PC-Compounds ::= { { id { id cid 60059963 }, 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 }, element { o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 18, 26, 17, 20, 52, 23, 8, 10, 14, 23, 53, 54, 8, 9, 11, 12, 10, 17, 15, 13, 34, 35, 16, 36, 37, 20, 38, 39, 19, 40, 18, 41, 21, 22, 23, 19, 42, 43, 44, 24, 45, 25, 46, 27, 47, 27, 48, 28, 49, 50, 51, 29, 30, 31, 55, 32, 56, 33, 57, 33, 58, 59 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 102976, 10, -4 }, { 12592, 10, -3 }, { 76727, 10, -4 }, { 80622, 10, -4 }, { 89619, 10, -4 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 10592, 10, -3 }, { 93191, 10, -4 }, { 11092, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 102976, 10, -4 }, { 93191, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 12092, 10, -3 }, { 109654, 10, -4 }, { 106082, 10, -4 }, { 86512, 10, -4 }, { 119439, 10, -4 }, { 115867, 10, -4 }, { 45981, 10, -4 }, { 122546, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 104843, 10, -4 }, { 111746, 10, -4 }, { 87052, 10, -4 }, { 92985, 10, -4 }, { 111997, 10, -4 }, { 105094, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 119843, 10, -4 }, { 126746, 10, -4 }, { 107728, 10, -4 }, { 101942, 10, -4 }, { 12358, 10, -3 }, { 117793, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 128613, 10, -4 }, { 13212, 10, -3 }, { 85478, 10, -4 }, { 95686, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 6033, 10, -4 }, { 15648, 10, -4 }, { 13354, 10, -4 }, { 18967, 10, -4 }, { -8967, 10, -4 }, { 30534, 10, -4 }, { -3967, 10, -4 }, { -12014, 10, -4 }, { 4081, 10, -4 }, { 1033, 10, -4 }, { -3967, 10, -4 }, { -21519, 10, -4 }, { 4694, 10, -4 }, { -13967, 10, -4 }, { 6033, 10, -4 }, { -23581, 10, -4 }, { 13586, 10, -4 }, { 1033, 10, -4 }, { -8967, 10, -4 }, { 4694, 10, -4 }, { -16138, 10, -4 }, { -33087, 10, -4 }, { 21029, 10, -4 }, { -182, 10, -2 }, { -35149, 10, -4 }, { 1033, 10, -4 }, { -27706, 10, -4 }, { 6033, 10, -4 }, { 1033, 10, -4 }, { 16033, 10, -4 }, { 6033, 10, -4 }, { 21033, 10, -4 }, { 16033, 10, -4 }, { -10072, 10, -4 }, { -6087, 10, -4 }, { -22393, 10, -4 }, { -27716, 10, -4 }, { 10799, 10, -4 }, { 6814, 10, -4 }, { -20167, 10, -4 }, { 12233, 10, -4 }, { -12067, 10, -4 }, { -1412, 10, -4 }, { 2573, 10, -4 }, { -10245, 10, -4 }, { -37701, 10, -4 }, { -13586, 10, -4 }, { -41042, 10, -4 }, { -3716, 10, -4 }, { -3716, 10, -4 }, { -28984, 10, -4 }, { 13354, 10, -4 }, { 35149, 10, -4 }, { 31813, 10, -4 }, { -5167, 10, -4 }, { 19133, 10, -4 }, { 2933, 10, -4 }, { 27233, 10, -4 }, { 19133, 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, 7, 7, 9, 10, 14, 15, 16, 16, 18, 21, 22, 24, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 8, 10, 14, 8, 9, 10, 15, 19, 18, 21, 22, 19, 24, 25, 27, 27, 29, 30, 31, 32, 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 { 644, 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 2 }, { 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 '00000371E07B38000000000000000000000000000001600000003C60 8000000000005801F400001E00100800000C0CE19E063CC6B34C1E00A803B57754008288203522 2008D821BE6CD80C367AC4B59B8679A8E6C019C8E9479CDDF3DE80000000000000000000000000 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 "2-[3-benzyl-7-benzyloxy-2-(3-hydroxypropyl)indolizin-1-yl] -2-oxo-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-[2-(3-hydroxypropyl)-7-phenylmethoxy-3-(phenylmethyl)-1- indolizinyl]-2-oxoacetamide" }, { 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-[3-benzyl-2-(3-hydroxypropyl)-7-phenylmethoxyindolizin-1 -yl]-2-oxoacetamide" }, { 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-[3-benzyl-2-(3-hydroxypropyl)-7-phenylmethoxyindolizin-1 -yl]-2-oxoacetamide" }, { 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-oxidanylidene-2-[2-(3-oxidanylpropyl)-7-phenylmethoxy-3- (phenylmethyl)indolizin-1-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-[7-benzoxy-3-benzyl-2-(3-hydroxypropyl)indolizin-1-yl]-2 -keto-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/C27H26N2O4/c28-27(32)26(31)25-22(12-7-15-30)23(16 -19-8-3-1-4-9-19)29-14-13-21(17-24(25)29)33-18-20-10-5-2-6-11-20/h1-6,8-11,13- 14,17,30H,7,12,15-16,18H2,(H2,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YHAYVXCXDXUEPC-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 { 46, 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 "442.18925731" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H26N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CC2=C(C(=C3N2C=CC(=C3)OCC4=CC=CC=C4)C(=O)C(=O )N)CCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CC2=C(C(=C3N2C=CC(=C3)OCC4=CC=CC=C4)C(=O)C(=O )N)CCCO" }, { 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 { 94, 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 "442.18925731" } }, 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 } } }