PC-Compound ::= { id { id cid 3540735 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 11, 21, 23, 5, 6, 7, 15, 16, 20, 8, 24, 25, 9, 26, 27, 11, 13, 28, 10, 29, 30, 10, 31, 32, 33, 34, 12, 14, 15, 35, 36, 37, 16, 17, 18, 19, 21, 38, 39, 40, 41, 22, 42, 43, 44, 45, 22, 46, 47, 48, 49 }, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 11, bottom 13, below 28, 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 }, conformers { { x { { 60531, 10, -4 }, { 2866, 10, -3 }, { 80102, 10, -4 }, { 64103, 10, -4 }, { 73423, 10, -4 }, { 89887, 10, -4 }, { 76995, 10, -4 }, { 7653, 10, -3 }, { 92993, 10, -4 }, { 86315, 10, -4 }, { 6721, 10, -3 }, { 64103, 10, -4 }, { 83673, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 67954, 10, -4 }, { 69598, 10, -4 }, { 90092, 10, -4 }, { 96025, 10, -4 }, { 83062, 10, -4 }, { 76324, 10, -4 }, { 70392, 10, -4 }, { 98462, 10, -4 }, { 96819, 10, -4 }, { 91578, 10, -4 }, { 84002, 10, -4 }, { 79059, 10, -4 }, { 87814, 10, -4 }, { 88288, 10, -4 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 86139, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 61317, 10, -4 }, { 69136, 10, -4 }, { 73103, 10, -4 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 9707, 10, -4 }, { -5289, 10, -4 }, { 13831, 10, -4 }, { -23336, 10, -4 }, { 21274, 10, -4 }, { 15893, 10, -4 }, { 4326, 10, -4 }, { 30779, 10, -4 }, { 25398, 10, -4 }, { 32841, 10, -4 }, { 2264, 10, -4 }, { -7242, 10, -4 }, { -3117, 10, -4 }, { -10289, 10, -4 }, { -15289, 10, -4 }, { -20289, 10, -4 }, { -5289, 10, -4 }, { -15289, 10, -4 }, { -25289, 10, -4 }, { -32841, 10, -4 }, { -10289, 10, -4 }, { -20289, 10, -4 }, { -10289, 10, -4 }, { 24194, 10, -4 }, { 16395, 10, -4 }, { 9697, 10, -4 }, { 1502, 10, -3 }, { 5604, 10, -4 }, { 36976, 10, -4 }, { 31653, 10, -4 }, { 22478, 10, -4 }, { 30278, 10, -4 }, { 36118, 10, -4 }, { 38594, 10, -4 }, { -7258, 10, -4 }, { -7732, 10, -4 }, { 1023, 10, -4 }, { 911, 10, -4 }, { -21489, 10, -4 }, { -15289, 10, -4 }, { -9089, 10, -4 }, { -31489, 10, -4 }, { -34768, 10, -4 }, { -38735, 10, -4 }, { -30915, 10, -4 }, { -23389, 10, -4 }, { -492, 10, -3 }, { -13389, 10, -4 }, { -15658, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 12, 12, 14, 14, 16, 17, 19, 21 }, aid2 { 15, 16, 13, 14, 15, 16, 17, 19, 21, 22, 22 } } } } } }, 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 "2011.09.13" }, value fval { 422, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B30000000000000000000000000000001600000003C4000 00000000005801F000001E00000000000C2CC19E0632C6F30C1400A803A4724400828820252220 08D821BE6CD80C26FAC4B5BB8431A864C011C8E947BCDCF3CE8040010000020000008002000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-methoxy-1,2-dimethyl-indol-3-yl)-2-(1-piperidyl)propan- 1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-methoxy-1,2-dimethyl-3-indolyl)-2-(1-piperidinyl)-1-pro panone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-methoxy-1,2-dimethylindol-3-yl)-2-piperidin-1-ylpropan- 1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-methoxy-1,2-dimethyl-indol-3-yl)-2-piperidin-1-yl-propa n-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-methoxy-1,2-dimethyl-indol-3-yl)-2-piperidino-propan-1- one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H26N2O2/c1-13-18(19(22)14(2)21-10-6-5-7-11-21)16 -12-15(23-4)8-9-17(16)20(13)3/h8-9,12,14H,5-7,10-11H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "UDSLDAWTPGHEOA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 314199428, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H26N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 31442194, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C2=C(N1C)C=CC(=C2)OC)C(=O)C(C)N3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C2=C(N1C)C=CC(=C2)OC)C(=O)C(C)N3CCCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 345, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 314199428, 10, -6 } } }, count { heavy-atom 23, 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 2 } }