PC-Compounds ::= { { id { id cid 2947809 }, 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 }, element { s, o, o, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 18, 21, 6, 6, 9, 10, 13, 11, 12, 14, 20, 21, 22, 44, 21, 23, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 36, 37, 16, 17, 38, 39, 40, 18, 41, 19, 42, 20, 20, 43, 23, 24, 25, 26, 45, 27, 46, 27, 47, 48 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, double, 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, 48 }, conformers { { x { { 62619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 61542, 10, -4 }, { 68445, 10, -4 }, { 42869, 10, -4 }, { 42869, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 53695, 10, -4 }, { 46793, 10, -4 }, { 42869, 10, -4 }, { 42869, 10, -4 }, { 47249, 10, -4 }, { 55719, 10, -4 }, { 57988, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 27671, 10, -4 }, { 27671, 10, -4 }, { 36331, 10, -4 }, { -24291, 10, -4 }, { -697, 10, -3 }, { 27671, 10, -4 }, { 35718, 10, -4 }, { 19623, 10, -4 }, { -24291, 10, -4 }, { -1563, 10, -3 }, { -1563, 10, -3 }, { -697, 10, -3 }, { -32951, 10, -4 }, { 169, 10, -3 }, { -41611, 10, -4 }, { 1035, 10, -3 }, { 169, 10, -3 }, { 1901, 10, -3 }, { 1035, 10, -3 }, { 1901, 10, -3 }, { 27671, 10, -4 }, { 32671, 10, -4 }, { 22671, 10, -4 }, { 37671, 10, -4 }, { 17671, 10, -4 }, { 32671, 10, -4 }, { 22671, 10, -4 }, { -30397, 10, -4 }, { -26411, 10, -4 }, { -11645, 10, -4 }, { -19616, 10, -4 }, { -19616, 10, -4 }, { -11645, 10, -4 }, { -864, 10, -4 }, { -485, 10, -3 }, { -28966, 10, -4 }, { -36936, 10, -4 }, { -44711, 10, -4 }, { -46981, 10, -4 }, { -38511, 10, -4 }, { 1035, 10, -3 }, { -3679, 10, -4 }, { 1035, 10, -3 }, { 41611, 10, -4 }, { 43871, 10, -4 }, { 11471, 10, -4 }, { 35771, 10, -4 }, { 19571, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 14, 14, 16, 17, 18, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 21, 22, 21, 23, 16, 17, 18, 19, 20, 20, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 511, 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 6 }, { 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 1 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C60 8000000000005801F400001C04140000000808C1560433D1B7D9D008A1012462670082D22DE11A B029993C38749A8868A2E0999194200C689002C8C8271000000000008000200001200001000040 000240000000000000'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-[5-(4-ethylpiperazin-1-yl)-2-nitro-phenyl]sulfanyl-1H-be nzimidazole" }, { 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-[[5-(4-ethyl-1-piperazinyl)-2-nitrophenyl]thio]-1H-benzi midazole" }, { 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-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H< /I>-benzimidazole" }, { 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-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-ben zimidazole" }, { 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-[5-(4-ethylpiperazin-1-yl)-2-nitro-phenyl]sulfanyl-1H-be nzimidazole" }, { 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-[[5-(4-ethylpiperazino)-2-nitro-phenyl]thio]-1H-benzimid azole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H21N5O2S/c1-2-22-9-11-23(12-10-22)14-7-8-17(24 (25)26)18(13-14)27-19-20-15-5-3-4-6-16(15)21-19/h3-8,13H,2,9-12H2,1H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IUEQXWALPVLROR-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.14159610" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H21N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])SC3=NC4=CC=CC=C4N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])SC3=NC4=CC=CC=C4N3" }, { 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 { 106, 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 "383.14159610" } }, count { heavy-atom 27, 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 } } }