PC-Compounds ::= { { id { id cid 60193874 }, 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 }, element { o, o, o, o, n, n, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33 }, aid2 { 16, 51, 17, 18, 20, 10, 12, 18, 14, 15, 20, 18, 21, 44, 17, 28, 45, 29, 30, 31, 11, 14, 34, 13, 16, 35, 13, 15, 36, 17, 37, 38, 39, 19, 40, 41, 24, 42, 25, 22, 23, 43, 26, 46, 47, 27, 48, 49, 25, 50, 52, 27, 53, 54, 55, 56, 29, 57, 58, 59, 60, 32, 61, 62, 33, 63, 64, 33, 65, 66, 67, 68 }, 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, single, single, double, 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, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 16, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 15, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 12, bottom 17, below 37, 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 }, conformers { { x { { 92055, 10, -4 }, { 72147, 10, -4 }, { 38379, 10, -4 }, { 2, 10, 0 }, { 53379, 10, -4 }, { 37657, 10, -4 }, { 53379, 10, -4 }, { 87147, 10, -4 }, { 107147, 10, -4 }, { 60745, 10, -4 }, { 74735, 10, -4 }, { 58157, 10, -4 }, { 72147, 10, -4 }, { 40413, 10, -4 }, { 45947, 10, -4 }, { 83395, 10, -4 }, { 77147, 10, -4 }, { 48379, 10, -4 }, { 45381, 10, -4 }, { 28225, 10, -4 }, { 48379, 10, -4 }, { 52447, 10, -4 }, { 38434, 10, -4 }, { 36054, 10, -4 }, { 27418, 10, -4 }, { 45015, 10, -4 }, { 36355, 10, -4 }, { 92147, 10, -4 }, { 102147, 10, -4 }, { 117092, 10, -4 }, { 103079, 10, -4 }, { 119171, 10, -4 }, { 110511, 10, -4 }, { 62945, 10, -4 }, { 79654, 10, -4 }, { 55957, 10, -4 }, { 68162, 10, -4 }, { 40362, 10, -4 }, { 3427, 10, -3 }, { 8738, 10, -3 }, { 7941, 10, -3 }, { 5056, 10, -3 }, { 54571, 10, -4 }, { 59579, 10, -4 }, { 90247, 10, -4 }, { 57816, 10, -4 }, { 56091, 10, -4 }, { 32268, 10, -4 }, { 38434, 10, -4 }, { 35645, 10, -4 }, { 97425, 10, -4 }, { 21836, 10, -4 }, { 49623, 10, -4 }, { 41371, 10, -4 }, { 33833, 10, -4 }, { 30458, 10, -4 }, { 8632, 10, -3 }, { 93223, 10, -4 }, { 107973, 10, -4 }, { 10107, 10, -3 }, { 123258, 10, -4 }, { 117092, 10, -4 }, { 9771, 10, -3 }, { 99435, 10, -4 }, { 121693, 10, -4 }, { 125067, 10, -4 }, { 105903, 10, -4 }, { 114155, 10, -4 } }, y { { -2628, 10, -4 }, { -29607, 10, -4 }, { 20947, 10, -4 }, { -8997, 10, -4 }, { 12287, 10, -4 }, { -10263, 10, -4 }, { 29607, 10, -4 }, { -20947, 10, -4 }, { -38268, 10, -4 }, { 2461, 10, -4 }, { -2628, 10, -4 }, { -7199, 10, -4 }, { -12287, 10, -4 }, { -651, 10, -4 }, { -15855, 10, -4 }, { 2372, 10, -4 }, { -20947, 10, -4 }, { 20947, 10, -4 }, { -26256, 10, -4 }, { -14685, 10, -4 }, { 38268, 10, -4 }, { 47403, 10, -4 }, { 39313, 10, -4 }, { -30894, 10, -4 }, { -2507, 10, -3 }, { 54094, 10, -4 }, { 49094, 10, -4 }, { -29607, 10, -4 }, { -29607, 10, -4 }, { -39313, 10, -4 }, { -47403, 10, -4 }, { -49094, 10, -4 }, { -54094, 10, -4 }, { 10671, 10, -4 }, { -6402, 10, -4 }, { -15409, 10, -4 }, { -17037, 10, -4 }, { 5549, 10, -4 }, { 187, 10, -4 }, { 7122, 10, -4 }, { 7122, 10, -4 }, { -29664, 10, -4 }, { 38592, 10, -4 }, { 29607, 10, -4 }, { -15578, 10, -4 }, { 44303, 10, -4 }, { 52419, 10, -4 }, { 38665, 10, -4 }, { 33113, 10, -4 }, { -37081, 10, -4 }, { 472, 10, -4 }, { -27766, 10, -4 }, { 58243, 10, -4 }, { 5911, 10, -3 }, { 54758, 10, -4 }, { 47178, 10, -4 }, { -31728, 10, -4 }, { -35713, 10, -4 }, { -27487, 10, -4 }, { -23502, 10, -4 }, { -38665, 10, -4 }, { -33113, 10, -4 }, { -44303, 10, -4 }, { -52419, 10, -4 }, { -54758, 10, -4 }, { -47178, 10, -4 }, { -58243, 10, -4 }, { -5911, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 11, 12, 13, 15, 19, 20, 24 }, aid2 { 15, 20, 34, 16, 36, 17, 19, 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 { 846, 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 5 }, { 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 3 }, { 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 6 }, { 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 '00000371F07BB8000000000000000000000000000001E2C400002C40 00000580000000800000001E00100800000D28E18006010003C002008800255250008000002002 0008088108004888501A00C1001440000E9602888183BE11020E80000000000000000000000000 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 "(1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxo-N 11-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11, 12-dicarboxamide" }, { 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 "(1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxo-N 11-[2-(1-pyrrolidinyl)ethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11 ,12-dicarboxamide" }, { 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 "(1R,9S,10S,11S)-12-N-cy clopentyl-10-(hydroxymethyl)-6-oxo-11-N-(2-pyrrolidin-1-ylethyl)-7,12-d iazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide" }, { 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 "(1R,9S,10S,11S)-12-N-cyclopentyl-10-(hydroxymethyl)-6-oxo- 11-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-1 1,12-dicarboxamide" }, { 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 "(1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxida nylidene-N11-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4 -diene-11,12-dicarboxamide" }, { 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 "(1R,9S,10S,11S)-N '-cyclopentyl-6-keto-10-methylol-N-(2-pyrrolidinoethyl)-7,12-diazatricyclo[7.2 .1.02,7]dodeca-2,4-diene-11,12-dicarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H35N5O4/c30-15-17-19-14-28-18(8-5-9-20(28)31)2 2(29(19)24(33)26-16-6-1-2-7-16)21(17)23(32)25-10-13-27-11-3-4-12-27/h5,8-9,16- 17,19,21-22,30H,1-4,6-7,10-15H2,(H,25,32)(H,26,33)/t17-,19-,21+,22+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LNPUGDVIARYJMT-IVOMFYJKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -2, 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 "457.26890461" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H35N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC(=O)N2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NCCN5CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3 CO)C(=O)NCCN5CCCC5" }, { 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 { 105, 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 "457.26890461" } }, 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 } } }