PC-Compound ::= { id { id cid 60188435 }, 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 }, element { o, o, 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, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 16, 55, 17, 19, 24, 29, 35, 30, 36, 11, 13, 17, 14, 15, 24, 19, 27, 54, 11, 12, 14, 37, 15, 38, 13, 16, 39, 19, 40, 41, 42, 23, 43, 44, 18, 20, 21, 45, 22, 48, 49, 22, 46, 47, 50, 51, 26, 52, 25, 26, 28, 53, 29, 56, 57, 30, 31, 58, 59, 32, 33, 60, 34, 61, 34, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 14, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 15, bottom 10, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 40, 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 }, conformers { { x { { 92899, 10, -4 }, { 66485, 10, -4 }, { 80017, 10, -4 }, { 5652, 10, -3 }, { 115731, 10, -4 }, { 49368, 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 }, { 52455, 10, -4 }, { 84084, 10, -4 }, { 44694, 10, -4 }, { 46148, 10, -4 }, { 38388, 10, -4 }, { 46925, 10, -4 }, { 5332, 10, -3 }, { 43115, 10, -4 }, { 39896, 10, -4 }, { 99908, 10, -4 }, { 36452, 10, -4 }, { 109853, 10, -4 }, { 39579, 10, -4 }, { 26663, 10, -4 }, { 32916, 10, -4 }, { 2, 10, 0 }, { 23127, 10, -4 }, { 125676, 10, -4 }, { 52495, 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 }, { 55404, 10, -4 }, { 5096, 10, -3 }, { 42238, 10, -4 }, { 39883, 10, -4 }, { 48604, 10, -4 }, { 34478, 10, -4 }, { 33576, 10, -4 }, { 45078, 10, -4 }, { 33836, 10, -4 }, { 96551, 10, -4 }, { 98798, 10, -4 }, { 94335, 10, -4 }, { 101616, 10, -4 }, { 115425, 10, -4 }, { 108144, 10, -4 }, { 24724, 10, -4 }, { 34855, 10, -4 }, { 13931, 10, -4 }, { 18996, 10, -4 }, { 126324, 10, -4 }, { 131842, 10, -4 }, { 125028, 10, -4 }, { 58384, 10, -4 }, { 54434, 10, -4 }, { 46606, 10, -4 } }, y { { 3852, 10, -4 }, { -35688, 10, -4 }, { -35677, 10, -4 }, { 23696, 10, -4 }, { -40631, 10, -4 }, { 31132, 10, -4 }, { -1846, 10, -3 }, { 6375, 10, -4 }, { -25496, 10, -4 }, { -3136, 10, -4 }, { -9013, 10, -4 }, { -8999, 10, -4 }, { -18451, 10, -4 }, { 6375, 10, -4 }, { -3136, 10, -4 }, { -5926, 10, -4 }, { -2656, 10, -3 }, { -25532, 10, -4 }, { -26541, 10, -4 }, { -31839, 10, -4 }, { -17771, 10, -4 }, { -24078, 10, -4 }, { -5458, 10, -4 }, { 14222, 10, -4 }, { 12135, 10, -4 }, { 2229, 10, -4 }, { -33586, 10, -4 }, { 19592, 10, -4 }, { -32541, 10, -4 }, { 29091, 10, -4 }, { 17551, 10, -4 }, { 36548, 10, -4 }, { 25008, 10, -4 }, { 34507, 10, -4 }, { -39586, 10, -4 }, { 40631, 10, -4 }, { 1852, 10, -4 }, { -14018, 10, -4 }, { -13389, 10, -4 }, { -23976, 10, -4 }, { 7664, 10, -4 }, { 12541, 10, -4 }, { -12067, 10, -4 }, { -6153, 10, -4 }, { -20078, 10, -4 }, { -13861, 10, -4 }, { -1296, 10, -3 }, { -35749, 10, -4 }, { -3665, 10, -3 }, { -19266, 10, -4 }, { -27988, 10, -4 }, { -11376, 10, -4 }, { 916, 10, -4 }, { -19832, 10, -4 }, { 5758, 10, -4 }, { -36304, 10, -4 }, { -39546, 10, -4 }, { -29823, 10, -4 }, { -26581, 10, -4 }, { 11662, 10, -4 }, { 42437, 10, -4 }, { 23743, 10, -4 }, { 3913, 10, -3 }, { -45752, 10, -4 }, { -38938, 10, -4 }, { -3342, 10, -3 }, { 38692, 10, -4 }, { 4652, 10, -3 }, { 4257, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 11, 12, 13, 15, 23, 24, 25, 28, 28, 30, 31, 32, 33 }, aid2 { 15, 24, 37, 38, 16, 19, 23, 26, 25, 26, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 944, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07B3800000000000000000000000000600162C00000304000 000000160040010000001E00100800000D2CE19806320683C00600880225525000820800202200 0888818E08C80E763284F53B95702026D61198A987BAD9A29E8000000000080000000000000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-N- (2-methoxyethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3 -a]indolizine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,3aR,9bR)-1-[cyclobutyl(oxo)methyl]-3-(hydroxymethyl)- N-(2-methoxyethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2 ,3-a]indolizine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-N- (2-methoxyethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3 -a]indolizine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,3aR,9bR)-1-cyclobutylcarbonyl-3-(hydroxymethyl)-N-(2- methoxyethyl)-7-(2-methoxyphenyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrr olo[2,3-a]indolizine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-6-keto-N-(2-methoxye thyl)-7-(2-methoxyphenyl)-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indo lizine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C27H33N3O6/c1-35-13-12-28-25(32)24-20(15-31)19-14-2 9-21(23(19)30(24)26(33)16-6-5-7-16)11-10-18(27(29)34)17-8-3-4-9-22(17)36-2/h3- 4,8-11,16,19-20,23-24,31H,5-7,12-15H2,1-2H3,(H,28,32)/t19-,20-,23+,24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "VZGQUZAMMFXSHA-JVODISISSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 495236936, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C27H33N3O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 49556742, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)C2N1C(=O)C5CCC 5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC) [C@@H]2N1C(=O)C5CCC5)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 495236936, 10, -6 } } }, count { heavy-atom 36, 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 } }