PC-Compounds ::= { { id { id cid 69671753 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 37, 37, 37, 38, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 11, 22, 18, 75, 18, 26, 35, 40, 42, 40, 14, 15, 18, 19, 20, 30, 17, 35, 60, 12, 14, 43, 13, 44, 45, 15, 46, 47, 48, 49, 50, 51, 19, 21, 23, 25, 31, 32, 26, 23, 28, 24, 52, 53, 33, 34, 54, 37, 55, 56, 40, 57, 58, 29, 28, 35, 36, 59, 38, 39, 36, 61, 62, 63, 64, 65, 66, 67, 38, 68, 39, 69, 70, 41, 71, 72, 73, 74, 76, 77, 78, 79, 80, 81 }, order { single, single, single, single, double, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 14, bottom 12, below 43, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 149651, 10, -4 }, { 178541, 10, -4 }, { 182113, 10, -4 }, { 103833, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 16565, 10, -3 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 152758, 10, -4 }, { 14608, 10, -3 }, { 149186, 10, -4 }, { 162543, 10, -4 }, { 158971, 10, -4 }, { 113241, 10, -4 }, { 54641, 10, -4 }, { 175435, 10, -4 }, { 107404, 10, -4 }, { 97942, 10, -4 }, { 123241, 10, -4 }, { 139866, 10, -4 }, { 107404, 10, -4 }, { 128241, 10, -4 }, { 45981, 10, -4 }, { 110511, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 120296, 10, -4 }, { 89282, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 13676, 10, -3 }, { 133188, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 138241, 10, -4 }, { 126975, 10, -4 }, { 123403, 10, -4 }, { 3732, 10, -3 }, { 143241, 10, -4 }, { 2, 10, 0 }, { 146691, 10, -4 }, { 142254, 10, -4 }, { 14061, 10, -3 }, { 143048, 10, -4 }, { 148981, 10, -4 }, { 168681, 10, -4 }, { 162749, 10, -4 }, { 156659, 10, -4 }, { 164235, 10, -4 }, { 122164, 10, -4 }, { 129067, 10, -4 }, { 109331, 10, -4 }, { 129317, 10, -4 }, { 122414, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 44272, 10, -4 }, { 46541, 10, -4 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 62741, 10, -4 }, { 54272, 10, -4 }, { 1409, 10, -2 }, { 135114, 10, -4 }, { 75252, 10, -4 }, { 137164, 10, -4 }, { 144067, 10, -4 }, { 125048, 10, -4 }, { 119262, 10, -4 }, { 184608, 10, -4 }, { 14861, 10, -3 }, { 146341, 10, -4 }, { 137871, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -5941, 10, -4 }, { -38581, 10, -4 }, { -21633, 10, -4 }, { -5136, 10, -4 }, { 3986, 10, -3 }, { 3486, 10, -3 }, { 1986, 10, -3 }, { -27014, 10, -4 }, { 1486, 10, -3 }, { 2486, 10, -3 }, { -15447, 10, -4 }, { -2289, 10, -3 }, { -32395, 10, -4 }, { -17509, 10, -4 }, { -34457, 10, -4 }, { 1986, 10, -3 }, { 2986, 10, -3 }, { -29076, 10, -4 }, { 11813, 10, -4 }, { 2486, 10, -3 }, { 1986, 10, -3 }, { -3879, 10, -4 }, { 27907, 10, -4 }, { 2852, 10, -3 }, { 3486, 10, -3 }, { 2307, 10, -4 }, { 2486, 10, -3 }, { 2986, 10, -3 }, { 245, 10, -4 }, { 986, 10, -3 }, { 212, 10, -2 }, { 3852, 10, -3 }, { 5626, 10, -4 }, { -11322, 10, -4 }, { 2986, 10, -3 }, { 1486, 10, -3 }, { 2852, 10, -3 }, { 7688, 10, -4 }, { -926, 10, -3 }, { 2986, 10, -3 }, { 3718, 10, -3 }, { 2986, 10, -3 }, { -14168, 10, -4 }, { -1801, 10, -3 }, { -2581, 10, -3 }, { -33268, 10, -4 }, { -38591, 10, -4 }, { -16635, 10, -4 }, { -11312, 10, -4 }, { -4021, 10, -3 }, { -37733, 10, -4 }, { 13754, 10, -4 }, { 17739, 10, -4 }, { 338, 10, -2 }, { 34626, 10, -4 }, { 30641, 10, -4 }, { 39609, 10, -4 }, { 39609, 10, -4 }, { 3606, 10, -3 }, { 1866, 10, -3 }, { 366, 10, -3 }, { 243, 10, -2 }, { 1583, 10, -3 }, { 181, 10, -2 }, { 3542, 10, -3 }, { 4389, 10, -3 }, { 4162, 10, -3 }, { 10241, 10, -4 }, { -17215, 10, -4 }, { 1176, 10, -3 }, { 22414, 10, -4 }, { 264, 10, -2 }, { 13581, 10, -4 }, { -13875, 10, -4 }, { -3986, 10, -3 }, { 3408, 10, -3 }, { 4255, 10, -3 }, { 4028, 10, -3 }, { 35229, 10, -4 }, { 2676, 10, -3 }, { 2449, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 9, 11, 16, 16, 20, 20, 22, 22, 27, 27, 29, 29, 30, 33, 34 }, aid2 { 19, 20, 30, 1, 19, 23, 23, 28, 33, 34, 28, 36, 38, 39, 36, 38, 39 } } } } } }, 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 { 964, 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 7 }, { 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 12 }, { 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 '00000371F07F38000000000000000000000000000001600000003C58 8000000000005801F000001E00100800000C9CE19E063ECEB3CC1E00A803B5F75C008288203722 2008D821BE6CD80E26FAC4B5BB873928E6D611D8E987BCCDE0DE20000000000000004000000000 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 "(3R)-3-[4-[2-butyl-7-[(3-methoxy-1,1-dimethyl-3-oxo-propyl )carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic 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 "(3R)-3-[4-[[2-butyl-7-[[(4-methoxy-2-methyl-4-oxobutan-2-y l)amino]-oxomethyl]-3-indolizinyl]-oxomethyl]phenoxy]-1-piperidinecarboxylic 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 "(3R)-3-[4-[2-butyl-7-[(4-methoxy-2-methyl-4-oxobuta n-2-yl)carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic 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 "(3R)-3-[4-[2-butyl-7-[(4-methoxy-2-methyl-4-oxobutan-2-yl) carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic 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 "(3R)-3-[4-[2-butyl-7-[(4-methoxy-2-methyl-4-oxidanylidene- butan-2-yl)carbamoyl]indolizin-3-yl]carbonylphenoxy]piperidine-1-carboxylic 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 "(3R)-3-[4-[2-butyl-7-[(3-keto-3-methoxy-1,1-dimethyl-propy l)carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic 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/C32H39N3O7/c1-5-6-8-22-17-24-18-23(30(38)33-32(2, 3)19-27(36)41-4)14-16-35(24)28(22)29(37)21-10-12-25(13-11-21)42-26-9-7-15-34(2 0-26)31(39)40/h10-14,16-18,26H,5-9,15,19-20H2,1-4H3,(H,33,38)(H,39,40)/t26-/m1 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BNARBDAPASZYFY-AREMUKBSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 59, 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 "577.27880059" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H39N3O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "577.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=C(N2C=CC(=CC2=C1)C(=O)NC(C)(C)CC(=O)OC)C(=O)C3=CC=C (C=C3)OC4CCCN(C4)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=C(N2C=CC(=CC2=C1)C(=O)NC(C)(C)CC(=O)OC)C(=O)C3=CC=C (C=C3)O[C@@H]4CCCN(C4)C(=O)O" }, { 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 { 127, 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 "577.27880059" } }, count { heavy-atom 42, 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 } } }