PC-Compounds ::= { { id { id cid 14536601 }, 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 }, 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, 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, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 64, 12, 13, 25, 7, 9, 10, 8, 15, 18, 24, 25, 56, 8, 11, 31, 32, 33, 12, 14, 13, 17, 34, 35, 36, 19, 23, 16, 37, 26, 38, 39, 22, 25, 27, 40, 41, 42, 43, 22, 44, 21, 29, 30, 45, 24, 46, 47, 48, 28, 49, 50, 51, 52, 53, 54, 28, 55, 57, 58, 59, 60, 61, 62, 63 }, 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, double, double, single, single, 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, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 31, 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 }, 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 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 49617, 10, -4 }, { 14697, 10, -4 }, { 58678, 10, -4 }, { 14418, 10, -4 }, { 32018, 10, -4 }, { 49617, 10, -4 }, { 10196, 10, -3 }, { 93319, 10, -4 }, { 58678, 10, -4 }, { 14418, 10, -4 }, { 84639, 10, -4 }, { 67319, 10, -4 }, { 14697, 10, -4 }, { 5357, 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 }, { 49546, 10, -4 }, { 8591, 10, -4 }, { 12577, 10, -4 }, { 1449, 10, -3 }, { 35118, 10, -4 }, { 37387, 10, -4 }, { 28918, 10, -4 }, { 49546, 10, -4 }, { 107317, 10, -4 }, { 89352, 10, -4 }, { 97322, 10, -4 }, { 64035, 10, -4 }, { 1449, 10, -3 }, { 88606, 10, -4 }, { 80636, 10, -4 }, { 20897, 10, -4 }, { 14697, 10, -4 }, { 8497, 10, -4 }, { 0, 10, 0 }, { 76022, 10, -4 }, { 0, 10, 0 }, { 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 }, { 31882, 10, -4 }, { 62123, 10, -4 }, { 51882, 10, -4 }, { 76882, 10, -4 }, { 47157, 10, -4 }, { 61882, 10, -4 }, { 66882, 10, -4 }, { 46882, 10, -4 }, { 46882, 10, -4 }, { 66882, 10, -4 }, { 36882, 10, -4 }, { 36882, 10, -4 }, { 52228, 10, -4 }, { 81882, 10, -4 }, { 4709, 10, -3 }, { 52228, 10, -4 }, { 81882, 10, -4 }, { 31535, 10, -4 }, { 52257, 10, -4 }, { 47224, 10, -4 }, { 36674, 10, -4 }, { 31535, 10, -4 }, { 5219, 10, -3 }, { 52123, 10, -4 }, { 91882, 10, -4 }, { 4709, 10, -3 }, { 36674, 10, -4 }, { 4729, 10, -3 }, { 62257, 10, -4 }, { 58782, 10, -4 }, { 67959, 10, -4 }, { 61056, 10, -4 }, { 61513, 10, -4 }, { 69982, 10, -4 }, { 72251, 10, -4 }, { 58428, 10, -4 }, { 82959, 10, -4 }, { 76056, 10, -4 }, { 58428, 10, -4 }, { 76513, 10, -4 }, { 84982, 10, -4 }, { 87251, 10, -4 }, { 25336, 10, -4 }, { 55378, 10, -4 }, { 42459, 10, -4 }, { 4249, 10, -3 }, { 33553, 10, -4 }, { 25336, 10, -4 }, { 56955, 10, -4 }, { 56924, 10, -4 }, { 91882, 10, -4 }, { 98082, 10, -4 }, { 91882, 10, -4 }, { 50211, 10, -4 }, { 40957, 10, -4 }, { 33553, 10, -4 }, { 41909, 10, -4 }, { 44211, 10, -4 }, { 52672, 10, -4 }, { 62281, 10, -4 }, { 68457, 10, -4 }, { 62233, 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, 12, 13, 14, 16, 17, 19, 23, 27 }, aid2 { 11, 12, 14, 13, 17, 19, 23, 16, 22, 27, 22, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 528, 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 8 }, { 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-[ethyl(methyl)amino]-1-methyl-ethyl]-N-isopentyl-phe nothiazine-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-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)-2 -phenothiazinecarboxamide;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-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylb utyl)phenothiazine-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-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)ph enothiazine-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-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)ph enothiazine-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-[ethyl(methyl)amino]-1-methyl-ethyl]-N-isoamyl-pheno thiazine-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/C24H33N3OS.ClH/c1-6-26(5)16-18(4)27-20-9-7-8-10-2 2(20)29-23-12-11-19(15-21(23)27)24(28)25-14-13-17(2)3;/h7-12,15,17-18H,6,13-14 ,16H2,1-5H3,(H,25,28);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IXCSILKKWZGECE-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 "447.2111116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H34ClN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN(C)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(C)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 "447.2111116" } }, count { heavy-atom 30, 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 } } }