PC-Compounds ::= { { id { id cid 5566 }, 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 }, element { s, f, f, f, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 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, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 18, 19, 28, 28, 28, 8, 9, 10, 11, 12, 15, 14, 16, 17, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 18, 20, 19, 21, 23, 24, 22, 46, 26, 47, 25, 28, 25, 48, 27, 49, 50, 27, 51, 52 }, order { 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, 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 } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 107243, 10, -4 }, { 103636, 10, -4 }, { 93569, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 45702, 10, -4 }, { 89962, 10, -4 }, { 80901, 10, -4 }, { 45702, 10, -4 }, { 89962, 10, -4 }, { 36641, 10, -4 }, { 36641, 10, -4 }, { 98602, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 80829, 10, -4 }, { 45773, 10, -4 }, { 80829, 10, -4 }, { 45773, 10, -4 }, { 95319, 10, -4 }, { 31284, 10, -4 }, { 31284, 10, -4 } }, y { { -32327, 10, -4 }, { -7052, 10, -4 }, { -20726, 10, -4 }, { -3444, 10, -4 }, { 17673, 10, -4 }, { 27673, 10, -4 }, { -12327, 10, -4 }, { 27673, 10, -4 }, { 12673, 10, -4 }, { 12673, 10, -4 }, { 32673, 10, -4 }, { 17673, 10, -4 }, { 2673, 10, -4 }, { -2327, 10, -4 }, { 32673, 10, -4 }, { -17327, 10, -4 }, { -17327, 10, -4 }, { -27327, 10, -4 }, { -27327, 10, -4 }, { -1198, 10, -3 }, { -1198, 10, -3 }, { -17118, 10, -4 }, { -32673, 10, -4 }, { -32673, 10, -4 }, { -27535, 10, -4 }, { -17118, 10, -4 }, { -27535, 10, -4 }, { -12085, 10, -4 }, { 26597, 10, -4 }, { 33499, 10, -4 }, { 7924, 10, -4 }, { 7924, 10, -4 }, { 11597, 10, -4 }, { 18499, 10, -4 }, { 37423, 10, -4 }, { 37423, 10, -4 }, { 1875, 10, -3 }, { 11847, 10, -4 }, { 375, 10, -3 }, { -3153, 10, -4 }, { -3403, 10, -4 }, { 3499, 10, -4 }, { 38043, 10, -4 }, { 35773, 10, -4 }, { 27304, 10, -4 }, { -578, 10, -3 }, { -578, 10, -3 }, { -38873, 10, -4 }, { -38873, 10, -4 }, { -30656, 10, -4 }, { -13998, 10, -4 }, { -30656, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 26 }, aid2 { 18, 20, 19, 21, 23, 24, 22, 26, 25, 25, 27, 27 } } } } } }, 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 { 51, 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 7 }, { 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 0 }, { 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 4 }, { 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 '00000371E07B01804000000000000000000000000000000000003C78 81000000000000B14000001D04000000000C08C1581432C183000008800224424000820000210A 1008881C086488086062E0D191942008608000E8C8071080000E10000040000001002000008000 000200000000000000'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 "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)p henothiazine" }, { 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 "10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)p henothiazine" }, { 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 "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)p henothiazine" }, { 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 "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)p henothiazine" }, { 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 "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)p henothiazine" }, { 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 "10-[3-(4-methylpiperazino)propyl]-2-(trifluoromethyl)pheno thiazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17- 5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZEWQUBUPAILYHI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.16430344" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24F3N3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F" }, { 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 { 35, 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 "407.16430344" } }, count { heavy-atom 28, 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 1, tautomers 1 } } }