PC-Compounds ::= { { id { id cid 60165243 }, 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 }, element { ti, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 4 } }, radical { { aid 20, type doublet }, { aid 21, type doublet }, { aid 22, type doublet }, { aid 23, type doublet }, { aid 24, type doublet }, { aid 25, type doublet }, { aid 26, type doublet }, { aid 27, type doublet }, { aid 28, type doublet }, { aid 29, type doublet } } }, bonds { aid1 { 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 19, 5, 10, 39, 19, 40, 19, 41, 42, 8, 9, 12, 10, 11, 13, 14, 18, 15, 16, 30, 15, 31, 17, 32, 33, 17, 34, 35, 36, 37, 38, 21, 22, 43, 23, 44, 24, 45, 24, 46, 47, 26, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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, single, single, single, single } }, stereo { planar { left 8, ltop 7, lbottom 11, right 10, rtop 4, rbottom 18, parity same, type planar } }, 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 }, conformers { { x { { 8095, 10, -3 }, { 0, 10, 0 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 3492, 10, -3 }, { 1732, 10, -3 }, { 3492, 10, -3 }, { 866, 10, -3 }, { 43981, 10, -4 }, { 43981, 10, -4 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 78468, 10, -4 }, { 88468, 10, -4 }, { 75378, 10, -4 }, { 91559, 10, -4 }, { 83468, 10, -4 }, { 83468, 10, -4 }, { 75378, 10, -4 }, { 91559, 10, -4 }, { 78468, 10, -4 }, { 88468, 10, -4 }, { 34848, 10, -4 }, { 1732, 10, -3 }, { 34848, 10, -4 }, { 3291, 10, -4 }, { 49338, 10, -4 }, { 49338, 10, -4 }, { 556, 10, -3 }, { 3291, 10, -4 }, { 1176, 10, -3 }, { 3135, 10, -3 }, { 20611, 10, -4 }, { 4001, 10, -3 }, { 29272, 10, -4 }, { 74824, 10, -4 }, { 92113, 10, -4 }, { 69482, 10, -4 }, { 97455, 10, -4 }, { 83468, 10, -4 }, { 83468, 10, -4 }, { 69482, 10, -4 }, { 97455, 10, -4 }, { 74824, 10, -4 }, { 92113, 10, -4 } }, y { { 0, 10, 0 }, { 57543, 10, -4 }, { 32543, 10, -4 }, { 42543, 10, -4 }, { 32543, 10, -4 }, { 17543, 10, -4 }, { 62543, 10, -4 }, { 57543, 10, -4 }, { 72543, 10, -4 }, { 47543, 10, -4 }, { 62543, 10, -4 }, { 57196, 10, -4 }, { 77543, 10, -4 }, { 77889, 10, -4 }, { 72543, 10, -4 }, { 62335, 10, -4 }, { 72751, 10, -4 }, { 42543, 10, -4 }, { 27543, 10, -4 }, { 30195, 10, -4 }, { 30195, 10, -4 }, { 39706, 10, -4 }, { 39706, 10, -4 }, { 45584, 10, -4 }, { 92332, 10, -4 }, { 86454, 10, -4 }, { 86454, 10, -4 }, { 76943, 10, -4 }, { 76943, 10, -4 }, { 50996, 10, -4 }, { 83743, 10, -4 }, { 84089, 10, -4 }, { 75643, 10, -4 }, { 59214, 10, -4 }, { 75872, 10, -4 }, { 47912, 10, -4 }, { 39443, 10, -4 }, { 37173, 10, -4 }, { 45643, 10, -4 }, { 29443, 10, -4 }, { 14443, 10, -4 }, { 14443, 10, -4 }, { 25179, 10, -4 }, { 25179, 10, -4 }, { 41622, 10, -4 }, { 41622, 10, -4 }, { 51784, 10, -4 }, { 98532, 10, -4 }, { 8837, 10, -3 }, { 8837, 10, -3 }, { 71927, 10, -4 }, { 71927, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 12, 14, 16 }, aid2 { 9, 12, 14, 16, 17, 17 } } } } } }, charge 4, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 438, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 2 }, { 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 '00000371E07B30000000020000000000000000000001830000003040 00000000000000810000001E00180000000C0C8198003300806200008802A45250000200002000 021EA8010000C80820328015108020003090000889C70888808E80000000001000000000000000 200000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H13N3O2.2C5H5.Ti/c1-8(15-16-13(14)18)12-10-5-3 -2-4-9(10)6-7-11(12)17;2*1-2-4-5-3-1;/h2-7,15H,1H3,(H3,14,16,18);2*1-5H;/q;;;+ 4/b12-8+;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CLDLHLHHYAZJMU-ORBBEKEHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.1269677" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N3O2Ti+4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=C1C(=O)C=CC2=CC=CC=C21)NNC(=O)N.[CH]1[CH][CH][CH][CH]1 .[CH]1[CH][CH][CH][CH]1.[Ti+4]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C(=C/1\C(=O)C=CC2=CC=CC=C21)/NNC(=O)N.[CH]1[CH][CH][CH][ CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]" }, { 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 { 842, 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 "421.1269677" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }