PC-Compounds ::= { { id { id cid 67927925 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { s, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36 }, aid2 { 17, 18, 31, 37, 76, 38, 77, 37, 38, 10, 12, 13, 11, 15, 16, 30, 31, 67, 11, 14, 39, 40, 41, 17, 19, 18, 20, 42, 43, 44, 23, 45, 46, 24, 47, 48, 22, 25, 21, 49, 29, 50, 26, 31, 26, 51, 52, 53, 54, 55, 56, 57, 32, 58, 59, 28, 30, 60, 61, 33, 34, 62, 32, 63, 64, 65, 66, 68, 69, 70, 71, 72, 73, 36, 37, 74, 38, 75 }, order { single, single, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 39, parity any, type tetrahedral }, planar { left 35, ltop 37, lbottom 74, right 36, rtop 38, rbottom 75, parity any, type planar } }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 32018, 10, -4 }, { 6728, 10, -3 }, { 3636, 10, -3 }, { 79661, 10, -4 }, { 4502, 10, -3 }, { 71001, 10, -4 }, { 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 }, { 93319, 10, -4 }, { 10196, 10, -3 }, { 5357, 10, -4 }, { 84639, 10, -4 }, { 67319, 10, -4 }, { 5357, 10, -4 }, { 110639, 10, -4 }, { 101921, 10, -4 }, { 5368, 10, -3 }, { 6234, 10, -3 }, { 4502, 10, -3 }, { 71001, 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 }, { 89352, 10, -4 }, { 97322, 10, -4 }, { 107317, 10, -4 }, { 0, 10, 0 }, { 88606, 10, -4 }, { 80636, 10, -4 }, { 0, 10, 0 }, { 76022, 10, -4 }, { 10756, 10, -3 }, { 11602, 10, -3 }, { 113718, 10, -4 }, { 108121, 10, -4 }, { 101897, 10, -4 }, { 95721, 10, -4 }, { 5368, 10, -3 }, { 6234, 10, -3 }, { 3099, 10, -3 }, { 8503, 10, -3 } }, y { { 6546, 10, -4 }, { 36788, 10, -4 }, { 10796, 10, -3 }, { 10296, 10, -3 }, { 9296, 10, -3 }, { 11796, 10, -3 }, { 26546, 10, -4 }, { 51546, 10, -4 }, { 21821, 10, -4 }, { 36546, 10, -4 }, { 41546, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 41546, 10, -4 }, { 56546, 10, -4 }, { 56546, 10, -4 }, { 11546, 10, -4 }, { 11546, 10, -4 }, { 26893, 10, -4 }, { 26893, 10, -4 }, { 21754, 10, -4 }, { 62, 10, -2 }, { 66546, 10, -4 }, { 66546, 10, -4 }, { 62, 10, -2 }, { 11338, 10, -4 }, { 21888, 10, -4 }, { 26921, 10, -4 }, { 21754, 10, -4 }, { 26854, 10, -4 }, { 26788, 10, -4 }, { 11338, 10, -4 }, { 21955, 10, -4 }, { 36921, 10, -4 }, { 10796, 10, -3 }, { 10296, 10, -3 }, { 10296, 10, -3 }, { 10796, 10, -3 }, { 33446, 10, -4 }, { 42623, 10, -4 }, { 3572, 10, -3 }, { 36177, 10, -4 }, { 44646, 10, -4 }, { 46916, 10, -4 }, { 57623, 10, -4 }, { 5072, 10, -3 }, { 5072, 10, -3 }, { 57623, 10, -4 }, { 33092, 10, -4 }, { 33092, 10, -4 }, { 0, 10, 0 }, { 66546, 10, -4 }, { 72746, 10, -4 }, { 66546, 10, -4 }, { 66546, 10, -4 }, { 72746, 10, -4 }, { 66546, 10, -4 }, { 0, 10, 0 }, { 8217, 10, -4 }, { 17123, 10, -4 }, { 17154, 10, -4 }, { 30042, 10, -4 }, { 24875, 10, -4 }, { 31619, 10, -4 }, { 31588, 10, -4 }, { 8217, 10, -4 }, { 15621, 10, -4 }, { 16573, 10, -4 }, { 18875, 10, -4 }, { 27336, 10, -4 }, { 36945, 10, -4 }, { 43121, 10, -4 }, { 36897, 10, -4 }, { 11416, 10, -3 }, { 9676, 10, -3 }, { 10486, 10, -3 }, { 10606, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 10, 12, 12, 13, 13, 17, 18, 19, 20, 21, 22, 25, 29, 35 }, aid2 { 14, 17, 19, 18, 20, 22, 25, 21, 29, 26, 26, 32, 32, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 658, 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 8 }, { 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 3 }, { 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 11 }, { 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 '00000371F07B38004000000000000000000000000000000000003C60 80000000000000B14000001E04100800000D28C1D80432C983C00208880225D25800820000250A 1008889D0864C8086472E09591943108609600E8D9871C88008E10000040000001002000008000 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 "but-2-enedioic acid;10-[2-(diethylamino)-1-methyl-ethyl]-N-isopentyl-phenothiazine-2-carboxa mide" }, { 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 "but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)-2-phenothiazinecarbox amide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)phenothiazine-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 "but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbox amide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbox amide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "but-2-enedioic acid;10-[2-(diethylamino)-1-methyl-ethyl]-N-isoamyl-phenothiazine-2-carboxami de" }, { 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.C4H4O4/c1-6-27(7-2)17-19(5)28-21-10-8- 9-11-23(21)30-24-13-12-20(16-22(24)28)25(29)26-15-14-18(3)4;5-3(6)1-2-4(7)8/h8 -13,16,18-19H,6-7,14-15,17H2,1-5H3,(H,26,29);1-2H,(H,5,6)(H,7,8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DRMMFPPTPDUALX-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 "541.26104253" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H39N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "541.7" }, { 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.C(=C C(=O)O)C(=O)O" }, { 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.C(=C C(=O)O)C(=O)O" }, { 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 { 136, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "541.26104253" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }