PC-Compounds ::= { { id { id cid 53340537 }, 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, 71, 72 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 16, 22, 24, 10, 12, 16, 11, 13, 22, 14, 24, 61, 23, 26, 62, 23, 27, 25, 29, 63, 13, 17, 39, 12, 18, 40, 41, 42, 43, 44, 15, 16, 45, 19, 20, 21, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 23, 25, 28, 27, 31, 32, 30, 64, 30, 33, 34, 35, 65, 36, 66, 37, 67, 38, 68, 36, 69, 70, 38, 71, 72 }, order { double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 13, bottom 17, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 12, bottom 18, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 15, bottom 16, below 45, 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, 71, 72 }, conformers { { x { { 92619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 92506, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 57619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 78568, 10, -4 }, { 94598, 10, -4 }, { 85938, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 103258, 10, -4 }, { 85938, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 103258, 10, -4 }, { 94598, 10, -4 }, { 85719, 10, -4 }, { 59519, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 74519, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 46419, 10, -4 }, { 52619, 10, -4 }, { 57619, 10, -4 }, { 51419, 10, -4 }, { 57619, 10, -4 }, { 61419, 10, -4 }, { 67619, 10, -4 }, { 73819, 10, -4 }, { 73819, 10, -4 }, { 67619, 10, -4 }, { 61419, 10, -4 }, { 88819, 10, -4 }, { 48709, 10, -4 }, { 96647, 10, -4 }, { 72501, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 108628, 10, -4 }, { 80569, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 108628, 10, -4 }, { 94598, 10, -4 } }, y { { 8404, 10, -4 }, { 51705, 10, -4 }, { -17577, 10, -4 }, { 17064, 10, -4 }, { 34385, 10, -4 }, { -8916, 10, -4 }, { 51092, 10, -4 }, { 34998, 10, -4 }, { -27268, 10, -4 }, { 25725, 10, -4 }, { 25725, 10, -4 }, { 17064, 10, -4 }, { 34385, 10, -4 }, { -256, 10, -4 }, { -256, 10, -4 }, { 8404, 10, -4 }, { 25725, 10, -4 }, { 25725, 10, -4 }, { -256, 10, -4 }, { -10256, 10, -4 }, { 9744, 10, -4 }, { 43045, 10, -4 }, { 43045, 10, -4 }, { -17577, 10, -4 }, { -26237, 10, -4 }, { 48045, 10, -4 }, { 38045, 10, -4 }, { -35315, 10, -4 }, { -36986, 10, -4 }, { -41986, 10, -4 }, { 53045, 10, -4 }, { 33045, 10, -4 }, { -41986, 10, -4 }, { -51986, 10, -4 }, { 48045, 10, -4 }, { 38045, 10, -4 }, { -51986, 10, -4 }, { -56986, 10, -4 }, { 20355, 10, -4 }, { 31094, 10, -4 }, { 14944, 10, -4 }, { 10958, 10, -4 }, { 36505, 10, -4 }, { 40491, 10, -4 }, { -5626, 10, -4 }, { 19525, 10, -4 }, { 25725, 10, -4 }, { 31925, 10, -4 }, { 31925, 10, -4 }, { 25725, 10, -4 }, { 19525, 10, -4 }, { 5944, 10, -4 }, { -256, 10, -4 }, { -6456, 10, -4 }, { -10256, 10, -4 }, { -16456, 10, -4 }, { -10256, 10, -4 }, { 9744, 10, -4 }, { 15944, 10, -4 }, { 9744, 10, -4 }, { -8916, 10, -4 }, { 56986, 10, -4 }, { -22653, 10, -4 }, { -36593, 10, -4 }, { 59245, 10, -4 }, { 26845, 10, -4 }, { -38886, 10, -4 }, { -55086, 10, -4 }, { 51145, 10, -4 }, { 34945, 10, -4 }, { -55086, 10, -4 }, { -63186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 11, 14, 25, 26, 26, 27, 28, 29, 29, 30, 31, 32, 33, 34, 35, 37 }, aid2 { 23, 26, 23, 27, 25, 29, 17, 18, 6, 28, 27, 31, 32, 30, 30, 33, 34, 35, 36, 37, 38, 36, 38 } } } } } }, 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 { 905, 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 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 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 '00000371F07BB000000000000000000000000000000162C000003C60 8000000000005801FE00001E00100000000E28C19F0433D0F7C99000A8032772740082802DA712 A00999A1B874D88868F2C09DB1942108689602C8C9A71889809F00000000000200200000000000 040040000000000000'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 "N-[(1S)-1-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dim ethyl-piperazine-1-carbonyl]-2,2-dimethyl-propyl]-1H-indole-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 "N-[(2S)-1-[(2R,5R)-4-[1H-benzimidazol-2-yl(oxo)methyl]-2,5 -dimethyl-1-piperazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-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 "N-[(2S)-1-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobuta n-2-yl]-1H-indole-2-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 "N-[(2S)-1-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dim ethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-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 "N-[(2S)-1-[(2R,5R)-4-(1H-benzimidazol-2-ylcarbonyl)-2,5-di methyl-piperazin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]-1H-indole-2-ca rboxamide" }, { 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 "N-[(1S)-1-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dim ethyl-piperazine-1-carbonyl]-2,2-dimethyl-propyl]-1H-indole-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/C29H34N6O3/c1-17-16-35(28(38)25-31-21-12-8-9-13-2 2(21)32-25)18(2)15-34(17)27(37)24(29(3,4)5)33-26(36)23-14-19-10-6-7-11-20(19)3 0-23/h6-14,17-18,24,30H,15-16H2,1-5H3,(H,31,32)(H,33,36)/t17-,18-,24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ILLQPCCIUITMNP-QZTZHPFYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "514.26923897" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H34N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "514.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(CN1C(=O)C(C(C)(C)C)NC(=O)C2=CC3=CC=CC=C3N2)C)C(=O) C4=NC5=CC=CC=C5N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H]1CN([C@@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)C2=CC3=CC=C C=C3N2)C)C(=O)C4=NC5=CC=CC=C5N4" }, { 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 { 114, 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 "514.26923897" } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }