PC-Compounds ::= { { id { id cid 24790601 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, n, n, n, n, n, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 7, 11, 12, 9, 13, 16, 14, 15, 17, 6, 18, 24, 27, 8, 9, 30, 10, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 18, 19, 20, 47, 48, 21, 22, 23, 49, 25, 50, 51, 52, 53, 25, 54, 26, 28, 55, 27, 56, 29, 57, 58, 59, 60, 61, 62 }, order { double, single, single, single, single, single, single, single, 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, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 30, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 35827, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 26691, 10, -4 }, { 61808, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 24612, 10, -4 }, { 20933, 10, -4 }, { 67177, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 47042, 10, -4 }, { 51027, 10, -4 }, { 76574, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 72588, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 65793, 10, -4 }, { 57822, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 47042, 10, -4 }, { 51027, 10, -4 }, { 50593, 10, -4 }, { 46608, 10, -4 }, { 75837, 10, -4 }, { 47778, 10, -4 }, { 47587, 10, -4 }, { 39118, 10, -4 }, { 41387, 10, -4 }, { 75837, 10, -4 }, { 61808, 10, -4 }, { 13834, 10, -4 }, { 18548, 10, -4 }, { 23323, 10, -4 }, { 30677, 10, -4 }, { 26597, 10, -4 }, { 18411, 10, -4 }, { 15269, 10, -4 } }, y { { 1692, 10, -3 }, { -808, 10, -3 }, { 1692, 10, -3 }, { -2808, 10, -3 }, { 3692, 10, -3 }, { 46865, 10, -4 }, { 192, 10, -3 }, { 692, 10, -3 }, { 692, 10, -3 }, { 1692, 10, -3 }, { -1308, 10, -3 }, { -1308, 10, -3 }, { 2192, 10, -3 }, { -2308, 10, -3 }, { -2308, 10, -3 }, { 2192, 10, -3 }, { -3808, 10, -3 }, { 3192, 10, -3 }, { -4308, 10, -3 }, { -4308, 10, -3 }, { -5308, 10, -3 }, { -3808, 10, -3 }, { -5308, 10, -3 }, { 32853, 10, -4 }, { -5808, 10, -3 }, { 40284, 10, -4 }, { 48944, 10, -4 }, { 23071, 10, -4 }, { 5808, 10, -3 }, { -118, 10, -3 }, { 1094, 10, -4 }, { 7997, 10, -4 }, { 7997, 10, -4 }, { 1094, 10, -4 }, { 15844, 10, -4 }, { 22746, 10, -4 }, { -14156, 10, -4 }, { -7254, 10, -4 }, { -7254, 10, -4 }, { -14156, 10, -4 }, { 2667, 10, -3 }, { 2667, 10, -3 }, { -28906, 10, -4 }, { -22003, 10, -4 }, { -22003, 10, -4 }, { -28906, 10, -4 }, { 30844, 10, -4 }, { 37746, 10, -4 }, { -3998, 10, -3 }, { -5618, 10, -3 }, { -3271, 10, -3 }, { -3498, 10, -3 }, { -43449, 10, -4 }, { -5618, 10, -3 }, { -6428, 10, -3 }, { 39636, 10, -4 }, { 2436, 10, -3 }, { 17007, 10, -4 }, { 21782, 10, -4 }, { 60602, 10, -4 }, { 63744, 10, -4 }, { 55558, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 17, 17, 19, 20, 21, 23, 24, 26 }, aid2 { 6, 24, 27, 2, 19, 20, 21, 23, 25, 25, 26, 27 } } } } } }, 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 { 549, 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 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 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 '00000371F07BA0000000000000000000000000000001600000003C58 8000000000000001C000001E00080000000C28C19E0432C093080000AA03257254009204002182 0018D820B86498086022C0D1F194A408608E00C8C8071080000E00000000000200000000000000 040000000000000000'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-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(o-tolyl)piperazin-1- yl]-1-piperidyl]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-(3,5-dimethyl-1-pyrazolyl)-1-[3-[4-(2-methylphenyl)-1-pi perazinyl]-1-piperidinyl]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-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(2-methylphenyl)piper azin-1-yl]piperidin-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-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(2-methylphenyl)piper azin-1-yl]piperidin-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-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(2-methylphenyl)piper azin-1-yl]piperidin-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-(3,5-dimethylpyrazol-1-yl)-1-[3-[4-(o-tolyl)piperazino]p iperidino]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/C23H33N5O/c1-18-7-4-5-9-22(18)26-13-11-25(12-14-2 6)21-8-6-10-27(16-21)23(29)17-28-20(3)15-19(2)24-28/h4-5,7,9,15,21H,6,8,10-14, 16-17H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LEHSSQFEOLPHGL-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 { 32, 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 "395.26851069" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H33N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N2CCN(CC2)C3CCCN(C3)C(=O)CN4C(=CC(=N4)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N2CCN(CC2)C3CCCN(C3)C(=O)CN4C(=CC(=N4)C)C" }, { 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 { 446, 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 "395.26851069" } }, count { heavy-atom 29, 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 } } }