[2-(4-fluorophenyl)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]-[2-(4-fluorophenyl)-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]-[2-(4-fluorophenyl)in dolizin-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]-[2-(4-fluorophenyl)in dolizin-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]-[2-(4-fluorophenyl)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]-[2-(4-fluorophenyl)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/C30H33FN2O2/c1-3-17-32(18-4-2)19-7-21-35-27-15-11 -24(12-16-27)30(34)29-28(23-9-13-25(31)14-10-23)22-26-8-5-6-20-33(26)29/h5-6,8 -16,20,22H,3-4,7,17-19,21H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QGMXLISEGVYWOP-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 { 81, 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 "472.25260646" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H33FN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.6" }, { 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)C4=CC=C( C=C4)F" }, { 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)C4=CC=C( C=C4)F" }, { 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 "472.25260646" } }, 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 } } }