PC-Compounds ::= { { id { id cid 70675790 }, 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 { s, f, f, f, o, o, o, n, 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 }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 20, 25, 34, 34, 34, 27, 28, 35, 35, 12, 13, 16, 17, 18, 19, 14, 15, 44, 22, 26, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 21, 23, 27, 45, 46, 28, 47, 48, 29, 31, 21, 22, 49, 24, 24, 50, 32, 26, 29, 30, 51, 52, 53, 54, 55, 31, 33, 56, 57, 58, 59, 60, 61, 62, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 { { 58723, 10, -4 }, { 45733, 10, -4 }, { 49393, 10, -4 }, { 59393, 10, -4 }, { 614, 10, -3 }, { 71714, 10, -4 }, { 63053, 10, -4 }, { 94024, 10, -4 }, { 23422, 10, -4 }, { 111306, 10, -4 }, { 58723, 10, -4 }, { 93986, 10, -4 }, { 102704, 10, -4 }, { 102627, 10, -4 }, { 111345, 10, -4 }, { 85384, 10, -4 }, { 14742, 10, -4 }, { 2346, 10, -3 }, { 32063, 10, -4 }, { 67384, 10, -4 }, { 76323, 10, -4 }, { 67384, 10, -4 }, { 85384, 10, -4 }, { 76323, 10, -4 }, { 50063, 10, -4 }, { 50063, 10, -4 }, { 6102, 10, -4 }, { 1482, 10, -3 }, { 41124, 10, -4 }, { 41124, 10, -4 }, { 32063, 10, -4 }, { 76207, 10, -4 }, { 41239, 10, -4 }, { 54393, 10, -4 }, { 63053, 10, -4 }, { 87884, 10, -4 }, { 91843, 10, -4 }, { 106708, 10, -4 }, { 98737, 10, -4 }, { 98623, 10, -4 }, { 106594, 10, -4 }, { 117446, 10, -4 }, { 113488, 10, -4 }, { 116664, 10, -4 }, { 1871, 10, -3 }, { 10739, 10, -4 }, { 25604, 10, -4 }, { 29562, 10, -4 }, { 76251, 10, -4 }, { 90741, 10, -4 }, { 3959, 10, -4 }, { 0, 10, 0 }, { 10853, 10, -4 }, { 18823, 10, -4 }, { 41195, 10, -4 }, { 26706, 10, -4 }, { 82407, 10, -4 }, { 76136, 10, -4 }, { 70008, 10, -4 }, { 47439, 10, -4 }, { 41311, 10, -4 }, { 3504, 10, -3 } }, y { { 2004, 10, -3 }, { 80464, 10, -4 }, { 94125, 10, -4 }, { 76804, 10, -4 }, { 9731, 10, -4 }, { 85464, 10, -4 }, { 100464, 10, -4 }, { 19798, 10, -4 }, { 19798, 10, -4 }, { 9731, 10, -4 }, { 4004, 10, -3 }, { 9798, 10, -4 }, { 24765, 10, -4 }, { 4765, 10, -4 }, { 19731, 10, -4 }, { 24831, 10, -4 }, { 24765, 10, -4 }, { 9798, 10, -4 }, { 24831, 10, -4 }, { 2504, 10, -3 }, { 19693, 10, -4 }, { 3504, 10, -3 }, { 35248, 10, -4 }, { 40386, 10, -4 }, { 2504, 10, -3 }, { 3504, 10, -3 }, { 19731, 10, -4 }, { 4765, 10, -4 }, { 19693, 10, -4 }, { 40386, 10, -4 }, { 35248, 10, -4 }, { 50386, 10, -4 }, { 50386, 10, -4 }, { 85464, 10, -4 }, { 90464, 10, -4 }, { 10898, 10, -4 }, { 398, 10, -3 }, { 29499, 10, -4 }, { 2953, 10, -3 }, { 31, 10, -4 }, { 0, 10, 0 }, { 18631, 10, -4 }, { 25549, 10, -4 }, { 6611, 10, -4 }, { 2953, 10, -3 }, { 29499, 10, -4 }, { 398, 10, -3 }, { 10898, 10, -4 }, { 13493, 10, -4 }, { 38368, 10, -4 }, { 25549, 10, -4 }, { 18631, 10, -4 }, { 0, 10, 0 }, { 31, 10, -4 }, { 13493, 10, -4 }, { 38368, 10, -4 }, { 50457, 10, -4 }, { 56585, 10, -4 }, { 50314, 10, -4 }, { 50314, 10, -4 }, { 56585, 10, -4 }, { 50457, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 16, 16, 19, 19, 20, 22, 23, 25, 25, 26, 30 }, aid2 { 20, 25, 22, 26, 21, 23, 29, 31, 21, 24, 24, 26, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 82, 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 "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 "2021.10.14" }, value binary '00000371E07BB1804000000000000000000000000000000000003C58 81020000000000810000001F04100000000C08E1D81632C983C00408A80324F24C00820000210A 1000889C3864980A6022E0919197200C609000F8C8071080000E000080C0200201000001018040 040200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidene-phenothiazin-3 -yl)morpholine;2,2,2-trifluoroacetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1,9-dimethyl-7-(1-piperazin-1-iumylidene)-3-phenothiazi nyl]morpholine;2,2,2-trifluoroacetate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3- yl)morpholine;2,2,2-trifluoroacetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3- yl)morpholine;2,2,2-trifluoroacetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidene-phenothiazin-3 -yl)morpholine;2,2,2-tris(fluoranyl)ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidene-phenothiazin-3 -yl)morpholine;2,2,2-trifluoroacetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H27N4OS.C2HF3O2/c1-15-11-17(25-5-3-23-4-6-25)1 3-19-21(15)24-22-16(2)12-18(14-20(22)28-19)26-7-9-27-10-8-26;3-2(4,5)1(6)7/h11 -14,23H,3-10H2,1-2H3;(H,6,7)/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QUOBOAVYZROVND-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "508.17559640" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H27F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "508.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC2=C1N=C3C(=CC(=[N+]4CCNCC4)C=C3S2)C)N5CCOCC5.C(= O)(C(F)(F)F)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC2=C1N=C3C(=CC(=[N+]4CCNCC4)C=C3S2)C)N5CCOCC5.C(= O)(C(F)(F)F)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "508.17559640" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }