PC-Compounds ::= { { id { id cid 11958558 }, 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 }, element { br, s, 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, c, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 25, 21, 28, 15, 10, 15, 35, 12, 13, 38, 13, 14, 39, 13, 16, 9, 17, 18, 15, 29, 30, 11, 31, 32, 21, 33, 34, 19, 20, 16, 22, 23, 19, 36, 20, 37, 40, 41, 24, 25, 42, 26, 43, 27, 44, 26, 45, 28, 46, 47 }, order { single, 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, double, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 137157, 10, -4 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 76279, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 101279, 10, -4 }, { 45981, 10, -4 }, { 76279, 10, -4 }, { 91279, 10, -4 }, { 71279, 10, -4 }, { 86279, 10, -4 }, { 131279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 137157, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 146667, 10, -4 }, { 146667, 10, -4 }, { 85453, 10, -4 }, { 92356, 10, -4 }, { 122105, 10, -4 }, { 115202, 10, -4 }, { 115453, 10, -4 }, { 122356, 10, -4 }, { 103179, 10, -4 }, { 73179, 10, -4 }, { 97479, 10, -4 }, { 74379, 10, -4 }, { 57369, 10, -4 }, { 65079, 10, -4 }, { 89379, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 135241, 10, -4 }, { 23291, 10, -4 }, { 151683, 10, -4 }, { 151683, 10, -4 } }, y { { 33056, 10, -4 }, { -36996, 10, -4 }, { -2925, 10, -4 }, { -20246, 10, -4 }, { 23056, 10, -4 }, { 31103, 10, -4 }, { 15008, 10, -4 }, { -2925, 10, -4 }, { -11585, 10, -4 }, { -20246, 10, -4 }, { -28906, 10, -4 }, { 14395, 10, -4 }, { 23056, 10, -4 }, { 28056, 10, -4 }, { -11585, 10, -4 }, { 18056, 10, -4 }, { -2925, 10, -4 }, { 5735, 10, -4 }, { 5735, 10, -4 }, { 14395, 10, -4 }, { -28906, 10, -4 }, { 33056, 10, -4 }, { 13056, 10, -4 }, { -20816, 10, -4 }, { 28056, 10, -4 }, { 18056, 10, -4 }, { -23906, 10, -4 }, { -33906, 10, -4 }, { -13706, 10, -4 }, { -17691, 10, -4 }, { -18125, 10, -4 }, { -1414, 10, -3 }, { -31026, 10, -4 }, { -35012, 10, -4 }, { -25615, 10, -4 }, { -8295, 10, -4 }, { 5735, 10, -4 }, { 28425, 10, -4 }, { 36996, 10, -4 }, { 5735, 10, -4 }, { 19765, 10, -4 }, { 39256, 10, -4 }, { 6856, 10, -4 }, { -14919, 10, -4 }, { 14956, 10, -4 }, { -20262, 10, -4 }, { -3755, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 8, 8, 12, 12, 14, 14, 16, 17, 18, 21, 22, 23, 24, 25, 27 }, aid2 { 21, 28, 13, 14, 13, 16, 17, 18, 19, 20, 16, 22, 23, 19, 20, 24, 25, 26, 27, 26, 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 { 517, 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 4 }, { 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 3 }, { 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 7 }, { 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 '00000371E07BA0004010000000000000000000000001624000003060 0000000000005801FC00001E0450000001AC08C5DE04B1D1B6C99008AC03257274008380ADA11A B44999B93874B88868B2E09D91942008689602E8CA371888808E08002000010000201000400002 000040000000000000'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 "2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-[2-(2- thienyl)ethyl]acetamide" }, { 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 "2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thi ophen-2-ylethyl)acetamide" }, { 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 "2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-< I>N-(2-thiophen-2-ylethyl)acetamide" }, { 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 "2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thi ophen-2-ylethyl)acetamide" }, { 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 "2-[4-[(6-bromanyl-1H-benzimidazol-2-yl)amino]phenyl]-N-(2- thiophen-2-ylethyl)ethanamide" }, { 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 "2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-[2-(2- thienyl)ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H19BrN4OS/c22-15-5-8-18-19(13-15)26-21(25-18)2 4-16-6-3-14(4-7-16)12-20(27)23-10-9-17-2-1-11-28-17/h1-8,11,13H,9-10,12H2,(H,2 3,27)(H2,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WLJPDAIWMWYGQH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 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 "454.04629" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H19BrN4OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CSC(=C1)CCNC(=O)CC2=CC=C(C=C2)NC3=NC4=C(N3)C=C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CSC(=C1)CCNC(=O)CC2=CC=C(C=C2)NC3=NC4=C(N3)C=C(C=C4)Br" }, { 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 { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.04629" } }, 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 } } }