PC-Compounds ::= { { id { id cid 54664483 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 49, 14, 17, 23, 8, 10, 14, 12, 13, 23, 17, 26, 47, 9, 12, 29, 11, 15, 30, 11, 13, 31, 17, 32, 33, 34, 20, 16, 35, 36, 18, 19, 37, 21, 38, 39, 22, 40, 41, 24, 42, 22, 43, 44, 45, 46, 25, 25, 48, 50, 27, 51, 52, 28, 53, 54, 55, 56, 57 }, 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, double, 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 } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 10, below 32, 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 }, conformers { { x { { 28552, 10, -4 }, { 82228, 10, -4 }, { 48461, 10, -4 }, { 100608, 10, -4 }, { 67228, 10, -4 }, { 82951, 10, -4 }, { 33461, 10, -4 }, { 59862, 10, -4 }, { 45873, 10, -4 }, { 62451, 10, -4 }, { 48461, 10, -4 }, { 80195, 10, -4 }, { 74661, 10, -4 }, { 72228, 10, -4 }, { 37213, 10, -4 }, { 67228, 10, -4 }, { 43461, 10, -4 }, { 57283, 10, -4 }, { 71296, 10, -4 }, { 75227, 10, -4 }, { 55204, 10, -4 }, { 63864, 10, -4 }, { 92383, 10, -4 }, { 84554, 10, -4 }, { 93189, 10, -4 }, { 28461, 10, -4 }, { 18461, 10, -4 }, { 13461, 10, -4 }, { 57662, 10, -4 }, { 40954, 10, -4 }, { 6465, 10, -3 }, { 52446, 10, -4 }, { 80245, 10, -4 }, { 86338, 10, -4 }, { 33227, 10, -4 }, { 41198, 10, -4 }, { 63852, 10, -4 }, { 57283, 10, -4 }, { 51117, 10, -4 }, { 7494, 10, -3 }, { 76665, 10, -4 }, { 70047, 10, -4 }, { 49308, 10, -4 }, { 52682, 10, -4 }, { 6022, 10, -3 }, { 68472, 10, -4 }, { 30361, 10, -4 }, { 84962, 10, -4 }, { 23183, 10, -4 }, { 98772, 10, -4 }, { 34287, 10, -4 }, { 27384, 10, -4 }, { 12635, 10, -4 }, { 19538, 10, -4 }, { 1883, 10, -3 }, { 10361, 10, -4 }, { 8092, 10, -4 } }, y { { -6211, 10, -4 }, { 17364, 10, -4 }, { -33191, 10, -4 }, { -1258, 10, -3 }, { 8704, 10, -4 }, { -13846, 10, -4 }, { -2453, 10, -3 }, { -1123, 10, -4 }, { -6211, 10, -4 }, { -10782, 10, -4 }, { -1587, 10, -3 }, { -4234, 10, -4 }, { -19438, 10, -4 }, { 17364, 10, -4 }, { -1211, 10, -4 }, { 26024, 10, -4 }, { -2453, 10, -3 }, { 27069, 10, -4 }, { 3516, 10, -3 }, { -29839, 10, -4 }, { 36851, 10, -4 }, { 41851, 10, -4 }, { -18268, 10, -4 }, { -34478, 10, -4 }, { -28653, 10, -4 }, { -33191, 10, -4 }, { -33191, 10, -4 }, { -41851, 10, -4 }, { 7088, 10, -4 }, { -9985, 10, -4 }, { -18992, 10, -4 }, { -2062, 10, -3 }, { 1966, 10, -4 }, { -3396, 10, -4 }, { 3539, 10, -4 }, { 3539, 10, -4 }, { 20824, 10, -4 }, { 20869, 10, -4 }, { 26421, 10, -4 }, { 40175, 10, -4 }, { 3206, 10, -3 }, { -33247, 10, -4 }, { 34935, 10, -4 }, { 42515, 10, -4 }, { 46867, 10, -4 }, { 45999, 10, -4 }, { -19161, 10, -4 }, { -40664, 10, -4 }, { -3111, 10, -4 }, { -31349, 10, -4 }, { -35311, 10, -4 }, { -39296, 10, -4 }, { -3107, 10, -3 }, { -27085, 10, -4 }, { -44951, 10, -4 }, { -4722, 10, -3 }, { -38751, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 10, 11, 13, 20, 23, 24 }, aid2 { 13, 23, 29, 15, 31, 17, 20, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 725, 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 4 }, { 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 5 }, { 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 '00000371E07B38000000000000000000000000000001E20000002C40 00000580000000800000001E00100800000D28E18006020003C002008800255250008000002002 0008088108004808501A00C100144000069600888183BE19020E80000000000000000000000000 000000000000000000'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 "(1S,9R,10R,11R)-12-(cyclopentanecarbonyl)-10-(hydroxymethy l)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-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 "(1S,9R,10R,11R)-12-[cyclopentyl(oxo)methyl]-10-(hydroxymet hyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxam ide" }, { 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 "(1S,9R,10R,11R)-12-(cyclopenta necarbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1. 02,7]dodeca-2,4-diene-11-carboxamide" }, { 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 "(1S,9R,10R,11R)-12-(cyclopentanecarbonyl)-10-(hydroxymethy l)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-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 "(1S,9R,10R,11R)-12-cyclopentylcarbonyl-10-(hydroxymethyl)- 6-oxidanylidene-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-car boxamide" }, { 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 "(1S,9R,10R,11R)-12-(cyclopentanecarbonyl)-6-keto-10-methyl ol-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-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/C21H29N3O4/c1-2-10-22-20(27)18-14(12-25)16-11-23- 15(8-5-9-17(23)26)19(18)24(16)21(28)13-6-3-4-7-13/h5,8-9,13-14,16,18-19,25H,2- 4,6-7,10-12H2,1H3,(H,22,27)/t14-,16-,18+,19+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UQLMCAKTHKQMAA-IAAVTCLWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 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 "387.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.5" }, { 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(=O)C=CC=C3C1N2C(=O)C4CCCC4)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(=O)C=CC=C3[C@H]1N2C(=O)C 4CCCC4)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 { 9, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.21580641" } }, count { heavy-atom 28, 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 } } }