PC-Compound ::= { id { id cid 70248072 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 9, 51, 17, 23, 65, 25, 66, 25, 17, 19, 54, 27, 29, 62, 9, 10, 11, 36, 14, 37, 12, 38, 39, 13, 40, 41, 15, 44, 45, 15, 42, 43, 16, 17, 46, 47, 48, 18, 49, 50, 20, 52, 53, 21, 25, 55, 23, 24, 22, 56, 57, 26, 27, 28, 30, 58, 29, 32, 59, 31, 60, 33, 31, 61, 63, 34, 64, 35, 67, 35, 68, 69 }, order { single, single, double, 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, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 1, top 8, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 14, above 9, top 16, bottom 17, below 46, parity any, type tetrahedral }, tetrahedral { center 19, above 6, top 21, bottom 25, below 55, 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 }, conformers { { x { { 92136, 10, -4 }, { 79244, 10, -4 }, { 65422, 10, -4 }, { 76138, 10, -4 }, { 63246, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 88564, 10, -4 }, { 85458, 10, -4 }, { 98349, 10, -4 }, { 81886, 10, -4 }, { 101456, 10, -4 }, { 84993, 10, -4 }, { 75673, 10, -4 }, { 94778, 10, -4 }, { 68994, 10, -4 }, { 72566, 10, -4 }, { 59209, 10, -4 }, { 59674, 10, -4 }, { 52531, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 55637, 10, -4 }, { 42746, 10, -4 }, { 66353, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 48959, 10, -4 }, { 3732, 10, -3 }, { 36067, 10, -4 }, { 39174, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82498, 10, -4 }, { 83532, 10, -4 }, { 98555, 10, -4 }, { 104488, 10, -4 }, { 76417, 10, -4 }, { 7806, 10, -3 }, { 84787, 10, -4 }, { 78854, 10, -4 }, { 106925, 10, -4 }, { 105282, 10, -4 }, { 69606, 10, -4 }, { 100041, 10, -4 }, { 92465, 10, -4 }, { 74258, 10, -4 }, { 66682, 10, -4 }, { 98203, 10, -4 }, { 53946, 10, -4 }, { 61522, 10, -4 }, { 5864, 10, -3 }, { 55534, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 4082, 10, -3 }, { 58819, 10, -4 }, { 50885, 10, -4 }, { 3, 10, 0 }, { 48709, 10, -4 }, { 35033, 10, -4 }, { 2866, 10, -3 }, { 67349, 10, -4 }, { 80279, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 6644, 10, -4 }, { -4923, 10, -4 }, { 36416, 10, -4 }, { -14428, 10, -4 }, { -25996, 10, -4 }, { 458, 10, -4 }, { -3671, 10, -3 }, { 23592, 10, -4 }, { 14087, 10, -4 }, { 25655, 10, -4 }, { 31035, 10, -4 }, { 3516, 10, -3 }, { 40541, 10, -4 }, { 12025, 10, -4 }, { 42603, 10, -4 }, { 19468, 10, -4 }, { 252, 10, -3 }, { 17406, 10, -4 }, { -9048, 10, -4 }, { 24849, 10, -4 }, { -1111, 10, -3 }, { -20615, 10, -4 }, { 34354, 10, -4 }, { 22787, 10, -4 }, { -16491, 10, -4 }, { -23662, 10, -4 }, { -28662, 10, -4 }, { 41797, 10, -4 }, { -33662, 10, -4 }, { 3023, 10, -3 }, { 39735, 10, -4 }, { -18662, 10, -4 }, { -38662, 10, -4 }, { -23662, 10, -4 }, { -33662, 10, -4 }, { 22314, 10, -4 }, { 8194, 10, -4 }, { 19458, 10, -4 }, { 24781, 10, -4 }, { 33956, 10, -4 }, { 26156, 10, -4 }, { 46737, 10, -4 }, { 41414, 10, -4 }, { 3224, 10, -3 }, { 40039, 10, -4 }, { 10747, 10, -4 }, { 45879, 10, -4 }, { 48355, 10, -4 }, { 22744, 10, -4 }, { 25221, 10, -4 }, { 7923, 10, -4 }, { 1413, 10, -3 }, { 11653, 10, -4 }, { 5072, 10, -4 }, { -4433, 10, -4 }, { -4913, 10, -4 }, { -10236, 10, -4 }, { 16894, 10, -4 }, { -28662, 10, -4 }, { 4769, 10, -3 }, { 28951, 10, -4 }, { -42603, 10, -4 }, { 4435, 10, -3 }, { -12462, 10, -4 }, { 4231, 10, -3 }, { -19043, 10, -4 }, { -44862, 10, -4 }, { -20562, 10, -4 }, { -36762, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 14, 19, 20, 20, 22, 22, 23, 24, 26, 26, 28, 29, 30, 32, 33, 34 }, aid2 { 27, 29, 1, 16, 6, 23, 24, 26, 27, 28, 30, 29, 32, 31, 33, 31, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 697, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07B38000000000000000000000000000001600000003060C0 00000000005801F400001E00100800000D3CE19E063CCEF2C99200A80335F75C00828020312220 08D9A1BE6C980A36F6C291B384700866F611D8D80798D9F28E80000000000A0000000000000014 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)bu tanoyl]amino]-3-(1H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)-1 -oxobutyl]amino]-3-(1H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)bu tanoyl]amino]-3-(1H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[cyclohexyl(oxidanyl)methyl]-4-(2-hydroxyphenyl)b utanoyl]amino]-3-(1H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)bu tanoyl]amino]-3-(1H-indol-3-yl)propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C28H34N2O5/c31-25-13-7-4-8-18(25)14-15-22(26(32)19- 9-2-1-3-10-19)27(33)30-24(28(34)35)16-20-17-29-23-12-6-5-11-21(20)23/h4-8,11-1 3,17,19,22,24,26,29,31-32H,1-3,9-10,14-16H2,(H,30,33)(H,34,35)/t22?,24-,26?/m0 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PNTLOYNQIYSHFT-NEQFMPMPSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 478246772, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C28H34N2O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 47857996, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CCC(CC1)C(C(CCC2=CC=CC=C2O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O )O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CCC(CC1)C(C(CCC2=CC=CC=C2O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43 )C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 123, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 478246772, 10, -6 } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }