PC-Compounds ::= { { id { id cid 19822667 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 62, 16, 17, 26, 7, 8, 9, 12, 14, 15, 26, 27, 55, 10, 33, 34, 11, 35, 36, 12, 31, 32, 11, 37, 38, 39, 40, 13, 41, 42, 43, 44, 16, 18, 17, 19, 21, 22, 20, 45, 24, 46, 23, 26, 23, 47, 25, 48, 49, 25, 50, 51, 28, 53, 54, 29, 30, 52, 56, 57, 58, 59, 60, 61 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 9, bottom 13, below 41, 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 }, conformers { { x { { 48659, 10, -4 }, { 32018, 10, -4 }, { 6728, 10, -3 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 75998, 10, -4 }, { 31448, 10, -4 }, { 15267, 10, -4 }, { 23358, 10, -4 }, { 28358, 10, -4 }, { 18358, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 58678, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 67319, 10, -4 }, { 84639, 10, -4 }, { 93319, 10, -4 }, { 10196, 10, -3 }, { 93357, 10, -4 }, { 17252, 10, -4 }, { 21237, 10, -4 }, { 34548, 10, -4 }, { 37112, 10, -4 }, { 9603, 10, -4 }, { 12167, 10, -4 }, { 34422, 10, -4 }, { 27709, 10, -4 }, { 19006, 10, -4 }, { 12293, 10, -4 }, { 37387, 10, -4 }, { 43778, 10, -4 }, { 46047, 10, -4 }, { 37578, 10, -4 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 64035, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 93295, 10, -4 }, { 88606, 10, -4 }, { 80636, 10, -4 }, { 76022, 10, -4 }, { 10508, 10, -3 }, { 107317, 10, -4 }, { 98839, 10, -4 }, { 87157, 10, -4 }, { 93381, 10, -4 }, { 99557, 10, -4 }, { 58659, 10, -4 } }, y { { 0, 10, 0 }, { 31871, 10, -4 }, { 62113, 10, -4 }, { 76871, 10, -4 }, { 51871, 10, -4 }, { 47146, 10, -4 }, { 82749, 10, -4 }, { 82749, 10, -4 }, { 66871, 10, -4 }, { 9226, 10, -3 }, { 9226, 10, -3 }, { 61871, 10, -4 }, { 66871, 10, -4 }, { 46871, 10, -4 }, { 46871, 10, -4 }, { 36871, 10, -4 }, { 36871, 10, -4 }, { 52218, 10, -4 }, { 52218, 10, -4 }, { 4708, 10, -3 }, { 31525, 10, -4 }, { 31525, 10, -4 }, { 36663, 10, -4 }, { 4708, 10, -3 }, { 36663, 10, -4 }, { 52113, 10, -4 }, { 5218, 10, -3 }, { 47213, 10, -4 }, { 52246, 10, -4 }, { 37213, 10, -4 }, { 67948, 10, -4 }, { 61045, 10, -4 }, { 7738, 10, -3 }, { 85271, 10, -4 }, { 85271, 10, -4 }, { 7738, 10, -3 }, { 93549, 10, -4 }, { 98426, 10, -4 }, { 98426, 10, -4 }, { 93549, 10, -4 }, { 58771, 10, -4 }, { 61502, 10, -4 }, { 69971, 10, -4 }, { 72241, 10, -4 }, { 58418, 10, -4 }, { 58418, 10, -4 }, { 25325, 10, -4 }, { 25325, 10, -4 }, { 33543, 10, -4 }, { 502, 10, -2 }, { 33543, 10, -4 }, { 53413, 10, -4 }, { 56944, 10, -4 }, { 56914, 10, -4 }, { 40946, 10, -4 }, { 46889, 10, -4 }, { 55367, 10, -4 }, { 57604, 10, -4 }, { 37189, 10, -4 }, { 31013, 10, -4 }, { 37237, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 24 }, aid2 { 13, 16, 18, 17, 19, 21, 22, 20, 24, 23, 23, 25, 25 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 55, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07B20004400000000000000000000000001600000003C60 80000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A 1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-isobutyl-10-(1-methyl-2-pyrrolidin-1-yl-ethyl)phenothiaz ine-2-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylpropyl)-10-[1-(1-pyrrolidinyl)propan-2-yl]-2-ph enothiazinecarboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl )phenothiazine-2-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenot hiazine-2-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenot hiazine-2-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-isobutyl-10-(1-methyl-2-pyrrolidino-ethyl)phenothiazine- 2-carboxamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H31N3OS.ClH/c1-17(2)15-25-24(28)19-10-11-23-21 (14-19)27(18(3)16-26-12-6-7-13-26)20-8-4-5-9-22(20)29-23;/h4-5,8-11,14,17-18H, 6-7,12-13,15-16H2,1-3H3,(H,25,28);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VNIWNCQSOGQPPL-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 "445.1954615" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H32ClN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "445.1954615" } }, 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 } } }