PC-Compounds ::= { { id { id cid 70454625 }, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, element { cl, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 26, 26, 26, 29, 29, 30, 30, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 39, 39, 40, 40, 41, 41, 42, 42, 42, 43, 43, 45, 45, 46, 46, 47, 47, 48, 48, 49 }, aid2 { 44, 31, 87, 27, 28, 31, 38, 25, 28, 34, 24, 33, 35, 27, 28, 36, 29, 38, 42, 25, 33, 32, 37, 14, 16, 17, 50, 15, 51, 52, 20, 21, 53, 54, 55, 56, 57, 58, 19, 22, 23, 26, 31, 59, 22, 60, 23, 61, 62, 63, 25, 27, 64, 65, 66, 30, 40, 32, 41, 39, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 38, 77, 78, 45, 46, 43, 79, 44, 80, 81, 82, 83, 44, 84, 47, 85, 48, 86, 49, 88, 49, 89, 90 }, order { single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 19, above 18, top 26, bottom 31, below 59, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { 53395, 10, -4 }, { 111235, 10, -4 }, { 96156, 10, -4 }, { 78835, 10, -4 }, { 119895, 10, -4 }, { 2951, 10, -4 }, { 96156, 10, -4 }, { 114278, 10, -4 }, { 87495, 10, -4 }, { 18936, 10, -4 }, { 114278, 10, -4 }, { 9186, 10, -4 }, { 93914, 10, -4 }, { 102575, 10, -4 }, { 102575, 10, -4 }, { 93914, 10, -4 }, { 85254, 10, -4 }, { 102575, 10, -4 }, { 102575, 10, -4 }, { 93914, 10, -4 }, { 111235, 10, -4 }, { 93914, 10, -4 }, { 111235, 10, -4 }, { 104816, 10, -4 }, { 104816, 10, -4 }, { 93914, 10, -4 }, { 96156, 10, -4 }, { 87495, 10, -4 }, { 26754, 10, -4 }, { 26754, 10, -4 }, { 111235, 10, -4 }, { 18936, 10, -4 }, { 120114, 10, -4 }, { 96156, 10, -4 }, { 117385, 10, -4 }, { 78835, 10, -4 }, { 4847, 10, -4 }, { 9186, 10, -4 }, { 21161, 10, -4 }, { 35693, 10, -4 }, { 35693, 10, -4 }, { 21161, 10, -4 }, { 44754, 10, -4 }, { 44754, 10, -4 }, { 1383, 10, -3 }, { 30716, 10, -4 }, { 16055, 10, -4 }, { 32942, 10, -4 }, { 25611, 10, -4 }, { 99284, 10, -4 }, { 104695, 10, -4 }, { 10868, 10, -3 }, { 87714, 10, -4 }, { 93914, 10, -4 }, { 100114, 10, -4 }, { 88354, 10, -4 }, { 79885, 10, -4 }, { 82154, 10, -4 }, { 97205, 10, -4 }, { 88545, 10, -4 }, { 116604, 10, -4 }, { 88545, 10, -4 }, { 116604, 10, -4 }, { 97014, 10, -4 }, { 88545, 10, -4 }, { 90814, 10, -4 }, { 126314, 10, -4 }, { 89956, 10, -4 }, { 96156, 10, -4 }, { 102356, 10, -4 }, { 123278, 10, -4 }, { 119311, 10, -4 }, { 111491, 10, -4 }, { 81935, 10, -4 }, { 73466, 10, -4 }, { 75735, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 35622, 10, -4 }, { 35622, 10, -4 }, { 15116, 10, -4 }, { 2254, 10, -3 }, { 27205, 10, -4 }, { 50111, 10, -4 }, { 7906, 10, -4 }, { 35261, 10, -4 }, { 116604, 10, -4 }, { 1151, 10, -3 }, { 38866, 10, -4 }, { 26991, 10, -4 } }, y { { 75001, 10, -4 }, { 762, 10, -2 }, { 145571, 10, -4 }, { 115571, 10, -4 }, { 612, 10, -2 }, { 47931, 10, -4 }, { 115571, 10, -4 }, { 133618, 10, -4 }, { 130571, 10, -4 }, { 53524, 10, -4 }, { 117524, 10, -4 }, { 73769, 10, -4 }, { 162, 10, -2 }, { 212, 10, -2 }, { 312, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 130571, 10, -4 }, { 120571, 10, -4 }, { 662, 10, -2 }, { 135571, 10, -4 }, { 120571, 10, -4 }, { 59759, 10, -4 }, { 69759, 10, -4 }, { 662, 10, -2 }, { 75994, 10, -4 }, { 125571, 10, -4 }, { 105571, 10, -4 }, { 143123, 10, -4 }, { 135571, 10, -4 }, { 64759, 10, -4 }, { 55749, 10, -4 }, { 85743, 10, -4 }, { 54412, 10, -4 }, { 75106, 10, -4 }, { 43775, 10, -4 }, { 59551, 10, -4 }, { 69967, 10, -4 }, { 92545, 10, -4 }, { 88691, 10, -4 }, { 102294, 10, -4 }, { 9844, 10, -3 }, { 105242, 10, -4 }, { 131, 10, -2 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 581, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 493, 10, -2 }, { 493, 10, -2 }, { 71569, 10, -4 }, { 693, 10, -2 }, { 60831, 10, -4 }, { 125571, 10, -4 }, { 105571, 10, -4 }, { 99371, 10, -4 }, { 105571, 10, -4 }, { 141197, 10, -4 }, { 149017, 10, -4 }, { 14505, 10, -3 }, { 14094, 10, -3 }, { 138671, 10, -4 }, { 130202, 10, -4 }, { 68625, 10, -4 }, { 60893, 10, -4 }, { 48213, 10, -4 }, { 81305, 10, -4 }, { 42395, 10, -4 }, { 3773, 10, -3 }, { 45155, 10, -4 }, { 5643, 10, -3 }, { 90718, 10, -4 }, { 84474, 10, -4 }, { 793, 10, -2 }, { 106511, 10, -4 }, { 100268, 10, -4 }, { 111286, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 11, 11, 15, 15, 18, 18, 19, 20, 21, 24, 24, 29, 29, 30, 39, 39, 40, 41, 43, 45, 46, 47, 48 }, aid2 { 25, 28, 24, 33, 27, 28, 25, 33, 20, 21, 22, 23, 26, 22, 23, 25, 27, 30, 40, 41, 45, 46, 43, 44, 44, 47, 48, 49, 49 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 899, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07FB8000400000000000000000000000001600000003C60 C100040000005801D400001E02000800000D0AC19E2437F8970C1200A80327F37C0082802D3717 A009D801A876D88868BAC1DFB19460886CC723C8C86798C8E08EC0004020000200008000804000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-(4 -isobutylphenyl)propanoic acid;1,3,7-trimethylpurine-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 "2021.05.07" }, value sval "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-[4 -(2-methylpropyl)phenyl]propanoic acid;1,3,7-trimethylpurine-2,6-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-o ne;2-[4-(2-methylpropyl)phenyl]propanoic acid;1,3,7-trimethylpurine-2,6-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-[4 -(2-methylpropyl)phenyl]propanoic acid;1,3,7-trimethylpurine-2,6-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2 -[4-(2-methylpropyl)phenyl]propanoic acid;1,3,7-trimethylpurine-2,6-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "caffeine;7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2 -one;2-(4-isobutylphenyl)propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H13ClN2O.C13H18O2.C8H10N4O2/c1-19-14-8-7-12(17 )9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14 )15;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2-9H,10H2,1H3;4-7,9-10H,8H2,1-3H3,( H,14,15);4H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RGJUPBYWSQKLRP-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 "684.2826961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C37H41ClN6O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "685.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C .CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C .CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 128, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "684.2826961" } }, count { heavy-atom 49, 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 3, tautomers -1 } } }