PC-Compounds ::= { { id { id cid 53383232 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 8, 9, 10, 8, 11, 13, 20, 42, 6, 7, 8, 30, 7, 31, 32, 33, 34, 12, 13, 35, 11, 14, 15, 18, 19, 16, 36, 17, 37, 17, 38, 39, 21, 40, 22, 41, 24, 43, 44, 23, 45, 23, 46, 47, 25, 26, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 12, bottom 13, below 35, 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 }, conformers { { x { { 66353, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 62619, 10, -4 }, { 71279, 10, -4 }, { 71279, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 46318, 10, -4 }, { 33426, 10, -4 }, { 72566, 10, -4 }, { 39639, 10, -4 }, { 26747, 10, -4 }, { 29854, 10, -4 }, { 75673, 10, -4 }, { 68994, 10, -4 }, { 85458, 10, -4 }, { 72101, 10, -4 }, { 88564, 10, -4 }, { 81886, 10, -4 }, { 61014, 10, -4 }, { 69158, 10, -4 }, { 77385, 10, -4 }, { 77385, 10, -4 }, { 69158, 10, -4 }, { 5403, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 52384, 10, -4 }, { 315, 10, -2 }, { 5864, 10, -3 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 41565, 10, -4 }, { 20681, 10, -4 }, { 25713, 10, -4 }, { 62928, 10, -4 }, { 89598, 10, -4 }, { 6796, 10, -3 }, { 94631, 10, -4 }, { 83812, 10, -4 } }, y { { -12677, 10, -4 }, { -16802, 10, -4 }, { -32896, 10, -4 }, { 4271, 10, -4 }, { -24849, 10, -4 }, { -29849, 10, -4 }, { -19849, 10, -4 }, { -24849, 10, -4 }, { -7296, 10, -4 }, { -19849, 10, -4 }, { -29849, 10, -4 }, { 147, 10, -4 }, { -5234, 10, -4 }, { -14849, 10, -4 }, { -34849, 10, -4 }, { -19849, 10, -4 }, { -29849, 10, -4 }, { 9652, 10, -4 }, { -1916, 10, -4 }, { 6333, 10, -4 }, { 17095, 10, -4 }, { 5528, 10, -4 }, { 15033, 10, -4 }, { 15838, 10, -4 }, { 23282, 10, -4 }, { 17901, 10, -4 }, { 32787, 10, -4 }, { 27406, 10, -4 }, { 34849, 10, -4 }, { -1886, 10, -3 }, { -35675, 10, -4 }, { -30926, 10, -4 }, { -18772, 10, -4 }, { -14023, 10, -4 }, { -11911, 10, -4 }, { -8649, 10, -4 }, { -41049, 10, -4 }, { -16749, 10, -4 }, { -32949, 10, -4 }, { 1093, 10, -3 }, { -7809, 10, -4 }, { 8886, 10, -4 }, { 137, 10, -4 }, { 546, 10, -3 }, { 22988, 10, -4 }, { 4249, 10, -4 }, { 19647, 10, -4 }, { 22003, 10, -4 }, { 13286, 10, -4 }, { 37401, 10, -4 }, { 28684, 10, -4 }, { 40742, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 9, 10, 10, 11, 12, 12, 14, 15, 16, 18, 19, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 8, 10, 8, 11, 13, 11, 14, 15, 18, 19, 16, 17, 17, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 55, 10, 1 } }, { 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 2 }, { 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 6 }, { 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 '00000371E07B20000000000000000000000018000001600000003060 C000000000005801F400001E00100000000D28C19F0431D0B7CC1000A8032772740082802D2112 A009D8A1B874988868B2C09DB1942008689602C8C8271888808E00000000000000200000000000 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 "N-benzyl-2-(2-cyclopropylbenzimidazol-1-yl)-2-phenyl-aceta mide" }, { 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 "2-(2-cyclopropyl-1-benzimidazolyl)-2-phenyl-N-(phenylmethy l)acetamide" }, { 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 "N-benzyl-2-(2-cyclopropylbenzimidazol-1-yl)-2-pheny lacetamide" }, { 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 "N-benzyl-2-(2-cyclopropylbenzimidazol-1-yl)-2-phenylacetam ide" }, { 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 "2-(2-cyclopropylbenzimidazol-1-yl)-2-phenyl-N-(phenylmethy l)ethanamide" }, { 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 "N-benzyl-2-(2-cyclopropylbenzimidazol-1-yl)-2-phenyl-aceta mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H23N3O/c29-25(26-17-18-9-3-1-4-10-18)23(19-11- 5-2-6-12-19)28-22-14-8-7-13-21(22)27-24(28)20-15-16-20/h1-14,20,23H,15-17H2,(H ,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GAJKRPDXVURQAH-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 { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.184112366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H23N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1C2=NC3=CC=CC=C3N2C(C4=CC=CC=C4)C(=O)NCC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1C2=NC3=CC=CC=C3N2C(C4=CC=CC=C4)C(=O)NCC5=CC=CC=C5" }, { 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 { 469, 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 "381.184112366" } }, count { heavy-atom 29, 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 1, tautomers -1 } } }