PC-Compounds ::= { { id { id cid 67922545 }, 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 }, 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, 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, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34 }, aid2 { 19, 20, 29, 35, 64, 36, 65, 35, 36, 10, 14, 16, 11, 12, 13, 29, 30, 56, 11, 15, 37, 38, 39, 17, 40, 41, 18, 42, 43, 19, 21, 44, 45, 46, 20, 22, 18, 47, 48, 23, 25, 24, 49, 27, 50, 26, 51, 26, 29, 28, 52, 53, 28, 54, 55, 31, 57, 58, 32, 59, 60, 61, 34, 35, 62, 36, 63 }, order { single, single, double, single, single, single, single, double, double, single, 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, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 15, below 37, parity any, type tetrahedral }, planar { left 33, ltop 35, lbottom 62, right 34, rtop 36, rbottom 63, 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 }, conformers { { x { { 32018, 10, -4 }, { 6728, 10, -3 }, { 75321, 10, -4 }, { 3202, 10, -3 }, { 66661, 10, -4 }, { 4068, 10, -3 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 75998, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 31448, 10, -4 }, { 15267, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 28358, 10, -4 }, { 18358, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 49617, 10, -4 }, { 58678, 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 }, { 58001, 10, -4 }, { 4934, 10, -3 }, { 66661, 10, -4 }, { 4068, 10, -3 }, { 37387, 10, -4 }, { 17252, 10, -4 }, { 21237, 10, -4 }, { 34548, 10, -4 }, { 37112, 10, -4 }, { 9603, 10, -4 }, { 12167, 10, -4 }, { 43778, 10, -4 }, { 46047, 10, -4 }, { 37578, 10, -4 }, { 32002, 10, -4 }, { 14713, 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 }, { 93343, 10, -4 }, { 107341, 10, -4 }, { 101936, 10, -4 }, { 58001, 10, -4 }, { 4934, 10, -3 }, { 8069, 10, -3 }, { 2665, 10, -3 } }, y { { 6546, 10, -4 }, { 36788, 10, -4 }, { 10217, 10, -3 }, { 10717, 10, -3 }, { 11717, 10, -3 }, { 9217, 10, -3 }, { 26546, 10, -4 }, { 51546, 10, -4 }, { 21821, 10, -4 }, { 36546, 10, -4 }, { 41546, 10, -4 }, { 57424, 10, -4 }, { 57424, 10, -4 }, { 21546, 10, -4 }, { 41546, 10, -4 }, { 21546, 10, -4 }, { 66935, 10, -4 }, { 66935, 10, -4 }, { 11546, 10, -4 }, { 11546, 10, -4 }, { 26893, 10, -4 }, { 26893, 10, -4 }, { 62, 10, -2 }, { 21754, 10, -4 }, { 62, 10, -2 }, { 11338, 10, -4 }, { 21754, 10, -4 }, { 11338, 10, -4 }, { 26788, 10, -4 }, { 26854, 10, -4 }, { 21888, 10, -4 }, { 26921, 10, -4 }, { 10217, 10, -3 }, { 10717, 10, -3 }, { 10717, 10, -3 }, { 10217, 10, -3 }, { 33446, 10, -4 }, { 42623, 10, -4 }, { 3572, 10, -3 }, { 52055, 10, -4 }, { 59946, 10, -4 }, { 59946, 10, -4 }, { 52055, 10, -4 }, { 36177, 10, -4 }, { 44646, 10, -4 }, { 46916, 10, -4 }, { 7195, 10, -3 }, { 7195, 10, -3 }, { 33092, 10, -4 }, { 33092, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 8217, 10, -4 }, { 24875, 10, -4 }, { 8217, 10, -4 }, { 15621, 10, -4 }, { 31619, 10, -4 }, { 31588, 10, -4 }, { 15688, 10, -4 }, { 23842, 10, -4 }, { 33121, 10, -4 }, { 9597, 10, -3 }, { 11337, 10, -3 }, { 10527, 10, -3 }, { 10407, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 10, 14, 14, 16, 16, 19, 20, 21, 22, 23, 24, 25, 27, 33 }, aid2 { 15, 19, 21, 20, 22, 23, 25, 24, 27, 26, 26, 28, 28, 34 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 705, 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 8 }, { 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 3 }, { 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 8 }, { 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 '00000371E07B38004000000000000000000000000001000000003C60 80000000000000B14000001E04100800000C28C1D80432C983C00208880225D25800820000250A 1008889D0864C8086472E09591943108609600E8D9871C88008E10000040000001002000008000 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-allyl-10-[2-(2,5-dihydropyrrol-1-yl)-1-methyl-ethyl]phen othiazine-2-carboxamide;but-2-enedioic acid" }, { 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 "but-2-enedioic acid;10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-N-prop-2-enyl-2-phenothiazine carboxamide" }, { 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 "but-2-enedioic acid;10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-N-prop-2-enylphenothia zine-2-carboxamide" }, { 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 "but-2-enedioic acid;10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-N-prop-2-enylphenothiazine-2- carboxamide" }, { 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 "but-2-enedioic acid;10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-N-prop-2-enyl-phenothiazine-2 -carboxamide" }, { 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-allyl-10-[1-methyl-2-(3-pyrrolin-1-yl)ethyl]phenothiazin e-2-carboxamide;but-2-enedioic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H25N3OS.C4H4O4/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;5-3(6)1-2-4(7)8/h3-11 ,15,17H,1,12-14,16H2,2H3,(H,24,27);1-2H,(H,5,6)(H,7,8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DXHKFOCWEZIOAZ-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 "507.18279221" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CN1CC=CC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C.C(=CC( =O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CN1CC=CC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C.C(=CC( =O)O)C(=O)O" }, { 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 { 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 "507.18279221" } }, count { heavy-atom 36, 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 } } }