PC-Compounds ::= { { id { id cid 46261378 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 14, 15, 22, 7, 8, 12, 16, 18, 22, 13, 21, 49, 9, 33, 34, 10, 35, 36, 11, 37, 38, 11, 39, 40, 41, 42, 13, 14, 15, 15, 17, 43, 44, 19, 45, 46, 20, 47, 48, 20, 24, 25, 23, 50, 51, 26, 29, 30, 27, 52, 28, 53, 31, 32, 28, 54, 55, 31, 56, 32, 57, 58, 59 }, order { double, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 13685, 10, -3 }, { 113531, 10, -4 }, { 63981, 10, -4 }, { 130602, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 125602, 10, -4 }, { 140602, 10, -4 }, { 130602, 10, -4 }, { 145602, 10, -4 }, { 140602, 10, -4 }, { 125602, 10, -4 }, { 115942, 10, -4 }, { 12819, 10, -3 }, { 118531, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 120852, 10, -4 }, { 120852, 10, -4 }, { 146428, 10, -4 }, { 139525, 10, -4 }, { 124776, 10, -4 }, { 131678, 10, -4 }, { 150351, 10, -4 }, { 150351, 10, -4 }, { 139525, 10, -4 }, { 146428, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 42675, 10, -4 }, { 50646, 10, -4 }, { 107282, 10, -4 }, { 102607, 10, -4 }, { 94637, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 } }, y { { 17911, 10, -4 }, { 2416, 10, -3 }, { -2416, 10, -3 }, { -5408, 10, -4 }, { -916, 10, -3 }, { 84, 10, -3 }, { -14068, 10, -4 }, { -5408, 10, -4 }, { -22729, 10, -4 }, { -14068, 10, -4 }, { -22729, 10, -4 }, { 3252, 10, -4 }, { 584, 10, -3 }, { 12911, 10, -4 }, { 155, 10, -2 }, { 84, 10, -3 }, { 584, 10, -3 }, { -1416, 10, -3 }, { 84, 10, -3 }, { -916, 10, -3 }, { 584, 10, -3 }, { -1416, 10, -3 }, { 84, 10, -3 }, { 6187, 10, -4 }, { -14506, 10, -4 }, { -916, 10, -3 }, { 1048, 10, -4 }, { -9368, 10, -4 }, { -916, 10, -3 }, { 584, 10, -3 }, { -1416, 10, -3 }, { 84, 10, -3 }, { -10083, 10, -4 }, { -18054, 10, -4 }, { -3288, 10, -4 }, { 698, 10, -4 }, { -24849, 10, -4 }, { -28834, 10, -4 }, { -18054, 10, -4 }, { -10083, 10, -4 }, { -28834, 10, -4 }, { -24849, 10, -4 }, { -236, 10, -4 }, { 6666, 10, -4 }, { 1059, 10, -3 }, { 1059, 10, -3 }, { -18909, 10, -4 }, { -18909, 10, -4 }, { -536, 10, -3 }, { 1059, 10, -3 }, { 1059, 10, -3 }, { 12386, 10, -4 }, { -20706, 10, -4 }, { 4169, 10, -4 }, { -12489, 10, -4 }, { -1226, 10, -3 }, { 1204, 10, -3 }, { -2036, 10, -3 }, { 394, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 19, 19, 20, 23, 23, 24, 25, 26, 26, 27, 29, 30 }, aid2 { 13, 14, 15, 15, 20, 24, 25, 29, 30, 27, 28, 31, 32, 28, 31, 32 } } } } } }, 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 { 777, 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 5 }, { 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 '00000371E07B30000000000000000000000000004000000000003C78 81000000000000B14000001E00100000000C0CC19804300083C000008802A55250008200002400 000888818804C808203A8095318421086086008889C71888808EC0000000001000008000000000 200000000000000000'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-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methy lamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dione" }, { 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-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]phenyl]m ethylamino]-4-(1-piperidinyl)cyclobut-3-ene-1,2-dione" }, { 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-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pheny l]methylamino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione" }, { 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-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methy lamino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione" }, { 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-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)phenyl]meth ylamino]-4-piperidin-1-yl-cyclobut-3-ene-1,2-dione" }, { 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-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzyl]amino ]-4-piperidino-cyclobut-3-ene-1,2-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27N3O3/c30-24-22(23(25(24)31)28-13-4-1-5-14-2 8)27-16-18-8-10-20(11-9-18)26(32)29-15-12-19-6-2-3-7-21(19)17-29/h2-3,6-11,27H ,1,4-5,12-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BYORBMGUHBWGHR-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 { 34, 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 "429.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)C2=C(C(=O)C2=O)NCC3=CC=C(C=C3)C(=O)N4CCC5=CC=CC= C5C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)C2=C(C(=O)C2=O)NCC3=CC=C(C=C3)C(=O)N4CCC5=CC=CC= C5C4" }, { 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 { 697, 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 "429.20524173" } }, count { heavy-atom 32, 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 } } }