PC-Compounds ::= { { id { id cid 6918831 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 21, 4, 7, 12, 21, 56, 57, 5, 29, 30, 6, 31, 32, 8, 33, 34, 9, 15, 11, 35, 36, 10, 14, 12, 16, 13, 37, 38, 39, 18, 40, 41, 17, 42, 19, 43, 21, 44, 45, 19, 20, 22, 46, 47, 48, 23, 24, 49, 50, 51, 25, 52, 26, 53, 27, 28, 27, 54, 55, 58, 59, 60 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 92334, 10, -4 }, { 72764, 10, -4 }, { 88762, 10, -4 }, { 7587, 10, -3 }, { 85655, 10, -4 }, { 88762, 10, -4 }, { 63301, 10, -4 }, { 98547, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 101653, 10, -4 }, { 786, 10, -2 }, { 111439, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 7587, 10, -3 }, { 45981, 10, -4 }, { 114545, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 85655, 10, -4 }, { 12433, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 69732, 10, -4 }, { 75664, 10, -4 }, { 91793, 10, -4 }, { 85861, 10, -4 }, { 82624, 10, -4 }, { 88556, 10, -4 }, { 104685, 10, -4 }, { 98752, 10, -4 }, { 95515, 10, -4 }, { 101448, 10, -4 }, { 848, 10, -2 }, { 117577, 10, -4 }, { 111644, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 75664, 10, -4 }, { 69732, 10, -4 }, { 108407, 10, -4 }, { 114339, 10, -4 }, { 40611, 10, -4 }, { 123052, 10, -4 }, { 130397, 10, -4 }, { 125609, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 94828, 10, -4 }, { 84621, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { 2183, 10, -3 }, { 1611, 10, -4 }, { 38778, 10, -4 }, { -7894, 10, -4 }, { -9956, 10, -4 }, { -19462, 10, -4 }, { 4658, 10, -4 }, { -21524, 10, -4 }, { 14658, 10, -4 }, { 17706, 10, -4 }, { -31029, 10, -4 }, { 9658, 10, -4 }, { -33091, 10, -4 }, { 19658, 10, -4 }, { -342, 10, -4 }, { 27211, 10, -4 }, { 14658, 10, -4 }, { -42596, 10, -4 }, { 4658, 10, -4 }, { 19658, 10, -4 }, { 29273, 10, -4 }, { -44658, 10, -4 }, { 29658, 10, -4 }, { 14658, 10, -4 }, { 34658, 10, -4 }, { 19658, 10, -4 }, { 29658, 10, -4 }, { 44658, 10, -4 }, { -8768, 10, -4 }, { -14091, 10, -4 }, { -9083, 10, -4 }, { -376, 10, -3 }, { -20335, 10, -4 }, { -25658, 10, -4 }, { -2065, 10, -3 }, { -15327, 10, -4 }, { -31902, 10, -4 }, { -37226, 10, -4 }, { 9658, 10, -4 }, { -32218, 10, -4 }, { -26894, 10, -4 }, { 25858, 10, -4 }, { -6542, 10, -4 }, { 33408, 10, -4 }, { 28084, 10, -4 }, { -4347, 10, -3 }, { -48793, 10, -4 }, { 1558, 10, -4 }, { -50725, 10, -4 }, { -45937, 10, -4 }, { -38592, 10, -4 }, { 32758, 10, -4 }, { 8458, 10, -4 }, { 16558, 10, -4 }, { 32758, 10, -4 }, { 40057, 10, -4 }, { 43393, 10, -4 }, { 44658, 10, -4 }, { 50858, 10, -4 }, { 44658, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 9, 9, 10, 14, 15, 17, 20, 20, 23, 24, 25, 26 }, aid2 { 7, 12, 9, 15, 10, 14, 12, 17, 19, 19, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 479, 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 1 }, { 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 1 }, { 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 10 }, { 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 '00000371F07B20000000000000000000000000000001600000003060 0000000000005801F400001E00100000000C08C19E043EC0F34C1000A803357754008280203102 2008D8213864980820F2C09591842008609000C8C8071C89C09E88000200000200001000040000 040000000000000000'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 "2-[5-(m-tolyl)-1-octyl-indol-3-yl]acetamide" }, { 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 "2-[5-(3-methylphenyl)-1-octyl-3-indolyl]acetamide" }, { 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 "2-[5-(3-methylphenyl)-1-octylindol-3-yl]acetamide" }, { 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 "2-[5-(3-methylphenyl)-1-octylindol-3-yl]acetamide" }, { 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 "2-[5-(3-methylphenyl)-1-octyl-indol-3-yl]ethanamide" }, { 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 "2-[5-(m-tolyl)-1-octyl-indol-3-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H32N2O/c1-3-4-5-6-7-8-14-27-18-22(17-25(26)28) 23-16-21(12-13-24(23)27)20-11-9-10-19(2)15-20/h9-13,15-16,18H,3-8,14,17H2,1-2H 3,(H2,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QIXBOOVPFRZHQQ-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 { 62, 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 "376.251463648" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H32N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCN1C=C(C2=C1C=CC(=C2)C3=CC=CC(=C3)C)CC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCN1C=C(C2=C1C=CC(=C2)C3=CC=CC(=C3)C)CC(=O)N" }, { 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 { 48, 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 "376.251463648" } }, count { heavy-atom 28, 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 3 } } }