PC-Compounds ::= { { id { id cid 68795499 }, 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 }, element { o, o, o, n, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21 }, aid2 { 12, 17, 21, 19, 21, 8, 9, 12, 6, 7, 10, 22, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 11, 31, 32, 33, 34, 35, 13, 14, 36, 15, 37, 16, 18, 17, 38, 19, 20, 39, 20, 40, 41, 42 }, order { 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, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 12, lbottom 36, right 14, rtop 15, rbottom 37, 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 }, conformers { { x { { 63301, 10, -4 }, { 116065, 10, -4 }, { 116065, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 121901, 10, -4 }, { 3732, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 12651, 10, -3 }, { 12651, 10, -3 } }, y { { 15, 10, -1 }, { 3047, 10, -4 }, { -13047, 10, -4 }, { 0, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -162, 10, -2 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { -4631, 10, -4 }, { -69, 10, -2 }, { -15369, 10, -4 }, { -62, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { -131, 10, -2 }, { -212, 10, -2 }, { -9147, 10, -4 }, { -853, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 15, 15, 16, 17, 18, 19 }, aid2 { 14, 16, 18, 17, 19, 20, 20 } } } } } }, 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 { 388, 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 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 '00000371E07A30000000000000000000000000000001200000003C40 00000000000048010000001E00000000000D04C19807320E830004008802215210008208002020 000888000E88C81D262284B11AA4302224C6118EA98790C0100E20000100000040004000020000 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-ethyl-1-piperidyl)prop-2-en- 1-one" }, { 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-ethyl-1-piperidinyl)-2-prope n-1-one" }, { 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-ethylpiperidin-1-yl)prop-2-e n-1-one" }, { 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-ethylpiperidin-1-yl)prop-2-e n-1-one" }, { 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-ethylpiperidin-1-yl)prop-2-e n-1-one" }, { 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-ethylpiperidino)prop-2-en-1- one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H21NO3/c1-2-13-7-9-18(10-8-13)17(19)6-4-14-3-5 -15-16(11-14)21-12-20-15/h3-6,11,13H,2,7-10,12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NDMZJBZOIZXQFT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "287.15214353" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H21NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3" }, { 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 "287.15214353" } }, count { heavy-atom 21, 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 1, tautomers -1 } } }