PC-Compounds ::= { { id { id cid 70308058 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 6, 7, 9, 11, 5, 6, 8, 17, 7, 11, 18, 19, 20, 21, 22, 10, 23, 24, 25, 26, 27, 12, 13, 14, 28, 15, 29, 16, 30, 16, 31 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 6, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 11, below 18, parity any, 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 }, conformers { { x { { 2866, 10, -3 }, { 48147, 10, -4 }, { 50614, 10, -4 }, { 3732, 10, -3 }, { 46456, 10, -4 }, { 38366, 10, -4 }, { 53147, 10, -4 }, { 2866, 10, -3 }, { 52215, 10, -4 }, { 2866, 10, -3 }, { 48535, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 32121, 10, -4 }, { 41638, 10, -4 }, { 37718, 10, -4 }, { 32166, 10, -4 }, { 57296, 10, -4 }, { 58163, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 57879, 10, -4 }, { 54736, 10, -4 }, { 46551, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 } }, y { { -3308, 10, -3 }, { 23944, 10, -4 }, { -1171, 10, -3 }, { 1192, 10, -3 }, { 7853, 10, -4 }, { 21865, 10, -4 }, { 15284, 10, -4 }, { 692, 10, -3 }, { 3308, 10, -3 }, { -308, 10, -3 }, { -1929, 10, -4 }, { -808, 10, -3 }, { -808, 10, -3 }, { -1808, 10, -3 }, { -1808, 10, -3 }, { -2308, 10, -3 }, { 15297, 10, -4 }, { 3951, 10, -4 }, { 28031, 10, -4 }, { 21865, 10, -4 }, { 10677, 10, -4 }, { 18928, 10, -4 }, { 12746, 10, -4 }, { 5843, 10, -4 }, { 30558, 10, -4 }, { 38744, 10, -4 }, { 35602, 10, -4 }, { -498, 10, -3 }, { -498, 10, -3 }, { -2118, 10, -3 }, { -2118, 10, -3 } }, style { annotation { wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 10, 10, 12, 13, 14, 15 }, aid2 { 8, 11, 12, 13, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 275, 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 2 }, { 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 0 }, { 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 2 }, { 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 '00000371C07300000400000000000000000000000001600000003000 00000000000000010000001C02000000000D02C118243200830000009006204200000200002005 0008880008028808A02281931084200020800088880F1080C00E84000000000000000800000000 000000000000000000'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 "(4R)-4-[(4-chlorophenyl)methyl]-1-methyl-pyrrolidine-3-car bonitrile" }, { 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 "(4R)-4-[(4-chlorophenyl)methyl]-1-methyl-3-pyrrolidinecarb onitrile" }, { 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 "(4R)-4-[(4-chlorophenyl)methyl]-1-methylpyrrolidine -3-carbonitrile" }, { 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 "(4R)-4-[(4-chlorophenyl)methyl]-1-methylpyrrolidine-3-carb onitrile" }, { 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 "(4R)-4-[(4-chlorophenyl)methyl]-1-methyl-pyrrolidine-3-car bonitrile" }, { 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 "(4R)-4-(4-chlorobenzyl)-1-methyl-pyrrolidine-3-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H15ClN2/c1-16-8-11(12(7-15)9-16)6-10-2-4-13(14 )5-3-10/h2-5,11-12H,6,8-9H2,1H3/t11-,12?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KQRVLWAKPRAPJZ-PXYINDEMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "234.0923762" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H15ClN2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "234.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC(C(C1)C#N)CC2=CC=C(C=C2)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C[C@@H](C(C1)C#N)CC2=CC=C(C=C2)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 { 27, 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 "234.0923762" } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }