PC-Compounds ::= { { id { id cid 54758491 }, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, element { cl, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 32, 34, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 42, 43, 44, 45, 45, 45, 47, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 52, 53, 53, 54, 54, 55, 56, 56, 56 }, aid2 { 30, 21, 32, 33, 90, 33, 46, 99, 46, 48, 50, 47, 106, 49, 110, 51, 56, 13, 14, 17, 15, 16, 18, 15, 57, 58, 16, 59, 60, 61, 62, 63, 64, 19, 20, 65, 21, 66, 67, 22, 23, 24, 25, 68, 69, 26, 70, 27, 71, 28, 72, 29, 73, 30, 74, 30, 75, 31, 76, 31, 77, 78, 33, 79, 80, 35, 37, 38, 81, 36, 82, 83, 40, 41, 84, 85, 86, 87, 88, 89, 42, 43, 44, 43, 91, 44, 92, 45, 46, 93, 94, 95, 96, 97, 98, 48, 49, 100, 101, 102, 103, 104, 51, 52, 53, 54, 105, 55, 107, 55, 108, 109, 111, 112, 113 }, order { single, single, single, 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, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 11, top 19, bottom 20, below 65, parity any, type tetrahedral }, tetrahedral { center 42, above 39, top 45, bottom 46, below 93, parity any, type tetrahedral }, tetrahedral { center 47, above 8, top 48, bottom 49, below 100, parity any, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, conformers { { x { { 0, 10, 0 }, { 43301, 10, -4 }, { 60622, 10, -4 }, { 43301, 10, -4 }, { 124724, 10, -4 }, { 133385, 10, -4 }, { 117341, 10, -4 }, { 117341, 10, -4 }, { 134662, 10, -4 }, { 100021, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 866, 10, -3 }, { 60622, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 107404, 10, -4 }, { 116064, 10, -4 }, { 116064, 10, -4 }, { 107404, 10, -4 }, { 98744, 10, -4 }, { 116064, 10, -4 }, { 107404, 10, -4 }, { 124724, 10, -4 }, { 116064, 10, -4 }, { 107404, 10, -4 }, { 124724, 10, -4 }, { 107404, 10, -4 }, { 124724, 10, -4 }, { 126002, 10, -4 }, { 126002, 10, -4 }, { 134662, 10, -4 }, { 117341, 10, -4 }, { 108681, 10, -4 }, { 126002, 10, -4 }, { 108681, 10, -4 }, { 126002, 10, -4 }, { 117341, 10, -4 }, { 9136, 10, -3 }, { 19875, 10, -4 }, { 2386, 10, -3 }, { 45422, 10, -4 }, { 49407, 10, -4 }, { 2386, 10, -3 }, { 19875, 10, -4 }, { 49407, 10, -4 }, { 45422, 10, -4 }, { 34641, 10, -4 }, { 3252, 10, -3 }, { 28535, 10, -4 }, { 45422, 10, -4 }, { 49407, 10, -4 }, { 1732, 10, -3 }, { 3135, 10, -3 }, { 37932, 10, -4 }, { 51962, 10, -4 }, { 3291, 10, -4 }, { 1732, 10, -3 }, { 51962, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 54082, 10, -4 }, { 58067, 10, -4 }, { 102034, 10, -4 }, { 118185, 10, -4 }, { 12217, 10, -3 }, { 101204, 10, -4 }, { 107404, 10, -4 }, { 113604, 10, -4 }, { 101844, 10, -4 }, { 93374, 10, -4 }, { 95643, 10, -4 }, { 60622, 10, -4 }, { 102034, 10, -4 }, { 130094, 10, -4 }, { 116064, 10, -4 }, { 102034, 10, -4 }, { 130094, 10, -4 }, { 110504, 10, -4 }, { 102034, 10, -4 }, { 104304, 10, -4 }, { 130094, 10, -4 }, { 120632, 10, -4 }, { 128122, 10, -4 }, { 132107, 10, -4 }, { 136782, 10, -4 }, { 140768, 10, -4 }, { 131371, 10, -4 }, { 117341, 10, -4 }, { 103312, 10, -4 }, { 131371, 10, -4 }, { 117341, 10, -4 }, { 140031, 10, -4 }, { 8826, 10, -3 }, { 85991, 10, -4 }, { 9446, 10, -3 } }, y { { 368, 10, -2 }, { 1118, 10, -2 }, { 1318, 10, -2 }, { 1318, 10, -2 }, { 1655, 10, -2 }, { 1505, 10, -2 }, { 362, 10, -2 }, { 562, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 668, 10, -2 }, { 868, 10, -2 }, { 718, 10, -2 }, { 718, 10, -2 }, { 818, 10, -2 }, { 818, 10, -2 }, { 568, 10, -2 }, { 968, 10, -2 }, { 518, 10, -2 }, { 518, 10, -2 }, { 1018, 10, -2 }, { 568, 10, -2 }, { 418, 10, -2 }, { 418, 10, -2 }, { 568, 10, -2 }, { 518, 10, -2 }, { 368, 10, -2 }, { 368, 10, -2 }, { 518, 10, -2 }, { 418, 10, -2 }, { 418, 10, -2 }, { 1168, 10, -2 }, { 1268, 10, -2 }, { 1055, 10, -2 }, { 1105, 10, -2 }, { 1205, 10, -2 }, { 955, 10, -2 }, { 1105, 10, -2 }, { 1405, 10, -2 }, { 1255, 10, -2 }, { 1255, 10, -2 }, { 1505, 10, -2 }, { 1355, 10, -2 }, { 1355, 10, -2 }, { 1555, 10, -2 }, { 1555, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 72877, 10, -4 }, { 65974, 10, -4 }, { 65974, 10, -4 }, { 72877, 10, -4 }, { 87626, 10, -4 }, { 80723, 10, -4 }, { 80723, 10, -4 }, { 87626, 10, -4 }, { 506, 10, -2 }, { 102626, 10, -4 }, { 95723, 10, -4 }, { 95974, 10, -4 }, { 102877, 10, -4 }, { 63, 10, -1 }, { 387, 10, -2 }, { 387, 10, -2 }, { 63, 10, -1 }, { 549, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 549, 10, -2 }, { 387, 10, -2 }, { 110974, 10, -4 }, { 117877, 10, -4 }, { 1024, 10, -2 }, { 104674, 10, -4 }, { 111577, 10, -4 }, { 955, 10, -2 }, { 893, 10, -2 }, { 955, 10, -2 }, { 115869, 10, -4 }, { 1136, 10, -2 }, { 105131, 10, -4 }, { 138, 10, -1 }, { 1224, 10, -2 }, { 1224, 10, -2 }, { 1567, 10, -2 }, { 1386, 10, -2 }, { 1386, 10, -2 }, { 160869, 10, -4 }, { 1586, 10, -2 }, { 150131, 10, -4 }, { 1686, 10, -2 }, { 481, 10, -2 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 243, 10, -2 }, { 624, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 693, 10, -2 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 19, 19, 20, 20, 22, 23, 24, 25, 26, 27, 28, 29, 36, 36, 39, 39, 40, 41, 42, 47, 50, 50, 51, 52, 53, 54 }, aid2 { 20, 22, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 40, 41, 43, 44, 43, 44, 45, 8, 51, 52, 53, 54, 55, 55 } } } } } }, 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 { 796, 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 11 }, { 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 4 }, { 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 17 }, { 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 '00000371F07F3C000400000000000000000000000000000000003C60 C1820000000000015400001E02000800000D3EE19826320E83000600880220D208028208002025 000888014E8E880F763285B71F97782AE5C0119BA80798C8E08EC4000000000040008800000000 008000000000000000'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 "2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]eth oxy]acetic acid;2-(4-isobutylphenyl)propanoic acid;3-(2-methoxyphenoxy)propane-1,2-diol" }, { 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 "2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]etho xy]acetic acid;3-(2-methoxyphenoxy)propane-1,2-diol;2-[4-(2-methylpropyl)phenyl]propano ic 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 "2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]etho xy]acetic acid;3-(2-methoxyphenoxy)propane-1,2-diol;2-[4-(2-methylpropyl)phenyl]propano ic 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 "2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]etho xy]acetic acid;3-(2-methoxyphenoxy)propane-1,2-diol;2-[4-(2-methylpropyl)phenyl]propano ic 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 "2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]eth oxy]ethanoic acid;3-(2-methoxyphenoxy)propane-1,2-diol;2-[4-(2-methylpropyl)phenyl]propano ic 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 "2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy] acetic acid;2-(4-isobutylphenyl)propionic acid;3-(2-methoxyphenoxy)propane-1,2-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H25ClN2O3.C13H18O2.C10H14O4/c22-19-8-6-18(7-9- 19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;1-9(2)8-11-4-6 -12(7-5-11)10(3)13(14)15;1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h1-9,21H,10-16H2,( H,25,26);4-7,9-10H,8H2,1-3H3,(H,14,15);2-5,8,11-12H,6-7H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KUDRHOVNPMNVBC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "792.3752591" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C44H57ClN2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "793.4" }, { 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)CC1=CC=C(C=C1)C(C)C(=O)O.COC1=CC=CC=C1OCC(CO)O.C1CN(C CN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl" }, { 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)CC1=CC=C(C=C1)C(C)C(=O)O.COC1=CC=CC=C1OCC(CO)O.C1CN(C CN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 149, 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 "792.3752591" } }, count { heavy-atom 56, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }