PC-Compounds ::= { { id { id cid 65937 }, 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 }, element { cl, cl, 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, 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, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29 }, aid2 { 28, 30, 14, 20, 27, 22, 23, 59, 23, 10, 13, 14, 11, 22, 46, 12, 31, 32, 14, 15, 33, 16, 34, 35, 17, 36, 37, 19, 38, 39, 18, 40, 41, 20, 42, 43, 21, 44, 45, 23, 47, 48, 49, 50, 51, 52, 53, 24, 25, 26, 28, 54, 29, 55, 56, 57, 58, 30, 30, 60 }, order { single, single, double, single, single, 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, 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 } }, stereo { tetrahedral { center 11, above 9, top 14, bottom 15, below 33, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 5135, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 5135, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { -425, 10, -2 }, { -525, 10, -2 }, { 25, 10, -2 }, { 475, 10, -2 }, { -75, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 175, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 525, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { 23577, 10, -4 }, { 16674, 10, -4 }, { -6, 10, -2 }, { 31423, 10, -4 }, { 38326, 10, -4 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { 8577, 10, -4 }, { 1674, 10, -4 }, { 38577, 10, -4 }, { 31674, 10, -4 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { 46423, 10, -4 }, { 53326, 10, -4 }, { -106, 10, -2 }, { 16423, 10, -4 }, { 23326, 10, -4 }, { 31674, 10, -4 }, { 38577, 10, -4 }, { 57869, 10, -4 }, { 556, 10, -2 }, { 47131, 10, -4 }, { -244, 10, -2 }, { -244, 10, -2 }, { 47131, 10, -4 }, { 556, 10, -2 }, { 57869, 10, -4 }, { 356, 10, -2 }, { -406, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 24, 24, 25, 26, 28, 29 }, aid2 { 9, 25, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 55, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 14 }, { 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 "2021.10.14" }, value binary '00000371E07B38000600000000000000000000000000000000003000 00000000000000010000001E02100800000C2AE19826320883C00600880221D218008200002405 00088AC18806C8086032819731946108669600888987BC9F028E04000020000000040800004000 000008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4R)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pen tyl)amino]-5-oxo-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4R)-4-[[(3,4-dichlorophenyl)-oxomethyl]amino]-5-[3-methox ypropyl(pentyl)amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4R)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypro pyl(pentyl)amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4R)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pen tyl)amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4R)-4-[(3,4-dichlorophenyl)carbonylamino]-5-[3-methoxypro pyl(pentyl)amino]-5-oxidanylidene-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4R)-5-[amyl(3-methoxypropyl)amino]-4-[(3,4-dichlorobenzoy l)amino]-5-keto-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)1 8(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3 ,(H,24,28)(H,26,27)/t18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QNQZBKQEIFTHFZ-GOSISDBHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.1531774" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30Cl2N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 959, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.1531774" } }, count { heavy-atom 30, 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 } } }