PC-Compound ::= { id { id cid 3571600 }, 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 }, element { s, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 25, 21, 11, 23, 12, 24, 8, 16, 29, 14, 16, 22, 9, 10, 11, 26, 15, 22, 12, 15, 14, 17, 18, 27, 28, 30, 19, 31, 20, 32, 21, 33, 21, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, double, triple, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 } }, y { { -75, 10, -2 }, { 525, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -525, 10, -2 }, { -25, 10, -2 }, { -194, 10, -2 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { -44, 10, -2 }, { -356, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { -37869, 10, -4 }, { -294, 10, -2 }, { -27131, 10, -4 }, { -47131, 10, -4 }, { -556, 10, -2 }, { -57869, 10, -4 }, { -7869, 10, -4 }, { 6, 10, -2 }, { 2869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 12, 13, 13, 17, 18, 19, 20 }, aid2 { 9, 10, 11, 15, 12, 15, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 488, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3100400000000000000000000000000000000000306000 000000000000014000001F04100000000C0CC1980EB3C682C00408B00624426400A21801612200 09880006EC880DA622C4B99B84302A66D0194AE80FB0D0130E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(2-cyano-4,5-dimethoxy-phenyl)-3-[(4-fluorophenyl)methyl]- 2-methyl-isothiourea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(2-cyano-4,5-dimethoxyphenyl)-N '-[(4-fluorophenyl)methyl]carbamimidothioic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl N-(2-cyano-4,5-dimethoxyphenyl)-N '-[(4-fluorophenyl)methyl]carbamimidothioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl N-(2-cyano-4,5-dimethoxy-phenyl)-N '-[(4-fluorophenyl)methyl]carbamimidothioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(2-cyano-4,5-dimethoxy-phenyl)-3-(4-fluorobenzyl)-2-methyl -isothiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C18H18FN3O2S/c1-23-16-8-13(10-20)15(9-17(16)24-2)22 -18(25-3)21-11-12-4-6-14(19)7-5-12/h4-9H,11H2,1-3H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "IHBOOUGLYVACRB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 359110376, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C18H18FN3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 359417823, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C(C=C(C(=C1)C#N)NC(=NCC2=CC=C(C=C2)F)SC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C(C=C(C(=C1)C#N)NC(=NCC2=CC=C(C=C2)F)SC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 919, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 359110376, 10, -6 } } }, 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 2 } }