PC-Compounds ::= { { id { id cid 60202288 }, 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 }, element { ti, cl, cl, o, o, 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 }, charge { { aid 1, value 2 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 6, value -1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 30, 30, 30, 31, 31, 31 }, aid2 { 6, 7, 28, 30, 29, 31, 8, 10, 9, 11, 12, 14, 13, 15, 16, 32, 33, 17, 34, 35, 18, 36, 37, 19, 38, 39, 16, 40, 17, 41, 42, 43, 20, 22, 21, 23, 24, 44, 25, 45, 26, 46, 27, 47, 28, 48, 29, 49, 28, 50, 29, 51, 52, 53, 54, 55, 56, 57 }, order { complex, complex, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 42213, 10, -4 }, { 48904, 10, -4 }, { 35522, 10, -4 }, { 44487, 10, -4 }, { 39939, 10, -4 }, { 34782, 10, -4 }, { 49644, 10, -4 }, { 35827, 10, -4 }, { 48599, 10, -4 }, { 25, 10, -1 }, { 59426, 10, -4 }, { 44487, 10, -4 }, { 39939, 10, -4 }, { 26691, 10, -4 }, { 57735, 10, -4 }, { 2, 10, 0 }, { 64426, 10, -4 }, { 44487, 10, -4 }, { 39939, 10, -4 }, { 53147, 10, -4 }, { 31279, 10, -4 }, { 35827, 10, -4 }, { 48599, 10, -4 }, { 53147, 10, -4 }, { 31279, 10, -4 }, { 35827, 10, -4 }, { 48599, 10, -4 }, { 44487, 10, -4 }, { 39939, 10, -4 }, { 53147, 10, -4 }, { 31279, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 6509, 10, -3 }, { 5751, 10, -3 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 37818, 10, -4 }, { 33833, 10, -4 }, { 25402, 10, -4 }, { 59024, 10, -4 }, { 13834, 10, -4 }, { 70592, 10, -4 }, { 58517, 10, -4 }, { 25909, 10, -4 }, { 30457, 10, -4 }, { 53968, 10, -4 }, { 58517, 10, -4 }, { 25909, 10, -4 }, { 30457, 10, -4 }, { 53968, 10, -4 }, { 56247, 10, -4 }, { 58517, 10, -4 }, { 50047, 10, -4 }, { 28179, 10, -4 }, { 25909, 10, -4 }, { 34379, 10, -4 } }, y { { -0, 10, 0 }, { 7431, 10, -4 }, { -7431, 10, -4 }, { 61636, 10, -4 }, { -61636, 10, -4 }, { 6691, 10, -4 }, { -6691, 10, -4 }, { 16636, 10, -4 }, { -16636, 10, -4 }, { 4612, 10, -4 }, { -4612, 10, -4 }, { 21636, 10, -4 }, { -21636, 10, -4 }, { 20704, 10, -4 }, { -20704, 10, -4 }, { 13272, 10, -4 }, { -13272, 10, -4 }, { 31636, 10, -4 }, { -31636, 10, -4 }, { 36636, 10, -4 }, { -36636, 10, -4 }, { 36636, 10, -4 }, { -36636, 10, -4 }, { 46636, 10, -4 }, { -46636, 10, -4 }, { 46636, 10, -4 }, { -46636, 10, -4 }, { 51636, 10, -4 }, { -51636, 10, -4 }, { 66636, 10, -4 }, { -66636, 10, -4 }, { 209, 10, -3 }, { -1284, 10, -4 }, { -209, 10, -3 }, { 1284, 10, -4 }, { 1581, 10, -3 }, { 22713, 10, -4 }, { -1581, 10, -3 }, { -22713, 10, -4 }, { 26768, 10, -4 }, { -26768, 10, -4 }, { 1392, 10, -3 }, { -1392, 10, -3 }, { 33536, 10, -4 }, { -33536, 10, -4 }, { 33536, 10, -4 }, { -33536, 10, -4 }, { 49736, 10, -4 }, { -49736, 10, -4 }, { 49736, 10, -4 }, { -49736, 10, -4 }, { 61267, 10, -4 }, { 69736, 10, -4 }, { 72006, 10, -4 }, { -61267, 10, -4 }, { -69736, 10, -4 }, { -72006, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 20, 22, 21, 23, 24, 25, 26, 27, 28, 29, 28, 29 } } } } } }, charge -2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 522, 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 6 }, { 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 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 '00000371E07830000600020000000000000000000001020000003060 00000000000000014000001A00000000000C048098023206800004008002204200000208002020 000888000608880C262284311A80302024C01108A80780C0A00E20000000000000004000000000 000000000000000000'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 "1-(cyclopenta-1,4-dien-1-ylmethyl)-4-methoxy-benzene;titan ium(2+);dichloride" }, { 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 "1-(1-cyclopenta-1,4-dienylmethyl)-4-methoxybenzene;titaniu m(2+);dichloride" }, { 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 "1-(cyclopenta-1,4-dien-1-ylmethyl)-4-methoxybenzene;titani um(2+);dichloride" }, { 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 "1-(cyclopenta-1,4-dien-1-ylmethyl)-4-methoxybenzene;titani um(2+);dichloride" }, { 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 "1-(cyclopenta-1,4-dien-1-ylmethyl)-4-methoxy-benzene;titan ium(2+);dichloride" }, { 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 "1-(cyclopenta-1,4-dien-1-ylmethyl)-4-methoxy-benzene;titan ium(2+);dichloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C13H13O.2ClH.Ti/c2*1-14-13-8-6-12(7-9-13)10-11-4 -2-3-5-11;;;/h2*2,4,6-9H,3,10H2,1H3;2*1H;/q2*-1;;;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JWBZMXAAXGNRSB-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.078926" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26Cl2O2Ti-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "489.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CC2=[C-]CC=C2.COC1=CC=C(C=C1)CC2=[C-]CC=C2. [Cl-].[Cl-].[Ti+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CC2=[C-]CC=C2.COC1=CC=C(C=C1)CC2=[C-]CC=C2. [Cl-].[Cl-].[Ti+2]" }, { 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 { 185, 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 "488.078926" } }, count { heavy-atom 31, 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 5, tautomers -1 } } }