PC-Compounds ::= { { id { id cid 69671755 }, 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, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 35, 35, 35, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 42, 42, 42 }, aid2 { 11, 19, 17, 67, 17, 24, 36, 41, 42, 41, 14, 15, 17, 18, 21, 27, 35, 36, 37, 12, 14, 43, 13, 44, 45, 15, 46, 47, 48, 49, 50, 51, 18, 20, 22, 24, 29, 30, 23, 52, 53, 22, 26, 54, 31, 55, 56, 25, 33, 34, 28, 57, 32, 58, 32, 36, 33, 59, 34, 60, 38, 61, 62, 63, 64, 65, 39, 40, 66, 41, 68, 69, 70, 71, 72, 73, 74, 75, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, 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 } }, 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 { { 140991, 10, -4 }, { 169881, 10, -4 }, { 173453, 10, -4 }, { 95172, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 156989, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 144098, 10, -4 }, { 137419, 10, -4 }, { 140526, 10, -4 }, { 153883, 10, -4 }, { 150311, 10, -4 }, { 10458, 10, -3 }, { 166774, 10, -4 }, { 98744, 10, -4 }, { 131206, 10, -4 }, { 11458, 10, -3 }, { 89282, 10, -4 }, { 98744, 10, -4 }, { 11958, 10, -3 }, { 101851, 10, -4 }, { 111636, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 128099, 10, -4 }, { 124528, 10, -4 }, { 12958, 10, -3 }, { 71962, 10, -4 }, { 118314, 10, -4 }, { 114743, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 13458, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 138031, 10, -4 }, { 133594, 10, -4 }, { 13195, 10, -3 }, { 134388, 10, -4 }, { 14032, 10, -3 }, { 160021, 10, -4 }, { 154088, 10, -4 }, { 147998, 10, -4 }, { 155575, 10, -4 }, { 113504, 10, -4 }, { 120406, 10, -4 }, { 10067, 10, -3 }, { 120657, 10, -4 }, { 113754, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 13224, 10, -3 }, { 126454, 10, -4 }, { 128504, 10, -4 }, { 135406, 10, -4 }, { 66592, 10, -4 }, { 116388, 10, -4 }, { 110602, 10, -4 }, { 6001, 10, -3 }, { 175948, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 13995, 10, -3 }, { 13768, 10, -3 }, { 129211, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 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 }, { 2986, 10, -3 }, { 1486, 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 }, { -29076, 10, -4 }, { 11813, 10, -4 }, { -3879, 10, -4 }, { 1986, 10, -3 }, { 2486, 10, -3 }, { 27907, 10, -4 }, { 2852, 10, -3 }, { 2307, 10, -4 }, { 245, 10, -4 }, { 2986, 10, -3 }, { 986, 10, -3 }, { 2486, 10, -3 }, { 5626, 10, -4 }, { -11322, 10, -4 }, { 2852, 10, -3 }, { 1486, 10, -3 }, { 7688, 10, -4 }, { -926, 10, -3 }, { 1486, 10, -3 }, { 2986, 10, -3 }, { 2986, 10, -3 }, { 3718, 10, -3 }, { 986, 10, -3 }, { 986, 10, -3 }, { 2486, 10, -3 }, { 2486, 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 }, { 3606, 10, -3 }, { 366, 10, -3 }, { 10241, 10, -4 }, { -17215, 10, -4 }, { 22414, 10, -4 }, { 264, 10, -2 }, { 1176, 10, -3 }, { 13581, 10, -4 }, { -13875, 10, -4 }, { 1796, 10, -3 }, { -3986, 10, -3 }, { 34609, 10, -4 }, { 34609, 10, -4 }, { 3408, 10, -3 }, { 4255, 10, -3 }, { 4028, 10, -3 }, { 15229, 10, -4 }, { 676, 10, -3 }, { 4491, 10, -4 }, { 4491, 10, -4 }, { 676, 10, -3 }, { 15229, 10, -4 }, { 30229, 10, -4 }, { 2176, 10, -3 }, { 1949, 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, 19, 19, 21, 21, 25, 25, 26, 27, 28, 29, 30 }, aid2 { 18, 21, 27, 1, 18, 22, 29, 30, 22, 26, 33, 34, 28, 32, 32, 33, 34 } } } } } }, 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 { 95, 10, 1 } }, { 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 1 }, { 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 8000000000005801F000001E00000800000C3CE19E063ECEB30C1E00A803B5F75C008288203722 2008D821BE6CD80E26F2C4B5BB873928E4C611D8E987BCCDE0DE20000000000000004000000000 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-[isopropyl-(2-methoxy-2-oxo-ethyl)car bamoyl]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-[[(2-methoxy-2-oxoethyl)-propan-2-yl 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-[(2-methoxy-2-oxoethyl)-propan -2-ylcarbamoyl]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-[(2-methoxy-2-oxoethyl)-propan-2-ylca rbamoyl]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-[(2-methoxy-2-oxidanylidene-ethyl)-pr opan-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-[isopropyl-(2-keto-2-methoxy-ethyl)ca rbamoyl]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/c1-5-6-8-23-17-25-18-24(31(38)35(21(2) 3)20-28(36)41-4)14-16-34(25)29(23)30(37)22-10-12-26(13-11-22)42-27-9-7-15-33(1 9-27)32(39)40/h10-14,16-18,21,27H,5-9,15,19-20H2,1-4H3,(H,39,40)/t27-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SKLAQLCZUPSWJO-HHHXNRCGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 63, 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)N(CC(=O)OC)C(C)C)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)N(CC(=O)OC)C(C)C)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 { 118, 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 } } }