PC-Compounds ::= { { id { id cid 67358122 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 5, 7, 8, 13, 5, 6, 9, 19, 20, 21, 7, 13, 22, 23, 24, 10, 11, 12, 14, 15, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 34, 17, 35, 18, 36, 18, 37 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 22, 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, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 38968, 10, -4 }, { 33968, 10, -4 }, { 66079, 10, -4 }, { 38968, 10, -4 }, { 30878, 10, -4 }, { 47058, 10, -4 }, { 43968, 10, -4 }, { 2809, 10, -3 }, { 38968, 10, -4 }, { 22212, 10, -4 }, { 3618, 10, -3 }, { 2, 10, 0 }, { 56569, 10, -4 }, { 47628, 10, -4 }, { 30308, 10, -4 }, { 47628, 10, -4 }, { 30308, 10, -4 }, { 38968, 10, -4 }, { 44492, 10, -4 }, { 25214, 10, -4 }, { 27778, 10, -4 }, { 48028, 10, -4 }, { 50033, 10, -4 }, { 4332, 10, -3 }, { 27228, 10, -4 }, { 18568, 10, -4 }, { 17196, 10, -4 }, { 39825, 10, -4 }, { 41196, 10, -4 }, { 32536, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 23644, 10, -4 }, { 52998, 10, -4 }, { 24938, 10, -4 }, { 52998, 10, -4 }, { 24938, 10, -4 } }, y { { -35784, 10, -4 }, { 19604, 10, -4 }, { 3913, 10, -4 }, { 4216, 10, -4 }, { 10094, 10, -4 }, { 10094, 10, -4 }, { 19604, 10, -4 }, { 27694, 10, -4 }, { -5784, 10, -4 }, { 35784, 10, -4 }, { 33572, 10, -4 }, { 21816, 10, -4 }, { 7003, 10, -4 }, { -10784, 10, -4 }, { -10784, 10, -4 }, { -20784, 10, -4 }, { -20784, 10, -4 }, { -25784, 10, -4 }, { 1401, 10, -4 }, { 12615, 10, -4 }, { 4724, 10, -4 }, { 397, 10, -3 }, { 20893, 10, -4 }, { 2577, 10, -3 }, { 39429, 10, -4 }, { 408, 10, -2 }, { 3214, 10, -3 }, { 28556, 10, -4 }, { 37216, 10, -4 }, { 38588, 10, -4 }, { 26832, 10, -4 }, { 18172, 10, -4 }, { 168, 10, -2 }, { -7684, 10, -4 }, { -7684, 10, -4 }, { -23884, 10, -4 }, { -23884, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 9, 9, 14, 15, 16, 17 }, aid2 { 9, 13, 14, 15, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 33, 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 "2021.05.07" }, 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 '00000371E07300000400000000000000000000000001600000003000 00000000000000010000001C02000000000D8AC118243200830000009006204200000200002005 0008880008028808A02281931184200020800088880F1080C00E84000000000000000800000000 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 "1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile" }, { 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 "1-tert-butyl-4-(4-chlorophenyl)-3-pyrrolidinecarbonitrile" }, { 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 "1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbon itrile" }, { 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 "1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile" }, { 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 "1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile" }, { 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 "1-tert-butyl-4-(4-chlorophenyl)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/C15H19ClN2/c1-15(2,3)18-9-12(8-17)14(10-18)11-4-6 -13(16)7-5-11/h4-7,12,14H,9-10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IJSAEFJWKUQZIC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "262.1236763" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H19ClN2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "262.78" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)N1CC(C(C1)C2=CC=C(C=C2)Cl)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)N1CC(C(C1)C2=CC=C(C=C2)Cl)C#N" }, { 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 "262.1236763" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }