PC-Compound ::= { id { id cid 4276005 }, 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 }, 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, 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, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 14, 25, 14, 7, 8, 11, 16, 17, 39, 13, 26, 9, 10, 14, 29, 9, 32, 33, 10, 30, 31, 34, 37, 35, 36, 12, 13, 38, 15, 16, 18, 17, 20, 19, 21, 23, 40, 41, 42, 43, 22, 44, 24, 45, 24, 46, 27, 48, 47, 28, 49, 50, 27, 51, 52, 53, 54, 55 }, order { single, single, double, 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, double, double, single, double, single, double, single, 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 11, above 3, top 12, bottom 13, below 38, 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 }, conformers { { x { { 92136, 10, -4 }, { 95708, 10, -4 }, { 59674, 10, -4 }, { 46783, 10, -4 }, { 46318, 10, -4 }, { 79244, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 8903, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 33426, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 26747, 10, -4 }, { 2, 10, 0 }, { 101921, 10, -4 }, { 39639, 10, -4 }, { 29854, 10, -4 }, { 105028, 10, -4 }, { 83385, 10, -4 }, { 61089, 10, -4 }, { 68665, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 7783, 10, -3 }, { 76344, 10, -4 }, { 82276, 10, -4 }, { 70254, 10, -4 }, { 51815, 10, -4 }, { 48709, 10, -4 }, { 315, 10, -2 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 20681, 10, -4 }, { 102127, 10, -4 }, { 108059, 10, -4 }, { 41565, 10, -4 }, { 25713, 10, -4 }, { 110921, 10, -4 }, { 106954, 10, -4 }, { 99135, 10, -4 } }, y { { 1884, 10, -3 }, { 1892, 10, -4 }, { 3148, 10, -4 }, { -24514, 10, -4 }, { 18034, 10, -4 }, { 7272, 10, -4 }, { 12653, 10, -4 }, { -4295, 10, -4 }, { 14715, 10, -4 }, { -2233, 10, -4 }, { 1086, 10, -4 }, { -8419, 10, -4 }, { 8529, 10, -4 }, { 9335, 10, -4 }, { -11467, 10, -4 }, { -16467, 10, -4 }, { -21467, 10, -4 }, { 6467, 10, -4 }, { -16467, 10, -4 }, { -6467, 10, -4 }, { -26467, 10, -4 }, { -11467, 10, -4 }, { 1391, 10, -3 }, { -21467, 10, -4 }, { 20902, 10, -4 }, { 25477, 10, -4 }, { 23415, 10, -4 }, { 30407, 10, -4 }, { 2658, 10, -4 }, { -7571, 10, -4 }, { -10048, 10, -4 }, { 1885, 10, -3 }, { 13527, 10, -4 }, { 17992, 10, -4 }, { -8429, 10, -4 }, { -3106, 10, -4 }, { 20468, 10, -4 }, { 6979, 10, -4 }, { -30407, 10, -4 }, { 573, 10, -4 }, { -22667, 10, -4 }, { -16467, 10, -4 }, { -10267, 10, -4 }, { -267, 10, -4 }, { -32667, 10, -4 }, { -8367, 10, -4 }, { -24567, 10, -4 }, { 12631, 10, -4 }, { 14705, 10, -4 }, { 20028, 10, -4 }, { 3137, 10, -3 }, { 2803, 10, -3 }, { 28481, 10, -4 }, { 363, 10, -2 }, { 32333, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 11, 12, 12, 13, 15, 15, 17, 18, 20, 21, 22, 23, 26 }, aid2 { 16, 17, 13, 26, 13, 15, 16, 18, 17, 20, 21, 23, 22, 24, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 52, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B30000000000000000000000000000001600000003C5880 00000000005801FC00001E00100000000D28E19E063EC8F3C99400A80334F74C00828020310220 08D9213864980860F2C0D191962008649000C8C8073480C00E8000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "ethyl 1-[(2-methyl-1H-indol-3-yl)-(2-pyridyl)methyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-[(2-methyl-1H-indol-3-yl)-(2-pyridinyl)methyl]-4-piperidin ecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-2-yl-methyl]piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-[(2-methyl-1H-indol-3-yl)-(2-pyridyl)methyl]isonipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C23H27N3O2/c1-3-28-23(27)17-11-14-26(15-12-17)22(20 -10-6-7-13-24-20)21-16(2)25-19-9-5-4-8-18(19)21/h4-10,13,17,22,25H,3,11-12,14- 15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "OUWJOVWLFBHTDR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 377210327, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C23H27N3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 37747938, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CCOC(=O)C1CCN(CC1)C(C2=CC=CC=N2)C3=C(NC4=CC=CC=C43)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CCOC(=O)C1CCN(CC1)C(C2=CC=CC=N2)C3=C(NC4=CC=CC=C43)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 582, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 377210327, 10, -6 } } }, count { heavy-atom 28, 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 } }