PC-Compounds ::= { { id { id cid 46904985 }, 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 }, element { cl, cl, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 23, 32, 7, 8, 14, 6, 9, 12, 10, 14, 13, 9, 10, 11, 33, 34, 35, 36, 13, 37, 38, 15, 16, 39, 17, 18, 40, 41, 42, 43, 44, 45, 23, 24, 20, 21, 22, 27, 28, 29, 25, 46, 26, 47, 25, 26, 30, 31, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 32, 60, 32, 61 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 11, parity any, type tetrahedral } }, 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 }, conformers { { x { { 77469, 10, -4 }, { 109115, 10, -4 }, { 72514, 10, -4 }, { 73794, 10, -4 }, { 85604, 10, -4 }, { 75604, 10, -4 }, { 75604, 10, -4 }, { 80604, 10, -4 }, { 88694, 10, -4 }, { 72514, 10, -4 }, { 88694, 10, -4 }, { 91482, 10, -4 }, { 85604, 10, -4 }, { 69726, 10, -4 }, { 101427, 10, -4 }, { 87414, 10, -4 }, { 91482, 10, -4 }, { 59781, 10, -4 }, { 29945, 10, -4 }, { 55714, 10, -4 }, { 53903, 10, -4 }, { 3989, 10, -3 }, { 87414, 10, -4 }, { 101427, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 2, 10, 0 }, { 289, 10, -2 }, { 3099, 10, -3 }, { 93292, 10, -4 }, { 107305, 10, -4 }, { 103238, 10, -4 }, { 91794, 10, -4 }, { 94358, 10, -4 }, { 6685, 10, -3 }, { 69414, 10, -4 }, { 94358, 10, -4 }, { 91794, 10, -4 }, { 94004, 10, -4 }, { 100779, 10, -4 }, { 107593, 10, -4 }, { 102075, 10, -4 }, { 93078, 10, -4 }, { 84893, 10, -4 }, { 8175, 10, -3 }, { 59358, 10, -4 }, { 56425, 10, -4 }, { 103949, 10, -4 }, { 43246, 10, -4 }, { 40314, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 35066, 10, -4 }, { 28252, 10, -4 }, { 22734, 10, -4 }, { 24824, 10, -4 }, { 31639, 10, -4 }, { 37156, 10, -4 }, { 9077, 10, -3 }, { 113471, 10, -4 } }, y { { -26092, 10, -4 }, { -40182, 10, -4 }, { 169, 10, -3 }, { 40182, 10, -4 }, { 22956, 10, -4 }, { 22956, 10, -4 }, { -7821, 10, -4 }, { 7568, 10, -4 }, { 13445, 10, -4 }, { 13445, 10, -4 }, { 169, 10, -3 }, { 31046, 10, -4 }, { -7821, 10, -4 }, { 31046, 10, -4 }, { 30001, 10, -4 }, { 40182, 10, -4 }, { -15911, 10, -4 }, { 30001, 10, -4 }, { 26865, 10, -4 }, { 20865, 10, -4 }, { 38091, 10, -4 }, { 2791, 10, -3 }, { -25046, 10, -4 }, { -14866, 10, -4 }, { 1982, 10, -3 }, { 37046, 10, -4 }, { 2582, 10, -3 }, { 3681, 10, -3 }, { 1692, 10, -3 }, { -33137, 10, -4 }, { -22956, 10, -4 }, { -32091, 10, -4 }, { 8076, 10, -4 }, { 15967, 10, -4 }, { 15967, 10, -4 }, { 8076, 10, -4 }, { -832, 10, -4 }, { 7059, 10, -4 }, { 25382, 10, -4 }, { 23835, 10, -4 }, { 29353, 10, -4 }, { 36167, 10, -4 }, { 42703, 10, -4 }, { 45846, 10, -4 }, { 3766, 10, -3 }, { 1585, 10, -3 }, { 43755, 10, -4 }, { -9202, 10, -4 }, { 14156, 10, -4 }, { 42062, 10, -4 }, { 31986, 10, -4 }, { 25172, 10, -4 }, { 19654, 10, -4 }, { 37458, 10, -4 }, { 42976, 10, -4 }, { 36162, 10, -4 }, { 16272, 10, -4 }, { 10754, 10, -4 }, { 17568, 10, -4 }, { -38801, 10, -4 }, { -22308, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 17, 17, 18, 18, 20, 21, 22, 22, 23, 24, 30, 31 }, aid2 { 11, 23, 24, 20, 21, 25, 26, 25, 26, 30, 31, 32, 32 } } } } } }, 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 { 729, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 4 }, { 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 '00000371E07B30000600000000000000000000000001620000003060 00000000000000014000001E020C0000000E6EC19824320082100000A803217210008200002405 001A88013806D80A20B281D71184210864860098898798C8E08FC4000000008100008800000001 020000000000000000'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 "(4-tert-butylphenyl)-[3-(2,4-dichlorophenyl)-7-isopropyl-1 -oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone" }, { 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 "(4-tert-butylphenyl)-[3-(2,4-dichlorophenyl)-7-propan-2-yl -1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone" }, { 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 "(4-tert-butylphenyl)-[3-(2,4-dichlorophenyl)-7-prop an-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone" }, { 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 "(4-tert-butylphenyl)-[3-(2,4-dichlorophenyl)-7-propan-2-yl -1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone" }, { 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 "(4-tert-butylphenyl)-[3-(2,4-dichlorophenyl)-7-propan-2-yl -1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone" }, { 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 "(4-tert-butylphenyl)-[3-(2,4-dichlorophenyl)-7-isopropyl-1 -oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29Cl2N3O2/c1-16(2)29-14-25(13-22(28-32-25)20- 11-10-19(26)12-21(20)27)15-30(29)23(31)17-6-8-18(9-7-17)24(3,4)5/h6-12,16H,13- 15H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SUDQXQQBJNSFMQ-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 { 66, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.1636826" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29Cl2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CC2(CC(=NO2)C3=C(C=C(C=C3)Cl)Cl)CN1C(=O)C4=CC=C(C=C 4)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CC2(CC(=NO2)C3=C(C=C(C=C3)Cl)Cl)CN1C(=O)C4=CC=C(C=C 4)C(C)(C)C" }, { 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 { 451, 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 "473.1636826" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }