PC-Compounds ::= { { id { id cid 51358930 }, 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 }, element { br, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37 }, aid2 { 36, 37, 37, 37, 21, 38, 63, 38, 13, 14, 18, 15, 21, 24, 16, 22, 46, 18, 31, 22, 31, 17, 39, 40, 19, 41, 42, 18, 22, 21, 23, 43, 20, 44, 45, 20, 25, 26, 28, 47, 48, 27, 49, 50, 29, 51, 30, 52, 32, 33, 53, 54, 55, 30, 56, 57, 58, 34, 59, 35, 60, 36, 61, 36, 62, 38 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 10, top 21, bottom 23, below 43, 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 }, conformers { { x { { 51553, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 68874, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 103678, 10, -4 }, { 86194, 10, -4 }, { 86194, 10, -4 }, { 112855, 10, -4 }, { 103794, 10, -4 }, { 94961, 10, -4 }, { 11228, 10, -3 }, { 94854, 10, -4 }, { 77534, 10, -4 }, { 94845, 10, -4 }, { 103794, 10, -4 }, { 112164, 10, -4 }, { 103447, 10, -4 }, { 77534, 10, -4 }, { 94854, 10, -4 }, { 68874, 10, -4 }, { 86194, 10, -4 }, { 121205, 10, -4 }, { 103166, 10, -4 }, { 77534, 10, -4 }, { 68874, 10, -4 }, { 121165, 10, -4 }, { 112085, 10, -4 }, { 112855, 10, -4 }, { 77534, 10, -4 }, { 68874, 10, -4 }, { 68874, 10, -4 }, { 60214, 10, -4 }, { 60214, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 92908, 10, -4 }, { 88843, 10, -4 }, { 118373, 10, -4 }, { 114468, 10, -4 }, { 77534, 10, -4 }, { 88752, 10, -4 }, { 92657, 10, -4 }, { 86194, 10, -4 }, { 62768, 10, -4 }, { 66753, 10, -4 }, { 88315, 10, -4 }, { 923, 10, -2 }, { 126575, 10, -4 }, { 97726, 10, -4 }, { 75074, 10, -4 }, { 68874, 10, -4 }, { 62674, 10, -4 }, { 12651, 10, -3 }, { 111989, 10, -4 }, { 118212, 10, -4 }, { 82903, 10, -4 }, { 68874, 10, -4 }, { 68874, 10, -4 }, { 54844, 10, -4 }, { 3135, 10, -3 } }, y { { 22337, 10, -4 }, { 36099, 10, -4 }, { 49759, 10, -4 }, { 32439, 10, -4 }, { 52337, 10, -4 }, { 41099, 10, -4 }, { 56099, 10, -4 }, { 41992, 10, -4 }, { 52337, 10, -4 }, { 72337, 10, -4 }, { 57129, 10, -4 }, { 72684, 10, -4 }, { 37092, 10, -4 }, { 36892, 10, -4 }, { 57337, 10, -4 }, { 67337, 10, -4 }, { 27093, 10, -4 }, { 51991, 10, -4 }, { 26892, 10, -4 }, { 21993, 10, -4 }, { 57337, 10, -4 }, { 67337, 10, -4 }, { 72337, 10, -4 }, { 42337, 10, -4 }, { 21719, 10, -4 }, { 1158, 10, -3 }, { 37337, 10, -4 }, { 82337, 10, -4 }, { 11303, 10, -4 }, { 6199, 10, -4 }, { 67546, 10, -4 }, { 27337, 10, -4 }, { 42337, 10, -4 }, { 22337, 10, -4 }, { 37337, 10, -4 }, { 27337, 10, -4 }, { 41099, 10, -4 }, { 46099, 10, -4 }, { 42942, 10, -4 }, { 36086, 10, -4 }, { 35744, 10, -4 }, { 42693, 10, -4 }, { 73537, 10, -4 }, { 2824, 10, -3 }, { 21291, 10, -4 }, { 78537, 10, -4 }, { 73414, 10, -4 }, { 66511, 10, -4 }, { 36511, 10, -4 }, { 43414, 10, -4 }, { 24819, 10, -4 }, { 8605, 10, -4 }, { 82337, 10, -4 }, { 88537, 10, -4 }, { 82337, 10, -4 }, { 8161, 10, -4 }, { 0, 10, 0 }, { 70666, 10, -4 }, { 24237, 10, -4 }, { 48537, 10, -4 }, { 16137, 10, -4 }, { 40437, 10, -4 }, { 44199, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 15, 15, 16, 19, 19, 20, 25, 26, 27, 27, 29, 32, 33, 34, 35 }, aid2 { 18, 31, 22, 31, 18, 22, 23, 20, 25, 26, 29, 30, 32, 33, 30, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 711, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB1800010000000000000000000000000000000003C78 B1020000000000B1D000001F0050080001AC28C19A1437F897C81200A80227F37C008280293110 A409D8A1A854B8886832C0D971942408689602C88A371080800E82000000001000000400000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2- yl)-7-ethyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2- yl)-7-ethyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquin olin-2-yl)-7-ethyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2- yl)-7-ethyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2- yl)-7-ethyl-7,8-dihydropteridin-6-one;2,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(4-bromobenzyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-et hyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H24BrN5O.C2HF3O2/c1-2-20-24(31)30(13-16-7-9-19 (25)10-8-16)21-22(28-20)26-15-27-23(21)29-12-11-17-5-3-4-6-18(17)14-29;3-2(4,5 )1(6)7/h3-10,15,20H,2,11-14H2,1H3,(H,26,27,28);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NIPZNOHNEXWWFM-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 "591.10929" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H25BrF3N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "592.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCC4=CC=CC=C4C3)CC5=CC=C(C=C5) Br.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCC4=CC=CC=C4C3)CC5=CC=C(C=C5) Br.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 987, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "591.10929" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }