PC-Compounds ::= { { id { id cid 72199981 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 25, 25, 26 }, aid2 { 20, 24, 24, 24, 9, 11, 12, 29, 8, 13, 14, 27, 9, 10, 28, 30, 31, 11, 32, 33, 34, 35, 36, 37, 38, 15, 39, 40, 16, 17, 18, 19, 20, 41, 21, 42, 23, 24, 25, 43, 22, 22, 44, 27, 26, 45, 26, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 9, below 28, parity counterclockwise, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 74128, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 64347, 10, -4 }, { 72437, 10, -4 }, { 79128, 10, -4 }, { 82788, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 58102, 10, -4 }, { 72839, 10, -4 }, { 63698, 10, -4 }, { 58147, 10, -4 }, { 69337, 10, -4 }, { 77453, 10, -4 }, { 83277, 10, -4 }, { 84144, 10, -4 }, { 85888, 10, -4 }, { 88158, 10, -4 }, { 79688, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 } }, y { { -225, 10, -2 }, { 175, 10, -2 }, { 3116, 10, -3 }, { 1384, 10, -3 }, { 24524, 10, -4 }, { 75, 10, -2 }, { -425, 10, -2 }, { 125, 10, -2 }, { 22445, 10, -4 }, { 8433, 10, -4 }, { 15864, 10, -4 }, { 29524, 10, -4 }, { 125, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { 15877, 10, -4 }, { 30589, 10, -4 }, { 28611, 10, -4 }, { 22445, 10, -4 }, { 3063, 10, -4 }, { 4788, 10, -4 }, { 11257, 10, -4 }, { 19508, 10, -4 }, { 24155, 10, -4 }, { 32624, 10, -4 }, { 34894, 10, -4 }, { 13577, 10, -4 }, { 6674, 10, -4 }, { -44, 10, -2 }, { -44, 10, -2 }, { 244, 10, -2 }, { -206, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { 487, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 23, 25 }, aid2 { 6, 16, 17, 18, 19, 20, 21, 23, 25, 22, 22, 26, 26 } } } } } }, charge 1, 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 { 546, 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 5 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B01800400000000000000000000000001600000003060 00000000000000014000001D02100000000C2AC1183432C083C00000900624424000A200002107 0008888008668808E022C1D391942008609000C8C80F1080800E88000000021100001000000004 220000000000000000'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 "2-chloro-4-[[(3S)-1-methylpyrrolidin-1-ium-3-yl]-[[2-(trif luoromethyl)phenyl]methyl]amino]benzonitrile" }, { 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 "2-chloro-4-[[(3S)-1-methyl-3-pyrrolidin-1-iumyl]-[[2-(trif luoromethyl)phenyl]methyl]amino]benzonitrile" }, { 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 "2-chloro-4-[[(3S)-1-methylpyrrolidin-1-ium-3-yl]-[[ 2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile" }, { 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 "2-chloro-4-[[(3S)-1-methylpyrrolidin-1-ium-3-yl]-[[2-(trif luoromethyl)phenyl]methyl]amino]benzonitrile" }, { 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 "2-chloranyl-4-[[(3S)-1-methylpyrrolidin-1-ium-3-yl]-[[2-(t rifluoromethyl)phenyl]methyl]amino]benzenecarbonitrile" }, { 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 "2-chloro-4-[[(3S)-1-methylpyrrolidin-1-ium-3-yl]-[2-(trifl uoromethyl)benzyl]amino]benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-2 5)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/p+1/ t17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HMOAZJHSXXENHE-KRWDZBQOSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.1297848" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20ClF3N3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[NH+]1CCC(C1)N(CC2=CC=CC=C2C(F)(F)F)C3=CC(=C(C=C3)C#N)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[NH+]1CC[C@@H](C1)N(CC2=CC=CC=C2C(F)(F)F)C3=CC(=C(C=C3)C# N)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 { 315, 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 "394.1297848" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }