PC-Compounds ::= { { id { id cid 10180 }, 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 }, element { s, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 17, 13, 5, 9, 10, 6, 7, 29, 6, 25, 26, 27, 28, 8, 14, 11, 13, 18, 30, 31, 19, 32, 33, 12, 16, 20, 15, 16, 34, 17, 21, 35, 22, 36, 37, 38, 39, 40, 41, 42, 43, 44, 23, 45, 24, 46, 24, 47, 48 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 81232, 10, -4 }, { 64144, 10, -4 }, { 72631, 10, -4 }, { 72746, 10, -4 }, { 6426, 10, -3 }, { 55321, 10, -4 }, { 81117, 10, -4 }, { 8995, 10, -3 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 38, 10, -1 }, { 73321, 10, -4 }, { 38, 10, -1 }, { 89719, 10, -4 }, { 98552, 10, -4 }, { 64144, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 70443, 10, -4 }, { 66538, 10, -4 }, { 74934, 10, -4 }, { 78839, 10, -4 }, { 5874, 10, -3 }, { 78929, 10, -4 }, { 75024, 10, -4 }, { 8602, 10, -3 }, { 9399, 10, -3 }, { 78678, 10, -4 }, { 78678, 10, -4 }, { 92881, 10, -4 }, { 95052, 10, -4 }, { 86557, 10, -4 }, { 101714, 10, -4 }, { 103885, 10, -4 }, { 9539, 10, -3 }, { 57945, 10, -4 }, { 64073, 10, -4 }, { 70344, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -27649, 10, -4 }, { 2351, 10, -4 }, { 22896, 10, -4 }, { 2697, 10, -4 }, { 17796, 10, -4 }, { 7797, 10, -4 }, { -7302, 10, -4 }, { -12649, 10, -4 }, { 32895, 10, -4 }, { 17996, 10, -4 }, { -22649, 10, -4 }, { -27996, 10, -4 }, { -7649, 10, -4 }, { -12441, 10, -4 }, { -12649, 10, -4 }, { -22857, 10, -4 }, { -22649, 10, -4 }, { 37995, 10, -4 }, { 23096, 10, -4 }, { -37995, 10, -4 }, { -7302, 10, -4 }, { -27996, 10, -4 }, { -12441, 10, -4 }, { -22857, 10, -4 }, { 23597, 10, -4 }, { 16649, 10, -4 }, { 1996, 10, -4 }, { 8944, 10, -4 }, { 5735, 10, -4 }, { 38696, 10, -4 }, { 31748, 10, -4 }, { 13201, 10, -4 }, { 13293, 10, -4 }, { -932, 10, -3 }, { -25978, 10, -4 }, { 32662, 10, -4 }, { 41157, 10, -4 }, { 43328, 10, -4 }, { 17763, 10, -4 }, { 26258, 10, -4 }, { 28429, 10, -4 }, { -37923, 10, -4 }, { -44195, 10, -4 }, { -38067, 10, -4 }, { -1103, 10, -4 }, { -34195, 10, -4 }, { -932, 10, -3 }, { -25978, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 11, 12, 13, 14, 15, 15, 17, 21, 22, 23 }, aid2 { 11, 17, 8, 14, 11, 13, 12, 16, 15, 16, 17, 21, 22, 23, 24, 24 } } } } } }, 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 { 426, 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 '00000371E07B20004000000000000000000000000000000000003460 80000000000000914000001E04100000000C0CC1D80432C183C000088802A4524000820000250A 100888990864C808603AE0959194218C609000E8C9C71888C08E08000200200600001000040040 0C0000000000000000'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 "1-[2-(diethylamino)ethylamino]-4-methyl-thioxanthen-9-one" }, { 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 "1-[2-(diethylamino)ethylamino]-4-methyl-9-thioxanthenone" }, { 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 "1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one" }, { 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 "1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one" }, { 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 "1-[2-(diethylamino)ethylamino]-4-methyl-thioxanthen-9-one" }, { 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 "1-[2-(diethylamino)ethylamino]-4-methyl-thioxanthen-9-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20- 18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FBQPGGIHOFZRGH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.16093457" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H24N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=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 { 576, 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 "340.16093457" } }, count { heavy-atom 24, 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 } } }