PC-Compounds ::= { { id { id cid 10453764 }, 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 }, element { cl, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28 }, aid2 { 21, 20, 23, 10, 11, 14, 12, 13, 16, 15, 17, 19, 18, 23, 26, 18, 19, 20, 23, 27, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 37, 38, 39, 40, 21, 22, 18, 20, 41, 24, 25, 42, 28, 43, 28, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, double, double, 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, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 97225, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71441, 10, -4 }, { 77654, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 2866, 10, -3 }, { 81226, 10, -4 }, { 64763, 10, -4 }, { 84333, 10, -4 }, { 6787, 10, -3 }, { 68335, 10, -4 }, { 5855, 10, -3 }, { 80761, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 90546, 10, -4 }, { 74083, 10, -4 }, { 2866, 10, -3 }, { 93653, 10, -4 }, { 77189, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 86974, 10, -4 }, { 81432, 10, -4 }, { 87364, 10, -4 }, { 59294, 10, -4 }, { 60937, 10, -4 }, { 89802, 10, -4 }, { 88158, 10, -4 }, { 67664, 10, -4 }, { 61731, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 67479, 10, -4 }, { 68016, 10, -4 }, { 9972, 10, -3 }, { 73049, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 889, 10, -2 } }, y { { 23932, 10, -4 }, { -8323, 10, -4 }, { -38323, 10, -4 }, { 797, 10, -4 }, { 19807, 10, -4 }, { -20276, 10, -4 }, { -38323, 10, -4 }, { -3637, 10, -3 }, { -23323, 10, -4 }, { 2859, 10, -4 }, { 824, 10, -3 }, { 12364, 10, -4 }, { 17745, 10, -4 }, { -8708, 10, -4 }, { -1077, 10, -3 }, { 29313, 10, -4 }, { -23323, 10, -4 }, { -33323, 10, -4 }, { -28323, 10, -4 }, { -18323, 10, -4 }, { 31375, 10, -4 }, { 36756, 10, -4 }, { -33323, 10, -4 }, { 4088, 10, -3 }, { 46261, 10, -4 }, { -48323, 10, -4 }, { -18323, 10, -4 }, { 48323, 10, -4 }, { -3337, 10, -4 }, { 1986, 10, -4 }, { 1116, 10, -3 }, { 3361, 10, -4 }, { 9444, 10, -4 }, { 17243, 10, -4 }, { 23942, 10, -4 }, { 18619, 10, -4 }, { -14905, 10, -4 }, { -9582, 10, -4 }, { -4574, 10, -4 }, { -9897, 10, -4 }, { -28323, 10, -4 }, { 35477, 10, -4 }, { 42158, 10, -4 }, { 50875, 10, -4 }, { -48323, 10, -4 }, { -54523, 10, -4 }, { -48323, 10, -4 }, { -12954, 10, -4 }, { -15223, 10, -4 }, { -23692, 10, -4 }, { 54216, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 16, 16, 17, 17, 21, 22, 24, 25 }, aid2 { 17, 19, 18, 23, 18, 19, 20, 23, 21, 22, 18, 20, 24, 25, 28, 28 } } } } } }, 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 { 599, 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 0 }, { 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 4 }, { 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 '00000371E07BB0000400000000000000000000000001600000003C58 8000000000005801C000001E0200000000080AC1962437F0970C1000A8012773740082802D3717 A009D801A876C888682AC1DBB1D42088688722C8C8671000000000000000000000100000000000 000020000000000000'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 "7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethyl -purine-2,6-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 "7-[2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl]-1,3-dimethyl purine-2,6-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 "7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethyl purine-2,6-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 "7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethyl purine-2,6-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 "7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethyl -purine-2,6-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 "7-[2-[4-(2-chlorophenyl)piperazino]ethyl]-1,3-dimethyl-xan thine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(1 3-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NIDVDYQCGWISJZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 17, 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 "402.1571017" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H23ClN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl" }, { 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 { 649, 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 "402.1571017" } }, count { heavy-atom 28, 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 } } }