PC-Compound ::= { id { id cid 54664473 }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 14, 52, 16, 18, 32, 35, 9, 11, 15, 12, 13, 18, 16, 23, 51, 9, 10, 12, 36, 13, 37, 11, 14, 38, 16, 39, 40, 41, 17, 42, 43, 20, 44, 45, 21, 46, 19, 21, 22, 47, 48, 49, 50, 24, 25, 29, 53, 54, 26, 55, 56, 27, 57, 28, 58, 59, 28, 60, 61, 62, 63, 30, 31, 32, 64, 33, 65, 34, 34, 66, 67, 68, 69, 70 }, order { single, single, double, 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, double, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 8, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 10, bottom 16, below 39, parity clockwise, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 92899, 10, -4 }, { 80017, 10, -4 }, { 5652, 10, -3 }, { 131554, 10, -4 }, { 68266, 10, -4 }, { 60169, 10, -4 }, { 9403, 10, -3 }, { 7326, 10, -3 }, { 65169, 10, -4 }, { 81287, 10, -4 }, { 78207, 10, -4 }, { 70169, 10, -4 }, { 57079, 10, -4 }, { 90803, 10, -4 }, { 62402, 10, -4 }, { 84084, 10, -4 }, { 46925, 10, -4 }, { 5332, 10, -3 }, { 43115, 10, -4 }, { 66485, 10, -4 }, { 39896, 10, -4 }, { 36452, 10, -4 }, { 99908, 10, -4 }, { 39579, 10, -4 }, { 26663, 10, -4 }, { 32916, 10, -4 }, { 2, 10, 0 }, { 23127, 10, -4 }, { 109853, 10, -4 }, { 115731, 10, -4 }, { 11392, 10, -3 }, { 125676, 10, -4 }, { 123865, 10, -4 }, { 129743, 10, -4 }, { 141499, 10, -4 }, { 80143, 10, -4 }, { 58299, 10, -4 }, { 85665, 10, -4 }, { 75394, 10, -4 }, { 76234, 10, -4 }, { 69521, 10, -4 }, { 91655, 10, -4 }, { 96998, 10, -4 }, { 58087, 10, -4 }, { 57268, 10, -4 }, { 45078, 10, -4 }, { 60826, 10, -4 }, { 69017, 10, -4 }, { 72145, 10, -4 }, { 33836, 10, -4 }, { 96551, 10, -4 }, { 98798, 10, -4 }, { 94335, 10, -4 }, { 101616, 10, -4 }, { 45042, 10, -4 }, { 43415, 10, -4 }, { 24724, 10, -4 }, { 38187, 10, -4 }, { 30616, 10, -4 }, { 14537, 10, -4 }, { 16164, 10, -4 }, { 22934, 10, -4 }, { 1699, 10, -3 }, { 113209, 10, -4 }, { 110276, 10, -4 }, { 126387, 10, -4 }, { 135909, 10, -4 }, { 142147, 10, -4 }, { 147665, 10, -4 }, { 140851, 10, -4 } }, y { { 9416, 10, -4 }, { -30113, 10, -4 }, { 2926, 10, -3 }, { -42112, 10, -4 }, { -12896, 10, -4 }, { 11939, 10, -4 }, { -19932, 10, -4 }, { 2428, 10, -4 }, { -345, 10, -3 }, { -3436, 10, -4 }, { -12887, 10, -4 }, { 11939, 10, -4 }, { 2428, 10, -4 }, { -362, 10, -4 }, { -20996, 10, -4 }, { -20977, 10, -4 }, { 106, 10, -4 }, { 19786, 10, -4 }, { 17699, 10, -4 }, { -30125, 10, -4 }, { 7793, 10, -4 }, { 25156, 10, -4 }, { -28022, 10, -4 }, { 34655, 10, -4 }, { 23115, 10, -4 }, { 42112, 10, -4 }, { 30572, 10, -4 }, { 40071, 10, -4 }, { -26977, 10, -4 }, { -35067, 10, -4 }, { -17842, 10, -4 }, { -34022, 10, -4 }, { -16796, 10, -4 }, { -24886, 10, -4 }, { -41067, 10, -4 }, { 7416, 10, -4 }, { -8455, 10, -4 }, { -7825, 10, -4 }, { -18413, 10, -4 }, { 13228, 10, -4 }, { 18105, 10, -4 }, { -6503, 10, -4 }, { -589, 10, -4 }, { -16544, 10, -4 }, { -24472, 10, -4 }, { -5813, 10, -4 }, { -32656, 10, -4 }, { -35784, 10, -4 }, { -27593, 10, -4 }, { 648, 10, -3 }, { -14268, 10, -4 }, { 11322, 10, -4 }, { -3074, 10, -3 }, { -33982, 10, -4 }, { 31723, 10, -4 }, { 39526, 10, -4 }, { 17226, 10, -4 }, { 45377, 10, -4 }, { 4787, 10, -3 }, { 33504, 10, -4 }, { 25701, 10, -4 }, { 46268, 10, -4 }, { 40957, 10, -4 }, { -40731, 10, -4 }, { -12826, 10, -4 }, { -11132, 10, -4 }, { -24238, 10, -4 }, { -47233, 10, -4 }, { -40419, 10, -4 }, { -34901, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 10, 11, 13, 17, 18, 19, 29, 29, 30, 31, 32, 33 }, aid2 { 13, 18, 36, 37, 14, 16, 17, 21, 19, 21, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 925, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07B3800000000000000000000000000000162C00000304080 000000160040010000001E00100800000D2CE19806320683C00600880225525000820800202200 0888818E0CC80C763284F13B94702866D61188A987BAD9929E8000010000000000000002000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl )-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indo lizine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-1-ethyl-3-(hydroxymethyl) -N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indol izine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl )-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indo lizine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl )-N-[(3-methoxyphenyl)methyl]-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[ 2,3-a]indolizine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-1-ethyl-6-keto-N-m-anisy l-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C28H35N3O4/c1-3-30-25-22(16-31-24(25)13-12-21(28(31 )34)19-9-5-4-6-10-19)23(17-32)26(30)27(33)29-15-18-8-7-11-20(14-18)35-2/h7-9,1 1-14,22-23,25-26,32H,3-6,10,15-17H2,1-2H3,(H,29,33)/t22-,23-,25+,26-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "UFSHBIPBYQDRPR-LJCOXQHRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 477262757, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C28H35N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4775952, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C2C(CN3C2=CC=C(C3=O)C4=CCCCC4)C(C1C(=O)NCC5=CC(=CC=C5)OC )CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@@H]([C@H]1C(= O)NCC5=CC(=CC=C5)OC)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 821, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 477262757, 10, -6 } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }