PC-Compounds ::= { { id { id cid 68050 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 5, 36, 15, 24, 25, 16, 26, 27, 17, 28, 29, 6, 7, 8, 9, 12, 10, 13, 11, 14, 18, 30, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 18, 21, 19, 22, 20, 23, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, 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 } }, 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 }, conformers { { x { { 231, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 731, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 2444, 10, -3 }, { 2444, 10, -3 }, { 481, 10, -2 }, { 4176, 10, -3 }, { 4176, 10, -3 }, { 481, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 631, 10, -2 }, { 2444, 10, -3 }, { 2444, 10, -3 }, { 581, 10, -2 }, { 4176, 10, -3 }, { 4176, 10, -3 }, { 581, 10, -2 }, { 2444, 10, -3 }, { 4176, 10, -3 }, { 2444, 10, -3 }, { 4176, 10, -3 }, { 781, 10, -2 }, { 781, 10, -2 }, { 1907, 10, -3 }, { 1907, 10, -3 }, { 45, 10, -1 }, { 4713, 10, -3 }, { 4713, 10, -3 }, { 45, 10, -1 }, { 2, 10, 0 }, { 1907, 10, -3 }, { 1907, 10, -3 }, { 612, 10, -2 }, { 4713, 10, -3 }, { 4713, 10, -3 }, { 612, 10, -2 }, { 2134, 10, -3 }, { 1907, 10, -3 }, { 2754, 10, -3 }, { 3866, 10, -3 }, { 4713, 10, -3 }, { 4486, 10, -3 }, { 2754, 10, -3 }, { 1907, 10, -3 }, { 2134, 10, -3 }, { 4486, 10, -3 }, { 4713, 10, -3 }, { 3866, 10, -3 }, { 72731, 10, -4 }, { 812, 10, -2 }, { 83469, 10, -4 }, { 83469, 10, -4 }, { 812, 10, -2 }, { 72731, 10, -4 } }, y { { 0, 10, 0 }, { -4, 10, 0 }, { 4, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { -866, 10, -3 }, { -15, 10, -1 }, { 15, 10, -1 }, { 866, 10, -3 }, { -3, 10, 0 }, { 3, 10, 0 }, { 0, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -866, 10, -3 }, { -25, 10, -1 }, { 25, 10, -1 }, { 866, 10, -3 }, { -45, 10, -1 }, { -45, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { -866, 10, -3 }, { 866, 10, -3 }, { -119, 10, -2 }, { 119, 10, -2 }, { -1403, 10, -3 }, { -119, 10, -2 }, { 119, 10, -2 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { -281, 10, -2 }, { 281, 10, -2 }, { -1403, 10, -3 }, { -281, 10, -2 }, { 281, 10, -2 }, { 1403, 10, -3 }, { -39631, 10, -4 }, { -481, 10, -2 }, { -50369, 10, -4 }, { -50369, 10, -4 }, { -481, 10, -2 }, { -39631, 10, -4 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 50369, 10, -4 }, { -1176, 10, -3 }, { -1403, 10, -3 }, { -556, 10, -3 }, { 556, 10, -3 }, { 1403, 10, -3 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 9, 12, 10, 13, 11, 14, 18, 19, 20, 21, 22, 23, 18, 21, 19, 22, 20, 23 } } } } } }, 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 { 413, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B20000000000000000000000000000000000000003060 C0000000000000015000001E00000800000C4C81980432C0830002008002244240008200002102 00088800086C88082622C0919184700864C00148D80790D0E30E88000000000000001000000000 000000000000000000'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 "tris[4-(dimethylamino)phenyl]methanol" }, { 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 "tris[4-(dimethylamino)phenyl]methanol" }, { 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 "tris[4-(dimethylamino)phenyl]methanol" }, { 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 "tris[4-(dimethylamino)phenyl]methanol" }, { 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 "tris[4-(dimethylamino)phenyl]methanol" }, { 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 "tris[4-(dimethylamino)phenyl]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-1 5-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QFVDKARCPMTZCS-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 { 46, 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 "389.246712621" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H31N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C3)N(C)C )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C3)N(C)C )O" }, { 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 { 3, 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 "389.246712621" } }, count { heavy-atom 29, 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 } } }