PC-Compounds ::= { { id { id cid 68846 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 7, 8, 9, 5, 6, 9, 10, 19, 20, 7, 11, 8, 12, 13, 14, 10, 21, 22, 15, 23, 16, 24, 17, 25, 18, 26, 17, 27, 18, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 4976, 10, -3 }, { 41291, 10, -4 }, { 4356, 10, -3 } }, y { { -24827, 10, -4 }, { 10173, 10, -4 }, { -4827, 10, -4 }, { 20173, 10, -4 }, { -9827, 10, -4 }, { -9827, 10, -4 }, { -19827, 10, -4 }, { -19827, 10, -4 }, { 5173, 10, -4 }, { 10173, 10, -4 }, { -448, 10, -3 }, { -448, 10, -3 }, { -25173, 10, -4 }, { -25173, 10, -4 }, { -9619, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { -20035, 10, -4 }, { 25173, 10, -4 }, { 25173, 10, -4 }, { 4347, 10, -4 }, { 1125, 10, -3 }, { 172, 10, -3 }, { 172, 10, -3 }, { -31373, 10, -4 }, { -31373, 10, -4 }, { -6498, 10, -4 }, { -6498, 10, -4 }, { -23156, 10, -4 }, { -23156, 10, -4 }, { 19804, 10, -4 }, { 28273, 10, -4 }, { 30543, 10, -4 }, { 30543, 10, -4 }, { 28273, 10, -4 }, { 19804, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 11, 12, 13, 14, 15, 16 }, aid2 { 7, 11, 8, 12, 13, 14, 15, 16, 17, 18, 17, 18 } } } } } }, 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 { 338, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B20004000000000000000000000000000000000003C60 80000000000000B14000001E04000000000808C1D00432C183000008880025525000820000210A 1008881C886488086062E091B1942008608400E8C8071000000000000000000001000000000000 000200000000000000'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 "2-(dimethylamino)-1-phenothiazin-10-yl-ethanone" }, { 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 "2-(dimethylamino)-1-(10-phenothiazinyl)ethanone" }, { 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 "2-(dimethylamino)-1-phenothiazin-10-ylethanone" }, { 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 "2-(dimethylamino)-1-phenothiazin-10-ylethanone" }, { 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 "2-(dimethylamino)-1-phenothiazin-10-yl-ethanone" }, { 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 "2-(dimethylamino)-1-phenothiazin-10-yl-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)2 0-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HKUCYAHWPVLPFN-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 { 31, 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 "284.09833431" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H16N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "284.4" }, { 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)CC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31" }, { 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)CC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31" }, { 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 { 488, 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 "284.09833431" } }, count { heavy-atom 20, 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 } } }