PC-Compounds ::= { { id { id cid 3309922 }, 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 { cl, cl, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 21, 22, 22, 24, 24 }, aid2 { 21, 23, 18, 24, 20, 24, 15, 41, 7, 8, 9, 10, 25, 26, 11, 27, 28, 12, 13, 29, 11, 30, 31, 32, 33, 14, 15, 16, 17, 18, 34, 19, 21, 35, 22, 36, 20, 20, 37, 23, 23, 38, 39, 40 }, order { 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, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 13, below 29, 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, 38, 39, 40, 41 }, conformers { { x { { 61808, 10, -4 }, { 44487, 10, -4 }, { 7993, 10, -3 }, { 7993, 10, -3 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 44487, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 85766, 10, -4 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 39118, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 61808, 10, -4 }, { 58517, 10, -4 }, { 30457, 10, -4 }, { 61808, 10, -4 }, { 30457, 10, -4 }, { 90375, 10, -4 }, { 90375, 10, -4 }, { 44487, 10, -4 } }, y { { 231, 10, -2 }, { 331, 10, -2 }, { -8853, 10, -4 }, { -24947, 10, -4 }, { -269, 10, -2 }, { -119, 10, -2 }, { -7833, 10, -4 }, { -21845, 10, -4 }, { -69, 10, -2 }, { -15264, 10, -4 }, { -23924, 10, -4 }, { -119, 10, -2 }, { 31, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { -119, 10, -2 }, { -269, 10, -2 }, { -219, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 231, 10, -2 }, { -169, 10, -2 }, { -2463, 10, -4 }, { -4188, 10, -4 }, { -28011, 10, -4 }, { -21845, 10, -4 }, { -38, 10, -2 }, { -10657, 10, -4 }, { -18908, 10, -4 }, { -26446, 10, -4 }, { -29821, 10, -4 }, { -7, 10, -2 }, { 5, 10, -1 }, { 5, 10, -1 }, { -331, 10, -2 }, { 212, 10, -2 }, { -21047, 10, -4 }, { -12753, 10, -4 }, { -331, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 13, 14, 15, 16, 17, 18, 19, 21, 22, 20, 20, 23, 23 } } } } } }, 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 { 435, 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 4 }, { 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 1 }, { 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 3 }, { 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 '00000371E07A30000600000000000000000000000001624000003060 00000000000048014000001E02000800000C2EC19827300E830006008002204200008208002025 00088A400E8E881D272287B31BA4702A67C0158EB807F0F0FF0E25000128000840044A00025000 108008000000000000'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 "6-[(3,4-dichlorophenyl)-pyrrolidin-1-yl-methyl]-1,3-benzod ioxol-5-ol" }, { 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 "6-[(3,4-dichlorophenyl)-(1-pyrrolidinyl)methyl]-1,3-benzod ioxol-5-ol" }, { 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 "6-[(3,4-dichlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodi oxol-5-ol" }, { 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 "6-[(3,4-dichlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodi oxol-5-ol" }, { 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 "6-[(3,4-dichlorophenyl)-pyrrolidin-1-yl-methyl]-1,3-benzod ioxol-5-ol" }, { 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 "6-[(3,4-dichlorophenyl)-pyrrolidino-methyl]sesamol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17Cl2NO3/c19-13-4-3-11(7-14(13)20)18(21-5-1-2 -6-21)12-8-16-17(9-15(12)22)24-10-23-16/h3-4,7-9,18,22H,1-2,5-6,10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PALXEUVWNGHGKV-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 { 47, 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 "365.0585488" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17Cl2NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)C(C2=CC(=C(C=C2)Cl)Cl)C3=CC4=C(C=C3O)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)C(C2=CC(=C(C=C2)Cl)Cl)C3=CC4=C(C=C3O)OCO4" }, { 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 { 419, 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 "365.0585488" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }