PC-Compounds ::= { { id { id cid 67827161 }, 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 }, 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, 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 }, aid2 { 59, 16, 17, 26, 7, 8, 9, 12, 14, 15, 26, 27, 51, 12, 30, 31, 10, 32, 33, 11, 34, 35, 11, 37, 38, 39, 40, 13, 36, 41, 42, 43, 16, 18, 17, 19, 21, 22, 20, 44, 24, 45, 23, 26, 23, 46, 25, 47, 48, 25, 49, 50, 28, 52, 53, 29, 54, 55, 56, 57, 58 }, 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 } }, stereo { tetrahedral { center 12, above 5, top 7, bottom 13, below 36, 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 }, conformers { { x { { 48659, 10, -4 }, { 32018, 10, -4 }, { 6728, 10, -3 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 75998, 10, -4 }, { 23358, 10, -4 }, { 31448, 10, -4 }, { 15267, 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 }, { 17252, 10, -4 }, { 21237, 10, -4 }, { 34548, 10, -4 }, { 37112, 10, -4 }, { 9603, 10, -4 }, { 12167, 10, -4 }, { 37387, 10, -4 }, { 34422, 10, -4 }, { 27709, 10, -4 }, { 19006, 10, -4 }, { 12293, 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 }, { 76022, 10, -4 }, { 88606, 10, -4 }, { 80636, 10, -4 }, { 89352, 10, -4 }, { 97322, 10, -4 }, { 10508, 10, -3 }, { 107317, 10, -4 }, { 98839, 10, -4 }, { 58659, 10, -4 } }, y { { 0, 10, 0 }, { 31882, 10, -4 }, { 62123, 10, -4 }, { 76882, 10, -4 }, { 51882, 10, -4 }, { 47157, 10, -4 }, { 66882, 10, -4 }, { 8276, 10, -3 }, { 8276, 10, -3 }, { 9227, 10, -3 }, { 9227, 10, -3 }, { 61882, 10, -4 }, { 66882, 10, -4 }, { 46882, 10, -4 }, { 46882, 10, -4 }, { 36882, 10, -4 }, { 36882, 10, -4 }, { 52228, 10, -4 }, { 52228, 10, -4 }, { 4709, 10, -3 }, { 31535, 10, -4 }, { 31535, 10, -4 }, { 36674, 10, -4 }, { 4709, 10, -3 }, { 36674, 10, -4 }, { 52123, 10, -4 }, { 5219, 10, -3 }, { 47224, 10, -4 }, { 52257, 10, -4 }, { 67959, 10, -4 }, { 61056, 10, -4 }, { 7739, 10, -3 }, { 85282, 10, -4 }, { 85282, 10, -4 }, { 7739, 10, -3 }, { 58782, 10, -4 }, { 93559, 10, -4 }, { 98436, 10, -4 }, { 98436, 10, -4 }, { 93559, 10, -4 }, { 61513, 10, -4 }, { 69982, 10, -4 }, { 72251, 10, -4 }, { 58428, 10, -4 }, { 58428, 10, -4 }, { 25336, 10, -4 }, { 25336, 10, -4 }, { 33553, 10, -4 }, { 50211, 10, -4 }, { 33553, 10, -4 }, { 40957, 10, -4 }, { 56955, 10, -4 }, { 56924, 10, -4 }, { 42459, 10, -4 }, { 4249, 10, -3 }, { 469, 10, -2 }, { 55378, 10, -4 }, { 57614, 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 { 524, 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 "2021.05.07" }, 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 '00000371E07B20004400000000000000000000000001600000003C60 80000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A 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 "10-(1-methyl-2-pyrrolidin-1-yl-ethyl)-N-propyl-phenothiazi ne-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-propyl-10-[1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazin ecarboxamide;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-propyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothia zine-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-propyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-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-propyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-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 "10-(1-methyl-2-pyrrolidino-ethyl)-N-propyl-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/C23H29N3OS.ClH/c1-3-12-24-23(27)18-10-11-22-20(15 -18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22;/h4-5,8-11,15,17H,3,6-7, 12-14,16H2,1-2H3,(H,24,27);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VZVNQTBWGIMVRJ-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 "431.1798115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H30ClN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=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 "CCCNC(=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 "431.1798115" } }, count { heavy-atom 29, 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 } } }