PC-Compounds ::= { { id { id cid 67927917 }, 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, 66, 67 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 67, 14, 15, 28, 7, 9, 10, 8, 12, 13, 26, 28, 60, 8, 11, 32, 33, 34, 14, 16, 15, 17, 35, 36, 37, 20, 38, 39, 21, 40, 41, 19, 22, 18, 42, 27, 43, 23, 28, 23, 44, 45, 46, 47, 48, 49, 50, 29, 51, 52, 25, 30, 31, 53, 26, 54, 55, 56, 57, 29, 58, 59, 61, 62, 63, 64, 65, 66 }, order { single, 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, double, single, single, single, single, 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 7, above 4, top 8, bottom 11, below 32, 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, 66, 67 }, conformers { { x { { 5301, 10, -3 }, { 32018, 10, -4 }, { 6728, 10, -3 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 75998, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 14697, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 58678, 10, -4 }, { 49617, 10, -4 }, { 14697, 10, -4 }, { 32018, 10, -4 }, { 14418, 10, -4 }, { 58678, 10, -4 }, { 10196, 10, -3 }, { 93319, 10, -4 }, { 84639, 10, -4 }, { 5357, 10, -4 }, { 67319, 10, -4 }, { 5357, 10, -4 }, { 110639, 10, -4 }, { 101921, 10, -4 }, { 37387, 10, -4 }, { 17252, 10, -4 }, { 21237, 10, -4 }, { 43778, 10, -4 }, { 46047, 10, -4 }, { 37578, 10, -4 }, { 8591, 10, -4 }, { 12577, 10, -4 }, { 34138, 10, -4 }, { 38124, 10, -4 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 20897, 10, -4 }, { 14697, 10, -4 }, { 8497, 10, -4 }, { 38218, 10, -4 }, { 32018, 10, -4 }, { 25818, 10, -4 }, { 1449, 10, -3 }, { 64035, 10, -4 }, { 107317, 10, -4 }, { 89352, 10, -4 }, { 97322, 10, -4 }, { 88606, 10, -4 }, { 80636, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 76022, 10, -4 }, { 10756, 10, -3 }, { 11602, 10, -3 }, { 113718, 10, -4 }, { 108121, 10, -4 }, { 101897, 10, -4 }, { 95721, 10, -4 }, { 6301, 10, -3 } }, y { { 0, 10, 0 }, { 31871, 10, -4 }, { 62113, 10, -4 }, { 51871, 10, -4 }, { 76871, 10, -4 }, { 47146, 10, -4 }, { 61871, 10, -4 }, { 66871, 10, -4 }, { 46871, 10, -4 }, { 46871, 10, -4 }, { 66871, 10, -4 }, { 81871, 10, -4 }, { 81871, 10, -4 }, { 36871, 10, -4 }, { 36871, 10, -4 }, { 52218, 10, -4 }, { 52218, 10, -4 }, { 4708, 10, -3 }, { 31525, 10, -4 }, { 91871, 10, -4 }, { 91871, 10, -4 }, { 31525, 10, -4 }, { 36663, 10, -4 }, { 52246, 10, -4 }, { 47213, 10, -4 }, { 5218, 10, -3 }, { 4708, 10, -3 }, { 52113, 10, -4 }, { 36663, 10, -4 }, { 4728, 10, -3 }, { 62246, 10, -4 }, { 58771, 10, -4 }, { 67948, 10, -4 }, { 61045, 10, -4 }, { 61502, 10, -4 }, { 69971, 10, -4 }, { 72241, 10, -4 }, { 82948, 10, -4 }, { 76045, 10, -4 }, { 76045, 10, -4 }, { 82948, 10, -4 }, { 58418, 10, -4 }, { 58418, 10, -4 }, { 25325, 10, -4 }, { 91871, 10, -4 }, { 98071, 10, -4 }, { 91871, 10, -4 }, { 91871, 10, -4 }, { 98071, 10, -4 }, { 91871, 10, -4 }, { 25325, 10, -4 }, { 33543, 10, -4 }, { 55367, 10, -4 }, { 42448, 10, -4 }, { 42479, 10, -4 }, { 56944, 10, -4 }, { 56914, 10, -4 }, { 502, 10, -2 }, { 33543, 10, -4 }, { 40946, 10, -4 }, { 41899, 10, -4 }, { 44201, 10, -4 }, { 52661, 10, -4 }, { 6227, 10, -3 }, { 68446, 10, -4 }, { 62222, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 9, 10, 10, 14, 15, 16, 17, 18, 19, 22, 27 }, aid2 { 11, 14, 16, 15, 17, 19, 22, 18, 27, 23, 23, 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 { 539, 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 2 }, { 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 '00000371F07B20004400000000000000000000000000000000003C60 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-isopentyl-phenothia zine-2-carboxamide;hydrochloride" }, { 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-(3-methylbutyl)-2-pheno thiazinecarboxamide;hydrochloride" }, { 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-(3-methylbutyl)p henothiazine-2-carboxamide;hydrochloride" }, { 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-(3-methylbutyl)phenothi azine-2-carboxamide;hydrochloride" }, { 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-(3-methylbutyl)phenothi azine-2-carboxamide;hydrochloride" }, { 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-isoamyl-phenothiazi ne-2-carboxamide;hydrochloride" }, { 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.ClH/c1-6-27(7-2)17-19(5)28-21-10-8-9-1 1-23(21)30-24-13-12-20(16-22(24)28)25(29)26-15-14-18(3)4;/h8-13,16,18-19H,6-7, 14-15,17H2,1-5H3,(H,26,29);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HCVLJLFEUVBFDK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.2267616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H36ClN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN(CC)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(C)C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN(CC)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(C)C.Cl" }, { 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 "461.2267616" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }