PC-Compound ::= { id { id cid 4165316 }, 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, 53, 54, 55, 56, 57, 58, 59 }, element { s, o, 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, h, h, h, h, h, h, h, h, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 14, 11, 12, 15, 23, 7, 8, 9, 10, 13, 14, 14, 16, 43, 10, 29, 30, 12, 31, 32, 11, 33, 34, 35, 36, 39, 40, 37, 38, 15, 41, 42, 19, 17, 18, 21, 25, 22, 26, 24, 44, 21, 22, 27, 45, 46, 24, 28, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 63301, 10, -4 }, { 2, 10, 0 }, { 71391, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 55211, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 74179, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 40611, 10, -4 }, { 49315, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 54657, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 79195, 10, -4 }, { 77823, 10, -4 }, { 69163, 10, -4 } }, y { { -6739, 10, -4 }, { 38261, 10, -4 }, { 29139, 10, -4 }, { 28261, 10, -4 }, { 8261, 10, -4 }, { -6739, 10, -4 }, { 23261, 10, -4 }, { 38261, 10, -4 }, { 23261, 10, -4 }, { 13261, 10, -4 }, { 28261, 10, -4 }, { 43261, 10, -4 }, { 13261, 10, -4 }, { -1739, 10, -4 }, { 23261, 10, -4 }, { -16739, 10, -4 }, { -21739, 10, -4 }, { -21739, 10, -4 }, { 29139, 10, -4 }, { -36739, 10, -4 }, { -31739, 10, -4 }, { -31739, 10, -4 }, { 38649, 10, -4 }, { 38649, 10, -4 }, { -16739, 10, -4 }, { -16739, 10, -4 }, { -46739, 10, -4 }, { 46739, 10, -4 }, { 22184, 10, -4 }, { 29087, 10, -4 }, { 37184, 10, -4 }, { 44087, 10, -4 }, { 18511, 10, -4 }, { 18511, 10, -4 }, { 14337, 10, -4 }, { 7435, 10, -4 }, { 4801, 10, -3 }, { 4801, 10, -3 }, { 29337, 10, -4 }, { 22435, 10, -4 }, { 7435, 10, -4 }, { 14337, 10, -4 }, { -3639, 10, -4 }, { 27223, 10, -4 }, { -34839, 10, -4 }, { -34839, 10, -4 }, { 43665, 10, -4 }, { -22109, 10, -4 }, { -13639, 10, -4 }, { -1137, 10, -3 }, { -1137, 10, -3 }, { -13639, 10, -4 }, { -22109, 10, -4 }, { -46739, 10, -4 }, { -52939, 10, -4 }, { -46739, 10, -4 }, { 43095, 10, -4 }, { 51755, 10, -4 }, { 50384, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 15, 16, 16, 17, 18, 19, 20, 20, 23 }, aid2 { 15, 23, 19, 17, 18, 21, 22, 24, 21, 22, 24 } } } } } }, 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 4 }, { 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 6 }, { 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 '00000371E07B30004000000000000000000000000001200000003C4000 00000000000001C000001E04100000000C0CE1980633C483C004408C02A4524000820800252009 0888018E4CC88E6632C4B5BB973928ECC013D8E9A79891420E0800020000020000100004000004 0000000000000000'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-[(5-methyl-2-furyl)methyl]-1-(2-morpholinoethyl)-3-(2,4,6- trimethylphenyl)thiourea" }, { 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 "1-[(5-methyl-2-furanyl)methyl]-1-[2-(4-morpholinyl)ethyl]-3- (2,4,6-trimethylphenyl)thiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[(5-methylfuran-2-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-( 2,4,6-trimethylphenyl)thiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[(5-methylfuran-2-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-( 2,4,6-trimethylphenyl)thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-mesityl-1-[(5-methyl-2-furyl)methyl]-1-(2-morpholinoethyl) thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C22H31N3O2S/c1-16-13-17(2)21(18(3)14-16)23-22(28)25 (15-20-6-5-19(4)27-20)8-7-24-9-11-26-12-10-24/h5-6,13-14H,7-12,15H2,1-4H3,(H,2 3,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "VXASDWKFDORCOH-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 { 35, 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 { 401213698, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H31N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 40156544, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=C(O1)CN(CCN2CCOCC2)C(=S)NC3=C(C=C(C=C3C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=C(O1)CN(CCN2CCOCC2)C(=S)NC3=C(C=C(C=C3C)C)C" }, { 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 { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 401213698, 10, -6 } } }, 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 2 } }