PC-Compounds ::= { { id { id cid 2756 }, 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 }, element { s, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 16, 16, 16 }, aid2 { 9, 10, 12, 14, 24, 11, 15, 25, 8, 14, 15, 17, 30, 15, 16, 17, 9, 12, 18, 19, 11, 20, 21, 22, 23, 13, 26, 27, 28, 29, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, triple, single, double, single, single, single, single, 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 }, conformers { { x { { 35665, 10, -4 }, { 42475, 10, -4 }, { 27976, 10, -4 }, { 47475, 10, -4 }, { 26166, 10, -4 }, { 41989, 10, -4 }, { 34301, 10, -4 }, { 37475, 10, -4 }, { 31598, 10, -4 }, { 29787, 10, -4 }, { 33854, 10, -4 }, { 34385, 10, -4 }, { 24875, 10, -4 }, { 50566, 10, -4 }, { 32044, 10, -4 }, { 46056, 10, -4 }, { 30233, 10, -4 }, { 26458, 10, -4 }, { 27291, 10, -4 }, { 24647, 10, -4 }, { 2548, 10, -3 }, { 38994, 10, -4 }, { 38161, 10, -4 }, { 42475, 10, -4 }, { 2181, 10, -3 }, { 22959, 10, -4 }, { 18978, 10, -4 }, { 2679, 10, -3 }, { 56462, 10, -4 }, { 2, 10, 0 }, { 5172, 10, -3 }, { 48578, 10, -4 }, { 40392, 10, -4 } }, y { { -10999, 10, -4 }, { -43613, 10, -4 }, { 14317, 10, -4 }, { -28225, 10, -4 }, { 31542, 10, -4 }, { 24497, 10, -4 }, { 49813, 10, -4 }, { -28225, 10, -4 }, { -20135, 10, -4 }, { -2909, 10, -4 }, { 6226, 10, -4 }, { -37735, 10, -4 }, { -40826, 10, -4 }, { -37735, 10, -4 }, { 23452, 10, -4 }, { 33633, 10, -4 }, { 40678, 10, -4 }, { -16668, 10, -4 }, { -24594, 10, -4 }, { 558, 10, -4 }, { -7369, 10, -4 }, { 2759, 10, -4 }, { 10686, 10, -4 }, { -49813, 10, -4 }, { 13669, 10, -4 }, { -34929, 10, -4 }, { -42741, 10, -4 }, { -46722, 10, -4 }, { -39651, 10, -4 }, { 30894, 10, -4 }, { 31111, 10, -4 }, { 39297, 10, -4 }, { 36155, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 8 }, aid2 { 12, 14, 8, 14, 12 } } } } } }, 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 { 296, 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 '00000371E07380004000000000000000000000000001600000000000 00000000000000018000001C04100000000808C55604879016C99008B0010461640000802D9110 B00159803850008048006008001400000810026000200000000000000000000000000000000000 000000000000000000'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 "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsu lfanyl]ethyl]guanidine" }, { 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 "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylth io]ethyl]guanidine" }, { 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 "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)m ethylsulfanyl]ethyl]guanidine" }, { 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 "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsu lfanyl]ethyl]guanidine" }, { 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 "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsu lfanyl]ethyl]guanidine" }, { 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 "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylth io]ethyl]guanidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14 -6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AQIXAKUUQRKLND-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 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 "252.11571571" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H16N6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "252.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=CN1)CSCCNC(=NC)NC#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=CN1)CSCCNC(=NC)NC#N" }, { 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 { 114, 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 "252.11571571" } }, count { heavy-atom 17, 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 } } }