PC-Compounds ::= { { id { id cid 16222640 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 8, 3, 6, 28, 4, 7, 21, 5, 22, 23, 6, 24, 25, 26, 27, 29, 30, 10, 11, 12, 13, 14, 13, 33, 14, 34, 15, 31, 32, 35, 36, 16, 17, 18, 37, 19, 38, 20, 39, 20, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 7, bottom 4, below 21, 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 }, conformers { { x { { 3675, 10, -3 }, { 3618, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 2809, 10, -3 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 62731, 10, -4 }, { 54071, 10, -4 }, { 62731, 10, -4 }, { 33614, 10, -4 }, { 169, 10, -2 }, { 14336, 10, -4 }, { 17026, 10, -4 }, { 23738, 10, -4 }, { 32442, 10, -4 }, { 39155, 10, -4 }, { 42077, 10, -4 }, { 2597, 10, -3 }, { 21984, 10, -4 }, { 3463, 10, -3 }, { 30645, 10, -4 }, { 22721, 10, -4 }, { 5078, 10, -3 }, { 22721, 10, -4 }, { 5078, 10, -3 }, { 54071, 10, -4 }, { 40041, 10, -4 }, { 681, 10, -2 }, { 54071, 10, -4 }, { 681, 10, -2 } }, y { { -14806, 10, -4 }, { -35684, 10, -4 }, { -29806, 10, -4 }, { -35684, 10, -4 }, { -45194, 10, -4 }, { -45194, 10, -4 }, { -19806, 10, -4 }, { -4806, 10, -4 }, { 15194, 10, -4 }, { 194, 10, -4 }, { 194, 10, -4 }, { 25194, 10, -4 }, { 10194, 10, -4 }, { 10194, 10, -4 }, { 30194, 10, -4 }, { 25194, 10, -4 }, { 40194, 10, -4 }, { 30194, 10, -4 }, { 45194, 10, -4 }, { 40194, 10, -4 }, { -26991, 10, -4 }, { -30314, 10, -4 }, { -38205, 10, -4 }, { -46483, 10, -4 }, { -5136, 10, -3 }, { -5136, 10, -3 }, { -46483, 10, -4 }, { -33768, 10, -4 }, { -1398, 10, -3 }, { -20882, 10, -4 }, { 3102, 10, -3 }, { 24118, 10, -4 }, { -2906, 10, -4 }, { -2906, 10, -4 }, { 13294, 10, -4 }, { 13294, 10, -4 }, { 18994, 10, -4 }, { 43294, 10, -4 }, { 27094, 10, -4 }, { 51394, 10, -4 }, { 43294, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 8, 8, 9, 9, 10, 11, 15, 15, 16, 17, 18, 19 }, aid2 { 7, 10, 11, 13, 14, 13, 14, 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 267, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 5 }, { 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 '00000371E07A20000000000000000000000000000001600000003060 00000000000000014000001E00100000000C2CE19806300682C004008002204200000208002020 000888800E08880E262284B11A873820A4D01198A80790D0E00E20000000000000004000000000 000000000000000000'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 "(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine" }, { 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 "(2R)-2-[[4-(phenylmethyl)phenoxy]methyl]pyrrolidine" }, { 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 "(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine" }, { 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 "(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine" }, { 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 "(2R)-2-[[4-(phenylmethyl)phenoxy]methyl]pyrrolidine" }, { 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 "(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H21NO/c1-2-5-15(6-3-1)13-16-8-10-18(11-9-16)20 -14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19H,4,7,12-14H2/t17-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NXNMORHGFGYRDN-QGZVFWFLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.162314293" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(NC1)COC2=CC=C(C=C2)CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[C@@H](NC1)COC2=CC=C(C=C2)CC3=CC=CC=C3" }, { 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 { 213, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.162314293" } }, count { heavy-atom 20, 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 } } }