PC-Compounds ::= { { id { id cid 50919376 }, 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 }, element { 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 18, 58, 17, 18, 24, 35, 25, 36, 11, 17, 47, 14, 15, 19, 14, 16, 10, 11, 37, 38, 12, 13, 39, 18, 40, 41, 42, 43, 44, 45, 46, 21, 20, 23, 17, 19, 48, 22, 26, 24, 25, 27, 29, 28, 49, 31, 32, 30, 50, 28, 51, 52, 33, 53, 33, 54, 34, 55, 34, 56, 57, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, double, 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, double, single, double, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 9, bottom 18, 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 }, conformers { { x { { 71933, 10, -4 }, { 78258, 10, -4 }, { 5611, 10, -3 }, { 43164, 10, -4 }, { 35962, 10, -4 }, { 64245, 10, -4 }, { 57435, 10, -4 }, { 52435, 10, -4 }, { 80068, 10, -4 }, { 85946, 10, -4 }, { 70123, 10, -4 }, { 95891, 10, -4 }, { 81879, 10, -4 }, { 49344, 10, -4 }, { 57435, 10, -4 }, { 62435, 10, -4 }, { 68312, 10, -4 }, { 66056, 10, -4 }, { 65525, 10, -4 }, { 66095, 10, -4 }, { 39563, 10, -4 }, { 66095, 10, -4 }, { 48774, 10, -4 }, { 36472, 10, -4 }, { 32872, 10, -4 }, { 75034, 10, -4 }, { 57435, 10, -4 }, { 48774, 10, -4 }, { 75034, 10, -4 }, { 84095, 10, -4 }, { 26691, 10, -4 }, { 2309, 10, -3 }, { 84095, 10, -4 }, { 2, 10, 0 }, { 40074, 10, -4 }, { 2927, 10, -3 }, { 85641, 10, -4 }, { 78359, 10, -4 }, { 7978, 10, -3 }, { 63957, 10, -4 }, { 96539, 10, -4 }, { 102057, 10, -4 }, { 95243, 10, -4 }, { 76215, 10, -4 }, { 79357, 10, -4 }, { 87543, 10, -4 }, { 58079, 10, -4 }, { 71421, 10, -4 }, { 43405, 10, -4 }, { 74963, 10, -4 }, { 57435, 10, -4 }, { 43405, 10, -4 }, { 74963, 10, -4 }, { 89452, 10, -4 }, { 24775, 10, -4 }, { 18942, 10, -4 }, { 89452, 10, -4 }, { 69412, 10, -4 }, { 13936, 10, -4 }, { 34177, 10, -4 }, { 38158, 10, -4 }, { 4597, 10, -3 }, { 33878, 10, -4 }, { 25122, 10, -4 }, { 24663, 10, -4 } }, y { { -41306, 10, -4 }, { -581, 10, -3 }, { -34261, 10, -4 }, { -8275, 10, -4 }, { 25609, 10, -4 }, { -1599, 10, -3 }, { 16624, 10, -4 }, { 1235, 10, -4 }, { -23035, 10, -4 }, { -31126, 10, -4 }, { -24081, 10, -4 }, { -3008, 10, -3 }, { -40261, 10, -4 }, { 10746, 10, -4 }, { 26624, 10, -4 }, { 1235, 10, -4 }, { -6855, 10, -4 }, { -33216, 10, -4 }, { 10746, 10, -4 }, { 31624, 10, -4 }, { 8667, 10, -4 }, { 41624, 10, -4 }, { 31624, 10, -4 }, { -843, 10, -4 }, { 16098, 10, -4 }, { 26277, 10, -4 }, { 46624, 10, -4 }, { 41624, 10, -4 }, { 4697, 10, -3 }, { 31415, 10, -4 }, { -2922, 10, -4 }, { 14019, 10, -4 }, { 41832, 10, -4 }, { 4508, 10, -4 }, { -17786, 10, -4 }, { 3304, 10, -3 }, { -20317, 10, -4 }, { -17076, 10, -4 }, { -31774, 10, -4 }, { -24729, 10, -4 }, { -36246, 10, -4 }, { -29432, 10, -4 }, { -23914, 10, -4 }, { -37739, 10, -4 }, { -45925, 10, -4 }, { -42783, 10, -4 }, { -16638, 10, -4 }, { 12662, 10, -4 }, { 28524, 10, -4 }, { 20077, 10, -4 }, { 52824, 10, -4 }, { 44724, 10, -4 }, { 5317, 10, -3 }, { 28295, 10, -4 }, { -8819, 10, -4 }, { 18626, 10, -4 }, { 44952, 10, -4 }, { -4697, 10, -3 }, { 3219, 10, -4 }, { -1587, 10, -3 }, { -23683, 10, -4 }, { -19702, 10, -4 }, { 37189, 10, -4 }, { 37648, 10, -4 }, { 28892, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 15, 15, 16, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32 }, aid2 { 14, 19, 14, 16, 6, 20, 23, 19, 22, 26, 24, 25, 27, 29, 28, 31, 32, 30, 28, 33, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 737, 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 6 }, { 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 9 }, { 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 '00000371E07B38000000000000000000000000000001600000003060 C0000000000000C1D400001E00100800000D2CC19F063FDED7CC1600A80337F77C0082882D3732 A009D8A1BE7CD88E6F7AC4F9BB9470A86FD617D8E8E798E0AC0E80000048001A00000000009000 340000000000000000'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 "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(1-naphthyl)imidazole-4 -carbonyl]amino]-4-methyl-pentanoic acid" }, { 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 "(2S)-2-[[[2-(2,6-dimethoxyphenyl)-1-(1-naphthalenyl)-4-imi dazolyl]-oxomethyl]amino]-4-methylpentanoic acid" }, { 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 "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-naphthalen-1-yli midazole-4-carbonyl]amino]-4-methylpentanoic acid" }, { 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 "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylimidazol e-4-carbonyl]amino]-4-methylpentanoic acid" }, { 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 "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-naphthalen-1-yl-imidazo l-4-yl]carbonylamino]-4-methyl-pentanoic acid" }, { 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 "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(1-naphthyl)imidazole-4 -carbonyl]amino]-4-methyl-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H29N3O5/c1-17(2)15-20(28(33)34)30-27(32)21-16- 31(22-12-7-10-18-9-5-6-11-19(18)22)26(29-21)25-23(35-3)13-8-14-24(25)36-4/h5-1 4,16-17,20H,15H2,1-4H3,(H,30,32)(H,33,34)/t20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NPGYKQZRLMPJJJ-FQEVSTJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 55, 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 "487.21072103" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H29N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=C C4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3 =CC=CC4=CC=CC=C43" }, { 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 { 103, 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 "487.21072103" } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }