PC-Compounds ::= { { id { id cid 44537807 }, 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 }, element { cl, o, o, o, o, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 12, 15, 16, 47, 16, 21, 22, 7, 9, 11, 8, 12, 28, 10, 29, 30, 10, 31, 32, 33, 34, 13, 35, 36, 37, 38, 14, 39, 40, 16, 41, 42, 17, 18, 19, 43, 20, 44, 21, 45, 21, 46, 23, 24, 25, 48, 26, 49, 27, 50, 27, 51 }, order { single, single, single, single, single, double, 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, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 12, below 28, parity clockwise, 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, 48, 49, 50, 51 }, conformers { { x { { 119394, 10, -4 }, { 84753, 10, -4 }, { 24608, 10, -4 }, { 36197, 10, -4 }, { 84753, 10, -4 }, { 68002, 10, -4 }, { 76092, 10, -4 }, { 84182, 10, -4 }, { 71092, 10, -4 }, { 81092, 10, -4 }, { 58492, 10, -4 }, { 76092, 10, -4 }, { 5106, 10, -3 }, { 4155, 10, -3 }, { 84753, 10, -4 }, { 34118, 10, -4 }, { 93413, 10, -4 }, { 76092, 10, -4 }, { 93413, 10, -4 }, { 76092, 10, -4 }, { 84753, 10, -4 }, { 93413, 10, -4 }, { 102073, 10, -4 }, { 93413, 10, -4 }, { 110733, 10, -4 }, { 102073, 10, -4 }, { 110733, 10, -4 }, { 70568, 10, -4 }, { 89846, 10, -4 }, { 87282, 10, -4 }, { 65028, 10, -4 }, { 7174, 10, -3 }, { 80444, 10, -4 }, { 87157, 10, -4 }, { 61402, 10, -4 }, { 53606, 10, -4 }, { 73972, 10, -4 }, { 69986, 10, -4 }, { 48149, 10, -4 }, { 55946, 10, -4 }, { 4446, 10, -3 }, { 36664, 10, -4 }, { 98782, 10, -4 }, { 70723, 10, -4 }, { 98782, 10, -4 }, { 70723, 10, -4 }, { 2, 10, 0 }, { 102073, 10, -4 }, { 88043, 10, -4 }, { 116103, 10, -4 }, { 102073, 10, -4 } }, y { { 48931, 10, -4 }, { -11069, 10, -4 }, { -36059, 10, -4 }, { -48931, 10, -4 }, { 28931, 10, -4 }, { -31947, 10, -4 }, { -26069, 10, -4 }, { -31947, 10, -4 }, { -41458, 10, -4 }, { -41458, 10, -4 }, { -28857, 10, -4 }, { -16069, 10, -4 }, { -35548, 10, -4 }, { -32458, 10, -4 }, { -1069, 10, -4 }, { -39149, 10, -4 }, { 3931, 10, -4 }, { 3931, 10, -4 }, { 13931, 10, -4 }, { 13931, 10, -4 }, { 18931, 10, -4 }, { 33931, 10, -4 }, { 28931, 10, -4 }, { 43931, 10, -4 }, { 33931, 10, -4 }, { 48931, 10, -4 }, { 43931, 10, -4 }, { -23254, 10, -4 }, { -34469, 10, -4 }, { -26578, 10, -4 }, { -42747, 10, -4 }, { -47624, 10, -4 }, { -47624, 10, -4 }, { -42747, 10, -4 }, { -23383, 10, -4 }, { -2504, 10, -3 }, { -10243, 10, -4 }, { -17146, 10, -4 }, { -41022, 10, -4 }, { -39365, 10, -4 }, { -26984, 10, -4 }, { -28641, 10, -4 }, { 831, 10, -4 }, { 831, 10, -4 }, { 17031, 10, -4 }, { 17031, 10, -4 }, { -40208, 10, -4 }, { 22731, 10, -4 }, { 47031, 10, -4 }, { 30831, 10, -4 }, { 55131, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 15, 15, 17, 18, 19, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 12, 17, 18, 19, 20, 21, 21, 23, 24, 25, 26, 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 { 448, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 9 }, { 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 '00000371E07A38000400000000000000000000000001600000003060 00000000000000014000001E0200080000082EE19026300E83000600880020D208000208002025 000888010E0A880E263285B31A877820A4C01198A807F450020001200000000000000240000000 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 "4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1 -yl]butanoic acid" }, { 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 "4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]-1-pyrrolidi nyl]butanoic acid" }, { 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 "4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrro lidin-1-yl]butanoic acid" }, { 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 "4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1 -yl]butanoic acid" }, { 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 "4-[(2S)-2-[[4-(4-chloranylphenoxy)phenoxy]methyl]pyrrolidi n-1-yl]butanoic acid" }, { 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 "4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidino] butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10 -12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t 17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PVCTYSQBVIGZRU-KRWDZBQOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 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 "389.1393859" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24ClNO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(N(C1)CCCC(=O)O)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl" }, { 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](N(C1)CCCC(=O)O)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 59, 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 "389.1393859" } }, 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 } } }