PC-Compounds ::= { { id { id cid 19754424 }, 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 }, element { 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 39 }, aid2 { 15, 23, 22, 38, 77, 38, 7, 8, 9, 18, 20, 25, 10, 40, 41, 11, 42, 43, 12, 44, 45, 13, 46, 47, 14, 48, 49, 15, 50, 51, 16, 52, 53, 17, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 19, 22, 21, 24, 21, 27, 64, 26, 30, 31, 34, 35, 29, 65, 32, 33, 28, 66, 29, 38, 67, 32, 68, 33, 69, 70, 71, 36, 72, 37, 73, 39, 74, 39, 75, 76 }, order { 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, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 60071, 10, -4 }, { 96569, 10, -4 }, { 48235, 10, -4 }, { 39574, 10, -4 }, { 52927, 10, -4 }, { 74216, 10, -4 }, { 56034, 10, -4 }, { 43142, 10, -4 }, { 59605, 10, -4 }, { 49355, 10, -4 }, { 36464, 10, -4 }, { 56499, 10, -4 }, { 52462, 10, -4 }, { 26678, 10, -4 }, { 63177, 10, -4 }, { 45783, 10, -4 }, { 2, 10, 0 }, { 83678, 10, -4 }, { 89514, 10, -4 }, { 74216, 10, -4 }, { 83678, 10, -4 }, { 86784, 10, -4 }, { 66749, 10, -4 }, { 99514, 10, -4 }, { 65555, 10, -4 }, { 80106, 10, -4 }, { 65555, 10, -4 }, { 56895, 10, -4 }, { 56895, 10, -4 }, { 76534, 10, -4 }, { 63642, 10, -4 }, { 83212, 10, -4 }, { 70321, 10, -4 }, { 104514, 10, -4 }, { 104514, 10, -4 }, { 114514, 10, -4 }, { 114514, 10, -4 }, { 48235, 10, -4 }, { 119514, 10, -4 }, { 59859, 10, -4 }, { 61503, 10, -4 }, { 45454, 10, -4 }, { 37878, 10, -4 }, { 63431, 10, -4 }, { 65075, 10, -4 }, { 4553, 10, -3 }, { 43886, 10, -4 }, { 34151, 10, -4 }, { 41727, 10, -4 }, { 52673, 10, -4 }, { 5103, 10, -3 }, { 56287, 10, -4 }, { 57931, 10, -4 }, { 28991, 10, -4 }, { 21415, 10, -4 }, { 67003, 10, -4 }, { 68646, 10, -4 }, { 41169, 10, -4 }, { 41643, 10, -4 }, { 50398, 10, -4 }, { 15385, 10, -4 }, { 15859, 10, -4 }, { 24615, 10, -4 }, { 85604, 10, -4 }, { 65555, 10, -4 }, { 65555, 10, -4 }, { 51526, 10, -4 }, { 7846, 10, -3 }, { 57576, 10, -4 }, { 89279, 10, -4 }, { 68395, 10, -4 }, { 101414, 10, -4 }, { 101414, 10, -4 }, { 117614, 10, -4 }, { 117614, 10, -4 }, { 125714, 10, -4 }, { 42865, 10, -4 } }, y { { -1316, 10, -4 }, { 26394, 10, -4 }, { 66009, 10, -4 }, { 51009, 10, -4 }, { -35212, 10, -4 }, { 41009, 10, -4 }, { -44718, 10, -4 }, { -3315, 10, -3 }, { -27769, 10, -4 }, { -5216, 10, -3 }, { -40593, 10, -4 }, { -18264, 10, -4 }, { -61666, 10, -4 }, { -38531, 10, -4 }, { -10821, 10, -4 }, { -69109, 10, -4 }, { -45974, 10, -4 }, { 37961, 10, -4 }, { 46009, 10, -4 }, { 51009, 10, -4 }, { 54056, 10, -4 }, { 28456, 10, -4 }, { 6127, 10, -4 }, { 46009, 10, -4 }, { 36009, 10, -4 }, { 21013, 10, -4 }, { 56009, 10, -4 }, { 51009, 10, -4 }, { 41009, 10, -4 }, { 4065, 10, -4 }, { 15632, 10, -4 }, { 11508, 10, -4 }, { 23075, 10, -4 }, { 54669, 10, -4 }, { 37348, 10, -4 }, { 54669, 10, -4 }, { 37348, 10, -4 }, { 56009, 10, -4 }, { 46009, 10, -4 }, { -49597, 10, -4 }, { -41797, 10, -4 }, { -27398, 10, -4 }, { -29874, 10, -4 }, { -32648, 10, -4 }, { -24849, 10, -4 }, { -47282, 10, -4 }, { -55081, 10, -4 }, { -46346, 10, -4 }, { -4387, 10, -3 }, { -13385, 10, -4 }, { -21184, 10, -4 }, { -66545, 10, -4 }, { -58746, 10, -4 }, { -32778, 10, -4 }, { -35254, 10, -4 }, { -157, 10, -2 }, { -7901, 10, -4 }, { -64968, 10, -4 }, { -73723, 10, -4 }, { -73249, 10, -4 }, { -41833, 10, -4 }, { -50589, 10, -4 }, { -50115, 10, -4 }, { 59949, 10, -4 }, { 29809, 10, -4 }, { 62209, 10, -4 }, { 37909, 10, -4 }, { -1828, 10, -4 }, { 16911, 10, -4 }, { 10229, 10, -4 }, { 28969, 10, -4 }, { 60038, 10, -4 }, { 31979, 10, -4 }, { 60038, 10, -4 }, { 31979, 10, -4 }, { 46009, 10, -4 }, { 69109, 10, -4 } }, 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 { 6, 6, 6, 18, 19, 20, 20, 23, 23, 24, 24, 25, 26, 26, 27, 28, 30, 31, 34, 35, 36, 37 }, aid2 { 18, 20, 25, 19, 21, 21, 27, 30, 31, 34, 35, 29, 32, 33, 28, 29, 32, 33, 36, 37, 39, 39 } } } } } }, 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 { 738, 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 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 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 15 }, { 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 '00000371F07F38000000000000000000000000000001600000003C60 8000000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C008288203722 2008D821BE6CD80C26F2C4B5BB867928E6C011C8F987BCCDE0DEA0000000000000004000000000 000000000000000000'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 "3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine -7-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[4-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl -7-indolizinecarboxylic 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 "3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine- 7-carboxylic 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 "3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine- 7-carboxylic 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 "3-[4-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-ind olizine-7-carboxylic 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 "3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine -7-carboxylic 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/C33H38N2O4/c1-3-5-18-34(19-6-4-2)20-10-22-39-29-1 5-13-26(14-16-29)32(36)31-30(25-11-8-7-9-12-25)24-28-23-27(33(37)38)17-21-35(2 8)31/h7-9,11-17,21,23-24H,3-6,10,18-20,22H2,1-2H3,(H,37,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YHGOZIIZTKXLOL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 59, 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 "526.28315770" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H38N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "526.7" }, { 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)CCCOC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O) O)C4=CC=CC=C4" }, { 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)CCCOC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O) O)C4=CC=CC=C4" }, { 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 { 712, 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 "526.28315770" } }, count { heavy-atom 39, 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 1, tautomers -1 } } }