PC-Compounds ::= { { id { id cid 68705888 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 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, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 44, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48 }, aid2 { 96, 19, 26, 44, 30, 46, 29, 38, 47, 38, 11, 12, 13, 19, 21, 27, 20, 25, 35, 14, 49, 50, 15, 51, 52, 16, 53, 54, 17, 55, 56, 18, 57, 58, 19, 59, 60, 22, 61, 62, 23, 63, 64, 24, 29, 30, 31, 65, 66, 67, 68, 69, 70, 26, 32, 26, 36, 38, 71, 72, 29, 33, 34, 33, 34, 73, 40, 41, 74, 75, 37, 76, 39, 77, 39, 78, 79, 42, 80, 43, 81, 45, 82, 45, 83, 84, 85, 86, 87, 88, 89, 90, 48, 91, 92, 93, 94, 95 }, order { single, double, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 63056, 10, -4 }, { 57577, 10, -4 }, { 97182, 10, -4 }, { 90039, 10, -4 }, { 106967, 10, -4 }, { 70004, 10, -4 }, { 57112, 10, -4 }, { 37542, 10, -4 }, { 70469, 10, -4 }, { 84614, 10, -4 }, { 27757, 10, -4 }, { 40648, 10, -4 }, { 4422, 10, -3 }, { 21078, 10, -4 }, { 3397, 10, -3 }, { 54005, 10, -4 }, { 11293, 10, -4 }, { 37076, 10, -4 }, { 60684, 10, -4 }, { 94076, 10, -4 }, { 77147, 10, -4 }, { 4615, 10, -4 }, { 30398, 10, -4 }, { 99912, 10, -4 }, { 84614, 10, -4 }, { 94076, 10, -4 }, { 73575, 10, -4 }, { 90504, 10, -4 }, { 97182, 10, -4 }, { 86932, 10, -4 }, { 7404, 10, -3 }, { 109912, 10, -4 }, { 93611, 10, -4 }, { 80719, 10, -4 }, { 75953, 10, -4 }, { 75953, 10, -4 }, { 67293, 10, -4 }, { 66897, 10, -4 }, { 67293, 10, -4 }, { 114912, 10, -4 }, { 114912, 10, -4 }, { 124912, 10, -4 }, { 124912, 10, -4 }, { 90504, 10, -4 }, { 129912, 10, -4 }, { 99824, 10, -4 }, { 63325, 10, -4 }, { 66432, 10, -4 }, { 30069, 10, -4 }, { 22493, 10, -4 }, { 44474, 10, -4 }, { 46118, 10, -4 }, { 46533, 10, -4 }, { 38956, 10, -4 }, { 18766, 10, -4 }, { 26342, 10, -4 }, { 30144, 10, -4 }, { 28501, 10, -4 }, { 51692, 10, -4 }, { 59269, 10, -4 }, { 13606, 10, -4 }, { 603, 10, -3 }, { 40902, 10, -4 }, { 42546, 10, -4 }, { 0, 10, 0 }, { 474, 10, -4 }, { 9229, 10, -4 }, { 25783, 10, -4 }, { 26257, 10, -4 }, { 35013, 10, -4 }, { 77401, 10, -4 }, { 79044, 10, -4 }, { 67974, 10, -4 }, { 99677, 10, -4 }, { 78793, 10, -4 }, { 75953, 10, -4 }, { 75953, 10, -4 }, { 61924, 10, -4 }, { 61924, 10, -4 }, { 111812, 10, -4 }, { 111812, 10, -4 }, { 128012, 10, -4 }, { 128012, 10, -4 }, { 95119, 10, -4 }, { 86363, 10, -4 }, { 85889, 10, -4 }, { 136112, 10, -4 }, { 98545, 10, -4 }, { 105891, 10, -4 }, { 101102, 10, -4 }, { 595, 10, -2 }, { 57856, 10, -4 }, { 60538, 10, -4 }, { 68358, 10, -4 }, { 72325, 10, -4 }, { 73056, 10, -4 } }, y { { 0, 10, 0 }, { 8585, 10, -3 }, { 13916, 10, -3 }, { 70159, 10, -4 }, { 101993, 10, -4 }, { 4783, 10, -3 }, { 59397, 10, -4 }, { 63521, 10, -4 }, { 74283, 10, -4 }, { 116608, 10, -4 }, { 65584, 10, -4 }, { 54016, 10, -4 }, { 70964, 10, -4 }, { 5814, 10, -3 }, { 46573, 10, -4 }, { 68902, 10, -4 }, { 60203, 10, -4 }, { 37068, 10, -4 }, { 76345, 10, -4 }, { 11356, 10, -3 }, { 81726, 10, -4 }, { 5276, 10, -3 }, { 29625, 10, -4 }, { 121608, 10, -4 }, { 126608, 10, -4 }, { 129655, 10, -4 }, { 64778, 10, -4 }, { 96612, 10, -4 }, { 104055, 10, -4 }, { 79664, 10, -4 }, { 91231, 10, -4 }, { 121608, 10, -4 }, { 87107, 10, -4 }, { 98674, 10, -4 }, { 111608, 10, -4 }, { 131608, 10, -4 }, { 116608, 10, -4 }, { 57335, 10, -4 }, { 126608, 10, -4 }, { 112947, 10, -4 }, { 130268, 10, -4 }, { 112947, 10, -4 }, { 130268, 10, -4 }, { 146603, 10, -4 }, { 121608, 10, -4 }, { 68096, 10, -4 }, { 40387, 10, -4 }, { 30881, 10, -4 }, { 71336, 10, -4 }, { 6886, 10, -3 }, { 49137, 10, -4 }, { 56936, 10, -4 }, { 76717, 10, -4 }, { 74241, 10, -4 }, { 52388, 10, -4 }, { 54864, 10, -4 }, { 51452, 10, -4 }, { 43653, 10, -4 }, { 6315, 10, -3 }, { 65626, 10, -4 }, { 65955, 10, -4 }, { 63479, 10, -4 }, { 32189, 10, -4 }, { 39988, 10, -4 }, { 569, 10, -2 }, { 48145, 10, -4 }, { 48619, 10, -4 }, { 33766, 10, -4 }, { 2501, 10, -3 }, { 25484, 10, -4 }, { 59899, 10, -4 }, { 67698, 10, -4 }, { 9251, 10, -3 }, { 85828, 10, -4 }, { 104567, 10, -4 }, { 105408, 10, -4 }, { 137808, 10, -4 }, { 113508, 10, -4 }, { 129708, 10, -4 }, { 107578, 10, -4 }, { 135637, 10, -4 }, { 107578, 10, -4 }, { 135637, 10, -4 }, { 150744, 10, -4 }, { 151218, 10, -4 }, { 142463, 10, -4 }, { 121608, 10, -4 }, { 6203, 10, -3 }, { 66818, 10, -4 }, { 74163, 10, -4 }, { 45266, 10, -4 }, { 37466, 10, -4 }, { 28955, 10, -4 }, { 24988, 10, -4 }, { 32808, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 10, 20, 21, 21, 24, 25, 25, 28, 28, 30, 31, 32, 32, 35, 36, 37, 40, 41, 42, 43 }, aid2 { 20, 25, 35, 24, 30, 31, 26, 26, 36, 33, 34, 33, 34, 40, 41, 37, 39, 39, 42, 43, 45, 45 } } } } } }, 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 { 965, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 19 }, { 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 '00000371F07F38000400000000000000000000000001600000003C60 8000000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B5F75C048288203762 2008D821BF6CD80E26FAC4F5BB87312866C619D8E9879AD9F39E88000100000010001000020000 002000000000000000'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 "ethyl 2-[N-[3-(dibutylamino)propanoyl]-2-methoxy-4-(1-methoxy-2-phenyl-indolizine-3 -carbonyl)anilino]acetate;hydrochloride" }, { 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 "2-[N-[3-(dibutylamino)-1-oxopropyl]-2-methoxy-4-[(1-methox y-2-phenyl-3-indolizinyl)-oxomethyl]anilino]acetic acid ethyl ester;hydrochloride" }, { 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 "ethyl 2-[N-[3-(dibutylamino)propanoyl]-2-methoxy-4-(1-methoxy-2-phenylindoli zine-3-carbonyl)anilino]acetate;hydrochloride" }, { 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 "ethyl 2-[N-[3-(dibutylamino)propanoyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3- carbonyl)anilino]acetate;hydrochloride" }, { 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 "ethyl 2-[3-(dibutylamino)propanoyl-[2-methoxy-4-(1-methoxy-2-phenyl-indolizin-3-yl) carbonyl-phenyl]amino]ethanoate;hydrochloride" }, { 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 "2-[N-[3-(dibutylamino)propanoyl]-2-methoxy-4-(1-methoxy-2- phenyl-indolizine-3-carbonyl)anilino]acetic acid ethyl ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C38H47N3O6.ClH/c1-6-9-22-39(23-10-7-2)25-21-33(42 )41(27-34(43)47-8-3)30-20-19-29(26-32(30)45-4)37(44)36-35(28-16-12-11-13-17-28 )38(46-5)31-18-14-15-24-40(31)36;/h11-20,24,26H,6-10,21-23,25,27H2,1-5H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YKSYGJSQFYKXKW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "677.3231640" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C38H48ClN3O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "678.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCN(CCCC)CCC(=O)N(CC(=O)OCC)C1=C(C=C(C=C1)C(=O)C2=C(C(=C 3N2C=CC=C3)OC)C4=CC=CC=C4)OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCN(CCCC)CCC(=O)N(CC(=O)OCC)C1=C(C=C(C=C1)C(=O)C2=C(C(=C 3N2C=CC=C3)OC)C4=CC=CC=C4)OC.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 { 898, 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 "677.3231640" } }, count { heavy-atom 48, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }