PC-Compounds ::= { { id { id cid 14536635 }, 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, 61, 62, 63, 64, 65 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 11, 14, 26, 6, 8, 9, 7, 12, 13, 20, 26, 57, 7, 10, 31, 32, 33, 11, 15, 14, 18, 34, 35, 36, 19, 22, 37, 38, 23, 39, 40, 24, 17, 41, 20, 25, 28, 42, 21, 26, 27, 43, 21, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 29, 54, 30, 55, 56, 29, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 16, above 20, top 25, bottom 28, below 42, parity any, type tetrahedral } }, 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, 61, 62, 63, 64, 65 }, conformers { { x { { 4666, 10, -3 }, { 81923, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 90641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 6426, 10, -3 }, { 107961, 10, -4 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 99282, 10, -4 }, { 73321, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 116602, 10, -4 }, { 81962, 10, -4 }, { 2, 10, 0 }, { 108, 10, -1 }, { 2, 10, 0 }, { 125282, 10, -4 }, { 5203, 10, -3 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 58421, 10, -4 }, { 6069, 10, -3 }, { 52221, 10, -4 }, { 23234, 10, -4 }, { 27219, 10, -4 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 64188, 10, -4 }, { 102604, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 103249, 10, -4 }, { 95278, 10, -4 }, { 78678, 10, -4 }, { 3554, 10, -3 }, { 2934, 10, -3 }, { 2314, 10, -3 }, { 5286, 10, -3 }, { 4666, 10, -3 }, { 4046, 10, -3 }, { 29132, 10, -4 }, { 120569, 10, -4 }, { 112599, 10, -4 }, { 90665, 10, -4 }, { 14643, 10, -4 }, { 1018, 10, -2 }, { 108024, 10, -4 }, { 1142, 10, -2 }, { 14643, 10, -4 }, { 122203, 10, -4 }, { 130663, 10, -4 }, { 128361, 10, -4 } }, y { { -29827, 10, -4 }, { 415, 10, -4 }, { -9827, 10, -4 }, { 15173, 10, -4 }, { -14552, 10, -4 }, { 173, 10, -4 }, { 5173, 10, -4 }, { -14827, 10, -4 }, { -14827, 10, -4 }, { 5173, 10, -4 }, { -24827, 10, -4 }, { 20173, 10, -4 }, { 20173, 10, -4 }, { -24827, 10, -4 }, { -948, 10, -3 }, { -14485, 10, -4 }, { -14619, 10, -4 }, { -948, 10, -3 }, { -30173, 10, -4 }, { -9518, 10, -4 }, { -25035, 10, -4 }, { 30173, 10, -4 }, { 30173, 10, -4 }, { -30173, 10, -4 }, { -9452, 10, -4 }, { -9585, 10, -4 }, { -14619, 10, -4 }, { -24485, 10, -4 }, { -25035, 10, -4 }, { -14418, 10, -4 }, { -2927, 10, -4 }, { 625, 10, -3 }, { -653, 10, -4 }, { -196, 10, -4 }, { 8273, 10, -4 }, { 10543, 10, -4 }, { 2125, 10, -3 }, { 14347, 10, -4 }, { 14347, 10, -4 }, { 2125, 10, -3 }, { -328, 10, -3 }, { -17606, 10, -4 }, { -328, 10, -3 }, { -36373, 10, -4 }, { -4754, 10, -4 }, { -4784, 10, -4 }, { -28156, 10, -4 }, { 30173, 10, -4 }, { 36373, 10, -4 }, { 30173, 10, -4 }, { 30173, 10, -4 }, { 36373, 10, -4 }, { 30173, 10, -4 }, { -36373, 10, -4 }, { -4687, 10, -4 }, { -4718, 10, -4 }, { -20752, 10, -4 }, { -11498, 10, -4 }, { -24509, 10, -4 }, { -30685, 10, -4 }, { -24461, 10, -4 }, { -28156, 10, -4 }, { -198, 10, -2 }, { -17498, 10, -4 }, { -9037, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 8, 9, 9, 11, 14, 15, 16, 17, 18, 19, 24, 27 }, aid2 { 10, 11, 15, 14, 18, 19, 24, 17, 28, 21, 27, 21, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 541, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07B20004000000000000000000000000000000000003C60 80000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A 1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[2-(diethylamino)-1-methyl-ethyl]-N-(2-methylbutyl)phen othiazine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[1-(diethylamino)propan-2-yl]-N-(2-methylbutyl)-2-pheno thiazinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[1-(diethylamino)propan-2-yl]-N-(2-methylbutyl)p henothiazine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[1-(diethylamino)propan-2-yl]-N-(2-methylbutyl)phenothi azine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[1-(diethylamino)propan-2-yl]-N-(2-methylbutyl)phenothi azine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[2-(diethylamino)-1-methyl-ethyl]-N-(2-methylbutyl)phen othiazine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H35N3OS/c1-6-18(4)16-26-25(29)20-13-14-24-22(1 5-20)28(19(5)17-27(7-2)8-3)21-11-9-10-12-23(21)30-24/h9-15,18-19H,6-8,16-17H2, 1-5H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JTXJKPJXTIDAIO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 59, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.25008392" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H35N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 609, 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 "425.25008392" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }