PC-Compounds ::= { { id { id cid 10791583 }, 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 { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 13, 27, 16, 26, 6, 8, 14, 26, 59, 60, 7, 10, 9, 11, 9, 13, 16, 12, 39, 40, 18, 41, 42, 15, 21, 17, 19, 43, 20, 22, 26, 19, 44, 45, 46, 47, 48, 24, 49, 50, 23, 51, 25, 52, 25, 53, 28, 29, 54, 30, 55, 56, 31, 57, 32, 58, 33, 34, 35, 61, 35, 62, 36, 63, 37, 64, 65, 38, 66, 38, 67, 68 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 5, 10, 0 }, { 86014, 10, -4 }, { 64662, 10, -4 }, { 6366, 10, -3 }, { 8161, 10, -3 }, { 73122, 10, -4 }, { 78958, 10, -4 }, { 6366, 10, -3 }, { 73122, 10, -4 }, { 76229, 10, -4 }, { 88958, 10, -4 }, { 86014, 10, -4 }, { 55, 10, -1 }, { 55, 10, -1 }, { 89121, 10, -4 }, { 76229, 10, -4 }, { 4634, 10, -3 }, { 93958, 10, -4 }, { 4634, 10, -3 }, { 82442, 10, -4 }, { 92693, 10, -4 }, { 98906, 10, -4 }, { 102478, 10, -4 }, { 85549, 10, -4 }, { 105584, 10, -4 }, { 74167, 10, -4 }, { 4, 10, 0 }, { 95334, 10, -4 }, { 7887, 10, -3 }, { 35, 10, -1 }, { 98441, 10, -4 }, { 81977, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { 91762, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 70091, 10, -4 }, { 76023, 10, -4 }, { 87882, 10, -4 }, { 94785, 10, -4 }, { 55, 10, -1 }, { 4097, 10, -3 }, { 99328, 10, -4 }, { 97058, 10, -4 }, { 88589, 10, -4 }, { 4097, 10, -3 }, { 78617, 10, -4 }, { 76973, 10, -4 }, { 90767, 10, -4 }, { 100832, 10, -4 }, { 106618, 10, -4 }, { 111651, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 99475, 10, -4 }, { 72804, 10, -4 }, { 80331, 10, -4 }, { 87503, 10, -4 }, { 104507, 10, -4 }, { 77836, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 93688, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 } }, y { { 28879, 10, -4 }, { 29834, 10, -4 }, { 40663, 10, -4 }, { 5219, 10, -4 }, { 44235, 10, -4 }, { 2171, 10, -4 }, { 10219, 10, -4 }, { 15219, 10, -4 }, { 18266, 10, -4 }, { -7334, 10, -4 }, { 10219, 10, -4 }, { -9396, 10, -4 }, { 20219, 10, -4 }, { 219, 10, -4 }, { -18901, 10, -4 }, { 27771, 10, -4 }, { 15219, 10, -4 }, { 18879, 10, -4 }, { 5219, 10, -4 }, { -26344, 10, -4 }, { -1953, 10, -4 }, { -20963, 10, -4 }, { -4015, 10, -4 }, { -35849, 10, -4 }, { -1352, 10, -3 }, { 37556, 10, -4 }, { 28879, 10, -4 }, { -37912, 10, -4 }, { -43292, 10, -4 }, { 37539, 10, -4 }, { -47417, 10, -4 }, { -52798, 10, -4 }, { 37539, 10, -4 }, { 462, 10, -2 }, { -5486, 10, -3 }, { 462, 10, -2 }, { 5486, 10, -3 }, { 5486, 10, -3 }, { -8207, 10, -4 }, { -1353, 10, -3 }, { 4113, 10, -4 }, { 8098, 10, -4 }, { -5981, 10, -4 }, { 18319, 10, -4 }, { 15779, 10, -4 }, { 24248, 10, -4 }, { 21979, 10, -4 }, { 2119, 10, -4 }, { -21465, 10, -4 }, { -29264, 10, -4 }, { 394, 10, -3 }, { -26857, 10, -4 }, { 6, 10, -2 }, { -14799, 10, -4 }, { 26758, 10, -4 }, { 22773, 10, -4 }, { -33297, 10, -4 }, { -42014, 10, -4 }, { 50302, 10, -4 }, { 42309, 10, -4 }, { -48695, 10, -4 }, { -57412, 10, -4 }, { 3217, 10, -3 }, { 462, 10, -2 }, { -60753, 10, -4 }, { 462, 10, -2 }, { 60229, 10, -4 }, { 60229, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 6, 7, 8, 8, 12, 12, 13, 14, 15, 17, 21, 22, 23, 24, 24, 28, 29, 30, 30, 31, 32, 33, 34, 36, 37 }, aid2 { 6, 8, 14, 7, 9, 9, 13, 15, 21, 17, 19, 22, 19, 23, 25, 25, 28, 29, 31, 32, 33, 34, 35, 35, 36, 37, 38, 38 } } } } } }, 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 { 774, 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 3 }, { 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 '00000371E07F30000000000000000000000000000001600000003C60 C100000000005801F400001E00100000000C0CE19E063EC6B34C1C00A803B57754048288203562 2008D821BF6CD80E26FAC4B59B8739A8E4C011D8E947BEDDE3DE80000000001000000000000000 200000000000000000'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-[8-benzyloxy-3-[(2-benzylphenyl)methyl]-2-ethyl-indolizi n-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-ethyl-8-phenylmethoxy-3-[[2-(phenylmethyl)phenyl]meth yl]-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-[(2-benzylphenyl)methyl]-2-ethyl-8-phenylmethoxyindol izin-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-[(2-benzylphenyl)methyl]-2-ethyl-8-phenylmethoxyindol izin-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-[2-ethyl-8-phenylmethoxy-3-[[2-(phenylmethyl)phenyl]meth yl]indolizin-1-yl]-2-oxidanylidene-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-[8-benzoxy-3-(2-benzylbenzyl)-2-ethyl-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/C33H30N2O3/c1-2-27-28(21-26-17-10-9-16-25(26)20-2 3-12-5-3-6-13-23)35-19-11-18-29(31(35)30(27)32(36)33(34)37)38-22-24-14-7-4-8-1 5-24/h3-19H,2,20-22H2,1H3,(H2,34,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SQMYZBVQVGUMKA-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 { 74, 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 "502.22564282" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H30N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "502.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N2C=CC=C(C2=C1C(=O)C(=O)N)OCC3=CC=CC=C3)CC4=CC=CC=C 4CC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N2C=CC=C(C2=C1C(=O)C(=O)N)OCC3=CC=CC=C3)CC4=CC=CC=C 4CC5=CC=CC=C5" }, { 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 { 738, 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 "502.22564282" } }, count { heavy-atom 38, 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 } } }