PC-Compounds ::= { { id { id cid 2554545 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19 }, aid2 { 17, 14, 18, 15, 19, 11, 6, 9, 11, 7, 10, 20, 8, 21, 22, 9, 23, 24, 25, 26, 12, 13, 17, 14, 27, 16, 28, 15, 16, 29, 30, 31, 19, 32, 33, 34, 35 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 10, bottom 7, below 20, 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 }, conformers { { x { { 47565, 10, -4 }, { 70747, 10, -4 }, { 70747, 10, -4 }, { 51724, 10, -4 }, { 34782, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 44487, 10, -4 }, { 42213, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 40134, 10, -4 }, { 79808, 10, -4 }, { 79808, 10, -4 }, { 41026, 10, -4 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 53147, 10, -4 }, { 39118, 10, -4 }, { 53147, 10, -4 }, { 34385, 10, -4 }, { 36848, 10, -4 }, { 81898, 10, -4 }, { 85916, 10, -4 }, { 85916, 10, -4 }, { 81898, 10, -4 } }, y { { -26728, 10, -4 }, { 6035, 10, -4 }, { 26728, 10, -4 }, { -7165, 10, -4 }, { -3564, 10, -4 }, { 6381, 10, -4 }, { 10449, 10, -4 }, { 3017, 10, -4 }, { -5643, 10, -4 }, { 11381, 10, -4 }, { -10255, 10, -4 }, { 6381, 10, -4 }, { 21381, 10, -4 }, { 11381, 10, -4 }, { 21381, 10, -4 }, { 26381, 10, -4 }, { -20037, 10, -4 }, { 11173, 10, -4 }, { 2159, 10, -3 }, { 3005, 10, -4 }, { 15818, 10, -4 }, { 14093, 10, -4 }, { 7625, 10, -4 }, { -627, 10, -4 }, { -8165, 10, -4 }, { -1154, 10, -3 }, { 181, 10, -4 }, { 24481, 10, -4 }, { 32581, 10, -4 }, { -17714, 10, -4 }, { -25295, 10, -4 }, { 5336, 10, -4 }, { 12234, 10, -4 }, { 20529, 10, -4 }, { 27426, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 10, 10, 12, 13, 14, 15 }, aid2 { 10, 12, 13, 14, 16, 15, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 339, 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 3 }, { 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 '00000371E07230000400000000000000000000000001600000003440 00000000000000910000001E02000000000C2FE198463006830004008802215210008208002020 000888000E8C884D262284B11BC6382AE4C6118AA807B0D0B30E20000100000040004000020000 008000000000000000'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-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrro lidin-1-yl]ethanone" }, { 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-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-py rrolidinyl]ethanone" }, { 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-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-y l)pyrrolidin-1-yl]ethanone" }, { 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-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrro lidin-1-yl]ethanone" }, { 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-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)py rrolidin-1-yl]ethanone" }, { 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-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrro lidino]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H16ClNO3/c15-9-14(17)16-5-1-2-11(16)10-3-4-12- 13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2/t11-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RIZYPZARPUANTD-LLVKDONJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "281.0818711" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H16ClNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "281.73" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)C(=O)CCl)C2=CC3=C(C=C2)OCCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C[C@@H](N(C1)C(=O)CCl)C2=CC3=C(C=C2)OCCO3" }, { 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 { 388, 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 "281.0818711" } }, count { heavy-atom 19, 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 } } }