PC-Compounds ::= { { id { id cid 16192232 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 20, 12, 9, 10, 13, 5, 18, 50, 19, 7, 8, 11, 12, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 14, 39, 40, 15, 41, 42, 16, 17, 18, 19, 21, 43, 22, 44, 23, 45, 25, 46, 47, 24, 48, 24, 49, 26, 27, 51, 52, 53, 54, 28, 55, 29, 56, 30, 57, 30, 58, 59 }, order { single, single, double, 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, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 7, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 74487, 10, -4 }, { 79487, 10, -4 }, { 55, 10, -1 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 5, 10, 0 }, { 6, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { 6366, 10, -3 }, { 35, 10, -1 }, { 35, 10, -1 }, { 64706, 10, -4 }, { 72796, 10, -4 }, { 75, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 57274, 10, -4 }, { 2, 10, 0 }, { 85, 10, -1 }, { 59353, 10, -4 }, { 47764, 10, -4 }, { 51922, 10, -4 }, { 40332, 10, -4 }, { 42411, 10, -4 }, { 69766, 10, -4 }, { 65781, 10, -4 }, { 44219, 10, -4 }, { 40234, 10, -4 }, { 65781, 10, -4 }, { 69766, 10, -4 }, { 40234, 10, -4 }, { 44219, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 48894, 10, -4 }, { 5288, 10, -3 }, { 381, 10, -2 }, { 381, 10, -2 }, { 74085, 10, -4 }, { 76077, 10, -4 }, { 69174, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 77009, 10, -4 }, { 138, 10, -2 }, { 85, 10, -1 }, { 912, 10, -2 }, { 85, 10, -1 }, { 6525, 10, -3 }, { 46474, 10, -4 }, { 53211, 10, -4 }, { 34436, 10, -4 }, { 37804, 10, -4 } }, y { { 34055, 10, -4 }, { 42715, 10, -4 }, { 5394, 10, -4 }, { -2163, 10, -3 }, { -1297, 10, -3 }, { 25394, 10, -4 }, { 20394, 10, -4 }, { 20394, 10, -4 }, { 10394, 10, -4 }, { 10394, 10, -4 }, { 34055, 10, -4 }, { 34055, 10, -4 }, { -4606, 10, -4 }, { 34055, 10, -4 }, { -9606, 10, -4 }, { 25394, 10, -4 }, { 42715, 10, -4 }, { -19551, 10, -4 }, { -5538, 10, -4 }, { 42715, 10, -4 }, { 25394, 10, -4 }, { 42715, 10, -4 }, { -26242, 10, -4 }, { 34055, 10, -4 }, { 42715, 10, -4 }, { -36024, 10, -4 }, { -23152, 10, -4 }, { -42715, 10, -4 }, { -29843, 10, -4 }, { -39625, 10, -4 }, { 19318, 10, -4 }, { 26221, 10, -4 }, { 26221, 10, -4 }, { 19318, 10, -4 }, { 4568, 10, -4 }, { 11471, 10, -4 }, { 11471, 10, -4 }, { 4568, 10, -4 }, { 36175, 10, -4 }, { 4016, 10, -3 }, { -3529, 10, -4 }, { -10432, 10, -4 }, { 20025, 10, -4 }, { 48084, 10, -4 }, { 526, 10, -4 }, { 48821, 10, -4 }, { 44835, 10, -4 }, { 20025, 10, -4 }, { 48084, 10, -4 }, { -27294, 10, -4 }, { 34055, 10, -4 }, { 36515, 10, -4 }, { 42715, 10, -4 }, { 48915, 10, -4 }, { -3794, 10, -3 }, { -17087, 10, -4 }, { -48779, 10, -4 }, { -27927, 10, -4 }, { -43773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 14, 14, 15, 15, 16, 17, 21, 22, 23, 23, 26, 27, 28, 29 }, aid2 { 5, 18, 19, 16, 17, 18, 19, 21, 22, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 535, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000001600000003C60 8000000000000001D000001E00180000000E08E19E063E8893630400AA0334F748009204002080 0018B9212844980820B280D1D186A40864880088C807BCC8E08F00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-benzyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(phenylmethyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-pi peridinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-benzyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-benzyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-(phenylmethyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-benzyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]isonipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H29N3O2/c1-2-30-24(29)25(17-20-9-5-3-6-10-20)1 3-15-28(16-14-25)19-22-18-26-27-23(22)21-11-7-4-8-12-21/h3-12,18H,2,13-17,19H2 ,1H3,(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OJIVNLDNODBATD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.22597718" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=C(NN=C2)C3=CC=CC=C3)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=C(NN=C2)C3=CC=CC=C3)CC4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 582, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.22597718" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }