PC-Compounds ::= { { id { id cid 68825938 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 17, 24, 14, 22, 7, 9, 12, 16, 27, 28, 22, 23, 47, 8, 14, 10, 11, 10, 13, 34, 20, 21, 18, 35, 19, 36, 22, 16, 17, 37, 38, 39, 40, 41, 42, 19, 43, 44, 25, 45, 26, 46, 29, 31, 29, 32, 30, 54, 30, 55, 48, 49, 50, 51, 52, 53, 56, 57, 33, 58, 33, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 59605, 10, -4 }, { 105889, 10, -4 }, { 79641, 10, -4 }, { 83535, 10, -4 }, { 26678, 10, -4 }, { 92532, 10, -4 }, { 92998, 10, -4 }, { 98834, 10, -4 }, { 83535, 10, -4 }, { 92998, 10, -4 }, { 108834, 10, -4 }, { 74875, 10, -4 }, { 74875, 10, -4 }, { 96104, 10, -4 }, { 43142, 10, -4 }, { 36464, 10, -4 }, { 52927, 10, -4 }, { 66215, 10, -4 }, { 66215, 10, -4 }, { 113834, 10, -4 }, { 113834, 10, -4 }, { 89426, 10, -4 }, { 85854, 10, -4 }, { 6939, 10, -3 }, { 123834, 10, -4 }, { 123834, 10, -4 }, { 2, 10, 0 }, { 23572, 10, -4 }, { 76069, 10, -4 }, { 128834, 10, -4 }, { 88961, 10, -4 }, { 72497, 10, -4 }, { 82282, 10, -4 }, { 94924, 10, -4 }, { 74875, 10, -4 }, { 74875, 10, -4 }, { 45454, 10, -4 }, { 37878, 10, -4 }, { 34151, 10, -4 }, { 41727, 10, -4 }, { 50614, 10, -4 }, { 58191, 10, -4 }, { 60846, 10, -4 }, { 60846, 10, -4 }, { 110734, 10, -4 }, { 110734, 10, -4 }, { 98599, 10, -4 }, { 15385, 10, -4 }, { 15859, 10, -4 }, { 24615, 10, -4 }, { 29465, 10, -4 }, { 21646, 10, -4 }, { 17679, 10, -4 }, { 126934, 10, -4 }, { 126934, 10, -4 }, { 74143, 10, -4 }, { 135034, 10, -4 }, { 95027, 10, -4 }, { 68356, 10, -4 }, { 84208, 10, -4 } }, y { { -18529, 10, -4 }, { 7119, 10, -4 }, { 38, 10, -2 }, { 21734, 10, -4 }, { -2929, 10, -3 }, { -7767, 10, -4 }, { 18686, 10, -4 }, { 26734, 10, -4 }, { 31734, 10, -4 }, { 34781, 10, -4 }, { 26734, 10, -4 }, { 16734, 10, -4 }, { 36734, 10, -4 }, { 9181, 10, -4 }, { -2391, 10, -3 }, { -31353, 10, -4 }, { -25972, 10, -4 }, { 21734, 10, -4 }, { 31734, 10, -4 }, { 35394, 10, -4 }, { 18073, 10, -4 }, { 1738, 10, -4 }, { -1521, 10, -3 }, { -20591, 10, -4 }, { 35394, 10, -4 }, { 18073, 10, -4 }, { -36734, 10, -4 }, { -19785, 10, -4 }, { -13148, 10, -4 }, { 26734, 10, -4 }, { -24715, 10, -4 }, { -30096, 10, -4 }, { -32158, 10, -4 }, { 40674, 10, -4 }, { 10534, 10, -4 }, { 42934, 10, -4 }, { -18157, 10, -4 }, { -20633, 10, -4 }, { -37105, 10, -4 }, { -34629, 10, -4 }, { -31724, 10, -4 }, { -29248, 10, -4 }, { 18634, 10, -4 }, { 34834, 10, -4 }, { 40763, 10, -4 }, { 12704, 10, -4 }, { -9046, 10, -4 }, { -32593, 10, -4 }, { -41348, 10, -4 }, { -40874, 10, -4 }, { -17859, 10, -4 }, { -13892, 10, -4 }, { -21711, 10, -4 }, { 40763, 10, -4 }, { 12704, 10, -4 }, { -7255, 10, -4 }, { 26734, 10, -4 }, { -25994, 10, -4 }, { -34711, 10, -4 }, { -38052, 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, 7, 8, 9, 9, 11, 11, 12, 13, 18, 20, 21, 23, 23, 24, 24, 25, 26, 31, 32 }, aid2 { 7, 9, 12, 8, 10, 10, 13, 20, 21, 18, 19, 19, 25, 26, 29, 31, 29, 32, 30, 30, 33, 33 } } } } } }, 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 { 649, 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 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 9 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C0CE19E063EC6B3CC1C00A803B57754008288203722 2008D821BE6CD80C26FAC4F5BB863928E6D419C8E90798D9C39E80000002000000000000000400 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 "N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenylin dolizin-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 "N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenyl-3 -indolizinyl)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 "N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-p henylindolizin-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 "N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenylin dolizin-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 "N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxidanylidene-2-( 2-phenylindolizin-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 "N-[3-[3-(dimethylamino)propoxy]phenyl]-2-keto-2-(2-phenyli ndolizin-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/C27H27N3O3/c1-29(2)15-9-17-33-23-14-8-12-21(18-23 )28-27(32)26(31)25-24(20-10-4-3-5-11-20)19-22-13-6-7-16-30(22)25/h3-8,10-14,16 ,18-19H,9,15,17H2,1-2H3,(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WMRFFOWNLZUIDQ-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 { 55, 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 "441.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)CCCOC1=CC=CC(=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)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 "CN(C)CCCOC1=CC=CC(=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)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 { 63, 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 "441.20524173" } }, 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 } } }