PC-Compounds ::= { { id { id cid 16734834 }, 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, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 32, 22, 33, 18, 6, 12, 13, 9, 14, 25, 7, 34, 35, 10, 36, 37, 9, 11, 16, 18, 17, 38, 39, 15, 40, 41, 21, 42, 43, 22, 44, 45, 16, 26, 20, 46, 47, 48, 23, 24, 19, 27, 28, 31, 49, 50, 51, 52, 53, 54, 27, 55, 28, 56, 29, 57, 30, 58, 59, 60, 30, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 { { 94778, 10, -4 }, { 127705, 10, -4 }, { 43211, 10, -4 }, { 105028, 10, -4 }, { 3732, 10, -3 }, { 101921, 10, -4 }, { 92136, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 8903, 10, -3 }, { 62619, 10, -4 }, { 98349, 10, -4 }, { 114813, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 79244, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 77619, 10, -4 }, { 101456, 10, -4 }, { 11792, 10, -3 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 97884, 10, -4 }, { 130811, 10, -4 }, { 108059, 10, -4 }, { 102127, 10, -4 }, { 85998, 10, -4 }, { 9193, 10, -3 }, { 95168, 10, -4 }, { 89235, 10, -4 }, { 61542, 10, -4 }, { 68445, 10, -4 }, { 94524, 10, -4 }, { 9288, 10, -3 }, { 120951, 10, -4 }, { 115019, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 48709, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 105282, 10, -4 }, { 106925, 10, -4 }, { 111781, 10, -4 }, { 117714, 10, -4 }, { 80279, 10, -4 }, { 74492, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 64427, 10, -4 }, { 5864, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 87988, 10, -4 }, { 85719, 10, -4 }, { 77249, 10, -4 }, { 91991, 10, -4 }, { 9981, 10, -3 }, { 103777, 10, -4 }, { 124918, 10, -4 }, { 132737, 10, -4 }, { 136704, 10, -4 } }, y { { -3954, 10, -3 }, { -28778, 10, -4 }, { 6729, 10, -4 }, { -15149, 10, -4 }, { 26725, 10, -4 }, { -5644, 10, -4 }, { -3582, 10, -4 }, { 31725, 10, -4 }, { 23678, 10, -4 }, { 5924, 10, -4 }, { 31725, 10, -4 }, { -22592, 10, -4 }, { -17211, 10, -4 }, { 36725, 10, -4 }, { 40385, 10, -4 }, { 39772, 10, -4 }, { 7986, 10, -4 }, { 14172, 10, -4 }, { 1211, 10, -3 }, { 40385, 10, -4 }, { -32097, 10, -4 }, { -26716, 10, -4 }, { 17491, 10, -4 }, { 543, 10, -4 }, { 21725, 10, -4 }, { 41725, 10, -4 }, { 19553, 10, -4 }, { 2605, 10, -4 }, { 26725, 10, -4 }, { 36725, 10, -4 }, { 49045, 10, -4 }, { -49045, 10, -4 }, { -38284, 10, -4 }, { -477, 10, -3 }, { 553, 10, -4 }, { -4455, 10, -4 }, { -9778, 10, -4 }, { 6797, 10, -4 }, { 1212, 10, -3 }, { 25619, 10, -4 }, { 29604, 10, -4 }, { -17713, 10, -4 }, { -25512, 10, -4 }, { -16338, 10, -4 }, { -11015, 10, -4 }, { 46491, 10, -4 }, { 42506, 10, -4 }, { 45666, 10, -4 }, { 34279, 10, -4 }, { 38265, 10, -4 }, { -36976, 10, -4 }, { -29177, 10, -4 }, { -2759, 10, -3 }, { -32913, 10, -4 }, { 22106, 10, -4 }, { -535, 10, -3 }, { 15525, 10, -4 }, { 47925, 10, -4 }, { 25446, 10, -4 }, { -201, 10, -3 }, { 23625, 10, -4 }, { 39825, 10, -4 }, { 45945, 10, -4 }, { 54415, 10, -4 }, { 52145, 10, -4 }, { -50972, 10, -4 }, { -54939, 10, -4 }, { -47119, 10, -4 }, { -4021, 10, -3 }, { -44177, 10, -4 }, { -36358, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 8, 8, 14, 14, 17, 17, 19, 19, 23, 24, 25, 26, 29 }, aid2 { 9, 14, 25, 9, 16, 16, 26, 23, 24, 27, 28, 27, 28, 29, 30, 30 } } } } } }, 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 { 541, 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 15 }, { 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 '00000371F07B30000000000000000000000000000001600000003C40 0000000000005801F000001E00000000000C0CE19E063EC0B30C1C00A803B47744008280203702 2008D821B864D80A20F2C095B1852108608000D8C9871889C09E40000000000000008000000000 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-[bis(2-methoxyethyl)amino]propyl]phenyl]-(2-butylind olizin-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-[bis(2-methoxyethyl)amino]propyl]phenyl]-(2-butyl-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-[bis(2-methoxyethyl)amino]propyl]phenyl]-(2-butylind 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-[bis(2-methoxyethyl)amino]propyl]phenyl]-(2-butylind 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-[bis(2-methoxyethyl)amino]propyl]phenyl]-(2-butylind olizin-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-[bis(2-methoxyethyl)amino]propyl]phenyl]-(2-butylind olizin-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/C28H38N2O3/c1-4-5-10-25-22-26-11-6-7-17-30(26)27( 25)28(31)24-14-12-23(13-15-24)9-8-16-29(18-20-32-2)19-21-33-3/h6-7,11-15,17,22 H,4-5,8-10,16,18-21H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HPXMWFNXWDYRIX-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 { 64, 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 "450.28824308" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H38N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=C(N2C=CC=CC2=C1)C(=O)C3=CC=C(C=C3)CCCN(CCOC)CCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=C(N2C=CC=CC2=C1)C(=O)C3=CC=C(C=C3)CCCN(CCOC)CCOC" }, { 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 { 432, 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 "450.28824308" } }, count { heavy-atom 33, 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 } } }