PC-Compounds ::= { { id { id cid 51358933 }, 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 { cl, 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, 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, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 20, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33 }, aid2 { 32, 33, 33, 33, 22, 34, 59, 34, 13, 14, 18, 19, 22, 24, 20, 21, 46, 18, 27, 21, 27, 15, 35, 36, 16, 37, 38, 17, 39, 40, 17, 41, 42, 43, 44, 19, 21, 22, 23, 45, 26, 47, 48, 25, 49, 50, 28, 29, 51, 52, 53, 54, 30, 55, 31, 56, 32, 57, 32, 58, 34 }, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 20, above 10, top 22, bottom 23, below 45, 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 }, conformers { { x { { 0, 10, 0 }, { 17735, 10, -4 }, { 21395, 10, -4 }, { 31395, 10, -4 }, { 1732, 10, -3 }, { 43716, 10, -4 }, { 35055, 10, -4 }, { 52125, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 61301, 10, -4 }, { 52241, 10, -4 }, { 43408, 10, -4 }, { 60727, 10, -4 }, { 43292, 10, -4 }, { 60611, 10, -4 }, { 51894, 10, -4 }, { 52241, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 61301, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 26395, 10, -4 }, { 35055, 10, -4 }, { 41355, 10, -4 }, { 3729, 10, -3 }, { 6682, 10, -3 }, { 62915, 10, -4 }, { 37199, 10, -4 }, { 41104, 10, -4 }, { 62664, 10, -4 }, { 66729, 10, -4 }, { 47854, 10, -4 }, { 55824, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 11215, 10, -4 }, { 152, 10, -2 }, { 36762, 10, -4 }, { 40747, 10, -4 }, { 23521, 10, -4 }, { 1732, 10, -3 }, { 1112, 10, -3 }, { 66659, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 3291, 10, -4 }, { 49085, 10, -4 } }, y { { 62, 10, -2 }, { 96176, 10, -4 }, { 109836, 10, -4 }, { 92516, 10, -4 }, { 362, 10, -2 }, { 101176, 10, -4 }, { 116176, 10, -4 }, { 25854, 10, -4 }, { 362, 10, -2 }, { 562, 10, -2 }, { 40992, 10, -4 }, { 56547, 10, -4 }, { 20954, 10, -4 }, { 20754, 10, -4 }, { 10955, 10, -4 }, { 10755, 10, -4 }, { 5855, 10, -4 }, { 35853, 10, -4 }, { 412, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 51408, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 101176, 10, -4 }, { 106176, 10, -4 }, { 26805, 10, -4 }, { 19949, 10, -4 }, { 19607, 10, -4 }, { 26555, 10, -4 }, { 12102, 10, -4 }, { 5154, 10, -4 }, { 4905, 10, -4 }, { 11761, 10, -4 }, { 1152, 10, -4 }, { 106, 10, -3 }, { 574, 10, -2 }, { 624, 10, -2 }, { 57277, 10, -4 }, { 50374, 10, -4 }, { 20374, 10, -4 }, { 27277, 10, -4 }, { 662, 10, -2 }, { 724, 10, -2 }, { 662, 10, -2 }, { 54529, 10, -4 }, { 81, 10, -2 }, { 324, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 104276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 18, 19, 20, 25, 25, 28, 29, 30, 31 }, aid2 { 18, 27, 21, 27, 19, 21, 23, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 59, 10, 1 } }, { 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 '00000371E07BB1800400000000000000000000000000000000003C58 B1000000000000B1C000001F02100800000C2AC19A3437F897C81200A80227F37C008280293115 A009D8A1A85698886832C1DB71942408689602C888271080000E04000000000000000800000000 000000000000000000'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-chlorophenyl)methyl]-7-ethyl-4-(1-piperidyl)-7,8-dih ydropteridin-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-chlorophenyl)methyl]-7-ethyl-4-(1-piperidinyl)-7,8-d ihydropteridin-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-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-di hydropteridin-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-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-di hydropteridin-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-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-di hydropteridin-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-chlorobenzyl)-7-ethyl-4-piperidino-7,8-dihydropteridi n-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/C20H24ClN5O.C2HF3O2/c1-2-16-20(27)26(12-14-6-8-15 (21)9-7-14)17-18(24-16)22-13-23-19(17)25-10-4-3-5-11-25;3-2(4,5)1(6)7/h6-9,13, 16H,2-5,10-12H2,1H3,(H,22,23,24);(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 "FLDACYHRSIBDFA-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 "499.1598019" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25ClF3N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.9" }, { 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=C2N3CCCCC3)CC4=CC=C(C=C4)Cl.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=C2N3CCCCC3)CC4=CC=C(C=C4)Cl.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 "499.1598019" } }, count { heavy-atom 34, 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 } } }