PC-Compounds ::= { { id { id cid 69023862 }, 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, 52, 53 }, element { cl, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26 }, aid2 { 53, 17, 23, 26, 24, 26, 8, 13, 14, 15, 16, 17, 8, 9, 10, 27, 11, 12, 10, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 45, 18, 19, 46, 20, 47, 21, 22, 23, 48, 25, 49, 24, 25, 50, 51, 52 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 18, ltop 17, lbottom 46, right 19, rtop 20, rbottom 47, parity any, type planar } }, 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, 52, 53 }, conformers { { x { { 56168, 10, -4 }, { 59127, 10, -4 }, { 111891, 10, -4 }, { 111891, 10, -4 }, { 33147, 10, -4 }, { 50467, 10, -4 }, { 15826, 10, -4 }, { 24486, 10, -4 }, { 5826, 10, -4 }, { 10826, 10, -4 }, { 19486, 10, -4 }, { 29486, 10, -4 }, { 33147, 10, -4 }, { 41807, 10, -4 }, { 41807, 10, -4 }, { 50467, 10, -4 }, { 59127, 10, -4 }, { 67788, 10, -4 }, { 76448, 10, -4 }, { 85108, 10, -4 }, { 93768, 10, -4 }, { 85108, 10, -4 }, { 102429, 10, -4 }, { 102429, 10, -4 }, { 93768, 10, -4 }, { 117727, 10, -4 }, { 14221, 10, -4 }, { 4749, 10, -4 }, { 0, 10, 0 }, { 6077, 10, -4 }, { 15576, 10, -4 }, { 24856, 10, -4 }, { 16386, 10, -4 }, { 14117, 10, -4 }, { 24117, 10, -4 }, { 32586, 10, -4 }, { 34856, 10, -4 }, { 31026, 10, -4 }, { 27041, 10, -4 }, { 37822, 10, -4 }, { 45792, 10, -4 }, { 45792, 10, -4 }, { 37822, 10, -4 }, { 52588, 10, -4 }, { 56573, 10, -4 }, { 67788, 10, -4 }, { 76448, 10, -4 }, { 93768, 10, -4 }, { 79739, 10, -4 }, { 93768, 10, -4 }, { 122336, 10, -4 }, { 122336, 10, -4 }, { 66168, 10, -4 } }, y { { 0, 10, 0 }, { 72624, 10, -4 }, { 60672, 10, -4 }, { 44577, 10, -4 }, { 47624, 10, -4 }, { 57624, 10, -4 }, { 37624, 10, -4 }, { 42624, 10, -4 }, { 37624, 10, -4 }, { 28964, 10, -4 }, { 51285, 10, -4 }, { 33964, 10, -4 }, { 57624, 10, -4 }, { 42624, 10, -4 }, { 62624, 10, -4 }, { 47624, 10, -4 }, { 62624, 10, -4 }, { 57624, 10, -4 }, { 62624, 10, -4 }, { 57624, 10, -4 }, { 62624, 10, -4 }, { 47624, 10, -4 }, { 57624, 10, -4 }, { 47624, 10, -4 }, { 42624, 10, -4 }, { 52624, 10, -4 }, { 43613, 10, -4 }, { 4373, 10, -3 }, { 35504, 10, -4 }, { 24979, 10, -4 }, { 24979, 10, -4 }, { 54385, 10, -4 }, { 56654, 10, -4 }, { 48185, 10, -4 }, { 30864, 10, -4 }, { 28595, 10, -4 }, { 37064, 10, -4 }, { 6345, 10, -3 }, { 56548, 10, -4 }, { 37875, 10, -4 }, { 37875, 10, -4 }, { 67374, 10, -4 }, { 67374, 10, -4 }, { 41798, 10, -4 }, { 48701, 10, -4 }, { 51424, 10, -4 }, { 68824, 10, -4 }, { 68824, 10, -4 }, { 44524, 10, -4 }, { 36424, 10, -4 }, { 48477, 10, -4 }, { 56772, 10, -4 }, { 0, 10, 0 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 20, 20, 21, 22, 23, 24 }, aid2 { 19, 21, 22, 23, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 521, 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 4 }, { 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 '00000371E07B30000400000000000000000018000001200000003C40 00000000000048010000001E00000000000D8CC19807320E830004008802215210008208002020 000888000E88C81D662284B11AB4302224C6118EA98780C0100EA0000100000040004000020000 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 "3-(1,3-benzodioxol-5-yl)-1-[4-(1-cyclopropyl-1-methyl-ethy l)piperazin-1-yl]prop-2-en-1-one;hydrochloride" }, { 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 "3-(1,3-benzodioxol-5-yl)-1-[4-(2-cyclopropylpropan-2-yl)-1 -piperazinyl]-2-propen-1-one;hydrochloride" }, { 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 "3-(1,3-benzodioxol-5-yl)-1-[4-(2-cyclopropylpropan-2-yl)pi perazin-1-yl]prop-2-en-1-one;hydrochloride" }, { 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 "3-(1,3-benzodioxol-5-yl)-1-[4-(2-cyclopropylpropan-2-yl)pi perazin-1-yl]prop-2-en-1-one;hydrochloride" }, { 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 "3-(1,3-benzodioxol-5-yl)-1-[4-(2-cyclopropylpropan-2-yl)pi perazin-1-yl]prop-2-en-1-one;hydrochloride" }, { 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 "3-(1,3-benzodioxol-5-yl)-1-[4-(1-cyclopropyl-1-methyl-ethy l)piperazino]prop-2-en-1-one;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H26N2O3.ClH/c1-20(2,16-5-6-16)22-11-9-21(10-12 -22)19(23)8-4-15-3-7-17-18(13-15)25-14-24-17;/h3-4,7-8,13,16H,5-6,9-12,14H2,1- 2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MMCKFDGRKAFCNY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.1710204" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.9" }, { 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)(C1CC1)N2CCN(CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4.Cl" }, { 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)(C1CC1)N2CCN(CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 42, 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 "378.1710204" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }