PC-Compounds ::= { { id { id cid 70661698 }, 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 { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 6, 7, 26, 8, 14, 17, 9, 15, 18, 9, 16, 11, 12, 13, 10, 14, 9, 10, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 16, 19, 20, 38, 39, 40, 42, 43, 44, 22, 41, 21, 45, 22, 23, 46, 24, 25, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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 { { 3732, 10, -3 }, { 112078, 10, -4 }, { 94477, 10, -4 }, { 72764, 10, -4 }, { 72764, 10, -4 }, { 121214, 10, -4 }, { 103988, 10, -4 }, { 886, 10, -2 }, { 786, 10, -2 }, { 94477, 10, -4 }, { 130349, 10, -4 }, { 125281, 10, -4 }, { 117146, 10, -4 }, { 103988, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 91387, 10, -4 }, { 7587, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 11143, 10, -3 }, { 92562, 10, -4 }, { 132871, 10, -4 }, { 136013, 10, -4 }, { 127827, 10, -4 }, { 119617, 10, -4 }, { 127803, 10, -4 }, { 130945, 10, -4 }, { 12281, 10, -3 }, { 114624, 10, -4 }, { 111482, 10, -4 }, { 109004, 10, -4 }, { 97284, 10, -4 }, { 89471, 10, -4 }, { 85491, 10, -4 }, { 54641, 10, -4 }, { 81763, 10, -4 }, { 77796, 10, -4 }, { 69977, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -188, 10, -2 }, { -9678, 10, -4 }, { 929, 10, -3 }, { 9247, 10, -4 }, { -6848, 10, -4 }, { -5611, 10, -4 }, { -38, 10, -2 }, { 12, 10, -2 }, { 12, 10, -2 }, { -6891, 10, -4 }, { -1543, 10, -4 }, { -14746, 10, -4 }, { 3525, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { -38, 10, -2 }, { 188, 10, -2 }, { 18752, 10, -4 }, { 112, 10, -2 }, { -88, 10, -2 }, { -38, 10, -2 }, { 62, 10, -2 }, { -88, 10, -2 }, { -38, 10, -2 }, { -88, 10, -2 }, { -15844, 10, -4 }, { -12787, 10, -4 }, { -7207, 10, -4 }, { 978, 10, -4 }, { 412, 10, -3 }, { -17268, 10, -4 }, { -2041, 10, -3 }, { -12224, 10, -4 }, { 6046, 10, -4 }, { 9189, 10, -4 }, { 1003, 10, -4 }, { 9844, 10, -4 }, { 20716, 10, -4 }, { 24697, 10, -4 }, { 16884, 10, -4 }, { 174, 10, -2 }, { 16826, 10, -4 }, { 24645, 10, -4 }, { 20678, 10, -4 }, { -15, 10, -1 }, { 93, 10, -2 }, { 949, 10, -4 }, { 949, 10, -4 }, { -3431, 10, -4 }, { -119, 10, -2 }, { -1417, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 8, 15, 15, 16, 19, 20, 21 }, aid2 { 8, 14, 9, 15, 9, 16, 10, 14, 10, 16, 19, 20, 22, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 489, 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 3 }, { 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 '00000371E07BA000000000000000000000000000000162C000003000 0000000000005801FC00001E00100000000C8CC19F043FD0B7CC1000A803B677640082802D3512 A009D8213874D88868F2C0DDD1942508689002C8C9A71C89809E08000040000000201000008000 000040000000000000'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 "1-[2-[4-(tert-butylamino)-1-methyl-pyrrol-2-yl]-1-methyl-b enzimidazol-5-yl]propan-1-one" }, { 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 "1-[2-[4-(tert-butylamino)-1-methyl-2-pyrrolyl]-1-methyl-5- benzimidazolyl]-1-propanone" }, { 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 "1-[2-[4-(tert-butylamino)-1-methylpyrrol-2-yl]-1-me thylbenzimidazol-5-yl]propan-1-one" }, { 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 "1-[2-[4-(tert-butylamino)-1-methylpyrrol-2-yl]-1-methylben zimidazol-5-yl]propan-1-one" }, { 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 "1-[2-[4-(tert-butylamino)-1-methyl-pyrrol-2-yl]-1-methyl-b enzimidazol-5-yl]propan-1-one" }, { 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 "1-[2-[4-(tert-butylamino)-1-methyl-pyrrol-2-yl]-1-methyl-b enzimidazol-5-yl]propan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H26N4O/c1-7-18(25)13-8-9-16-15(10-13)21-19(24( 16)6)17-11-14(12-23(17)5)22-20(2,3)4/h8-12,22H,7H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DINYROCPRNVLAK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.21066147" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H26N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC(=CN3C)NC(C)(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC(=CN3C)NC(C)(C)C)C" }, { 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 { 518, 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 "338.21066147" } }, count { heavy-atom 25, 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 } } }