PC-Compounds ::= { { id { id cid 45527903 }, 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 }, 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, 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, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 20, 24, 21, 26, 6, 19, 15, 14, 15, 41, 17, 8, 9, 30, 31, 10, 28, 29, 11, 32, 33, 12, 13, 13, 34, 35, 14, 36, 37, 38, 39, 40, 16, 17, 42, 43, 22, 19, 23, 25, 22, 21, 23, 27, 45, 44, 26, 46, 47, 27, 50, 48, 49, 51 }, order { single, single, single, single, single, single, double, single, single, single, double, 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, double, double, 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 }, conformers { { x { { 134039, 10, -4 }, { 134039, 10, -4 }, { 98074, 10, -4 }, { 71537, 10, -4 }, { 57524, 10, -4 }, { 88292, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 41701, 10, -4 }, { 3989, 10, -3 }, { 51646, 10, -4 }, { 67469, 10, -4 }, { 73347, 10, -4 }, { 83292, 10, -4 }, { 107779, 10, -4 }, { 99119, 10, -4 }, { 1251, 10, -2 }, { 1251, 10, -2 }, { 89984, 10, -4 }, { 11644, 10, -3 }, { 1431, 10, -2 }, { 107779, 10, -4 }, { 1431, 10, -2 }, { 11644, 10, -3 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 15693, 10, -4 }, { 1486, 10, -3 }, { 18052, 10, -4 }, { 245, 10, -2 }, { 32304, 10, -4 }, { 39585, 10, -4 }, { 4341, 10, -3 }, { 36128, 10, -4 }, { 46056, 10, -4 }, { 49937, 10, -4 }, { 57219, 10, -4 }, { 55002, 10, -4 }, { 75056, 10, -4 }, { 67774, 10, -4 }, { 11644, 10, -3 }, { 88694, 10, -4 }, { 14519, 10, -3 }, { 149208, 10, -4 }, { 149208, 10, -4 }, { 14519, 10, -3 }, { 10241, 10, -3 }, { 11644, 10, -3 } }, y { { 10342, 10, -4 }, { 31035, 10, -4 }, { 744, 10, -4 }, { -8856, 10, -4 }, { 1325, 10, -4 }, { -1335, 10, -4 }, { -20855, 10, -4 }, { -12765, 10, -4 }, { -2999, 10, -3 }, { -1381, 10, -3 }, { -31035, 10, -4 }, { -572, 10, -3 }, { -22945, 10, -4 }, { -6765, 10, -4 }, { 28, 10, -3 }, { 837, 10, -3 }, { 7325, 10, -4 }, { 15689, 10, -4 }, { 10689, 10, -4 }, { 15689, 10, -4 }, { 25689, 10, -4 }, { 14756, 10, -4 }, { 10689, 10, -4 }, { 15481, 10, -4 }, { 25689, 10, -4 }, { 25897, 10, -4 }, { 30689, 10, -4 }, { -6805, 10, -4 }, { -10047, 10, -4 }, { -16395, 10, -4 }, { -24322, 10, -4 }, { -3149, 10, -3 }, { -36175, 10, -4 }, { -36995, 10, -4 }, { -33753, 10, -4 }, { 24, 10, -3 }, { -3002, 10, -4 }, { -23593, 10, -4 }, { -12725, 10, -4 }, { -9483, 10, -4 }, { 6989, 10, -4 }, { 1433, 10, -3 }, { 11088, 10, -4 }, { 4489, 10, -4 }, { 20821, 10, -4 }, { 9644, 10, -4 }, { 16542, 10, -4 }, { 24836, 10, -4 }, { 31734, 10, -4 }, { 28789, 10, -4 }, { 36889, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 17, 18, 18, 19, 20, 20, 21, 25 }, aid2 { 6, 19, 17, 22, 23, 25, 22, 21, 23, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 538, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001600000003440 8000000000000091C000001E00140000000C0CE19E06308692D00400A903A57252008208002422 002898A13EECDA0D263A84F59B8639A2E6D6198AE9C7DAFFFEEE20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodi oxin-6-yl)isoxazol-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 "2021.05.07" }, value sval "N-[2-(1-cyclohexenyl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodio xin-6-yl)-3-isoxazolyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4- benzodioxin-6-yl)-1,2-oxazol-3-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodi oxin-6-yl)-1,2-oxazol-3-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodi oxin-6-yl)-1,2-oxazol-3-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodi oxin-6-yl)isoxazol-3-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H24N2O4/c24-21(22-9-8-15-4-2-1-3-5-15)14-17-13 -19(27-23-17)16-6-7-18-20(12-16)26-11-10-25-18/h4,6-7,12-13H,1-3,5,8-11,14H2,( H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WHNDSHYNAMAMPX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(=CC1)CCNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(=CC1)CCNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 736, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.17360725" } }, count { heavy-atom 27, 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 } } }