PC-Compounds ::= { { id { id cid 60188483 }, 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 }, element { s, 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, 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, 1, 1, 2, 2, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 3, 4, 8, 21, 17, 48, 18, 20, 27, 33, 12, 14, 15, 16, 20, 18, 24, 47, 12, 13, 15, 34, 16, 35, 14, 17, 36, 18, 37, 38, 39, 19, 40, 41, 23, 42, 22, 43, 44, 45, 23, 25, 46, 26, 49, 50, 27, 28, 29, 51, 52, 30, 31, 53, 54, 55, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { double, double, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 17, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 18, bottom 13, below 37, parity counterclockwise, 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 }, conformers { { x { { 62402, 10, -4 }, { 92899, 10, -4 }, { 70502, 10, -4 }, { 54302, 10, -4 }, { 80017, 10, -4 }, { 5652, 10, -3 }, { 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 }, { 84084, 10, -4 }, { 46925, 10, -4 }, { 5332, 10, -3 }, { 56538, 10, -4 }, { 43115, 10, -4 }, { 39896, 10, -4 }, { 99908, 10, -4 }, { 36452, 10, -4 }, { 109853, 10, -4 }, { 39579, 10, -4 }, { 26663, 10, -4 }, { 115731, 10, -4 }, { 32916, 10, -4 }, { 2, 10, 0 }, { 23127, 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 }, { 45078, 10, -4 }, { 51516, 10, -4 }, { 52903, 10, -4 }, { 6156, 10, -3 }, { 33836, 10, -4 }, { 96551, 10, -4 }, { 98798, 10, -4 }, { 94335, 10, -4 }, { 101616, 10, -4 }, { 115425, 10, -4 }, { 108144, 10, -4 }, { 24724, 10, -4 }, { 110715, 10, -4 }, { 119375, 10, -4 }, { 120747, 10, -4 }, { 34855, 10, -4 }, { 13931, 10, -4 }, { 18996, 10, -4 }, { 58384, 10, -4 }, { 54434, 10, -4 }, { 46606, 10, -4 } }, y { { -2656, 10, -3 }, { 3852, 10, -4 }, { -32424, 10, -4 }, { -20696, 10, -4 }, { -35677, 10, -4 }, { 23696, 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 }, { -26541, 10, -4 }, { -5458, 10, -4 }, { 14222, 10, -4 }, { -3466, 10, -3 }, { 12135, 10, -4 }, { 2229, 10, -4 }, { -33586, 10, -4 }, { 19592, 10, -4 }, { -32541, 10, -4 }, { 29091, 10, -4 }, { 17551, 10, -4 }, { -40631, 10, -4 }, { 36548, 10, -4 }, { 25008, 10, -4 }, { 34507, 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 }, { -11376, 10, -4 }, { -31025, 10, -4 }, { -39683, 10, -4 }, { -38296, 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 }, { -44275, 10, -4 }, { -45647, 10, -4 }, { -36987, 10, -4 }, { 42437, 10, -4 }, { 23743, 10, -4 }, { 3913, 10, -3 }, { 38692, 10, -4 }, { 4652, 10, -3 }, { 4257, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 12, 13, 14, 16, 19, 20, 22, 25, 25, 27, 28, 30, 31 }, aid2 { 16, 20, 34, 35, 17, 18, 19, 23, 22, 23, 27, 28, 30, 31, 32, 32 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 956, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371E07B3800400000000000000000000000000162C000003040 00000000160040010000001E04104800000D2CE19806B20683C006028802255250708208002022 000888818E08C80C763284F53B94702026D61188A987BAD9A29E80000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-me thylsulfonyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2 -carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-me thylsulfonyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2 -carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,3R,3aS,9bS)- 3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-methylsulfonyl-6-oxo-N-propyl-3 ,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxa mide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-me thylsulfonyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2 -carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-me thylsulfonyl-6-oxidanylidene-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]in dolizine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,3R,3aS,9bS)-6-keto-1-mesyl-7-(2-methoxyphenyl)-3-methy lol-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H29N3O6S/c1-4-11-24-22(28)21-17(13-27)16-12-25 -18(20(16)26(21)33(3,30)31)10-9-15(23(25)29)14-7-5-6-8-19(14)32-2/h5-10,16-17, 20-21,27H,4,11-13H2,1-3H3,(H,24,28)/t16-,17-,20+,21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WZSWKMGCOJRYRA-SGLNWRHMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 8, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.17770683" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)C2N1S(=O)(=O) C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC) [C@H]2N1S(=O)(=O)C)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.17770683" } }, count { heavy-atom 33, 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 -1 } } }