PC-Compounds ::= { { id { id cid 3354813 }, 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 }, element { s, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 16, 17, 17, 17 }, aid2 { 14, 16, 11, 15, 8, 11, 27, 6, 11, 28, 15, 30, 8, 9, 10, 18, 19, 20, 21, 22, 23, 24, 25, 26, 13, 15, 16, 14, 29, 17, 31, 32, 33, 34 }, order { single, single, double, double, 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, 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 }, conformers { { x { { 35878, 10, -4 }, { 56859, 10, -4 }, { 22218, 10, -4 }, { 48198, 10, -4 }, { 39538, 10, -4 }, { 39538, 10, -4 }, { 56859, 10, -4 }, { 56859, 10, -4 }, { 65519, 10, -4 }, { 48198, 10, -4 }, { 48198, 10, -4 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 25878, 10, -4 }, { 30878, 10, -4 }, { 38968, 10, -4 }, { 2, 10, 0 }, { 56859, 10, -4 }, { 58979, 10, -4 }, { 62964, 10, -4 }, { 68619, 10, -4 }, { 70888, 10, -4 }, { 62419, 10, -4 }, { 51298, 10, -4 }, { 42829, 10, -4 }, { 45098, 10, -4 }, { 42829, 10, -4 }, { 34169, 10, -4 }, { 16891, 10, -4 }, { 44908, 10, -4 }, { 44865, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { -33649, 10, -4 }, { 6739, 10, -4 }, { -3261, 10, -4 }, { 21739, 10, -4 }, { 6739, 10, -4 }, { -3261, 10, -4 }, { 36739, 10, -4 }, { 26739, 10, -4 }, { 41739, 10, -4 }, { 41739, 10, -4 }, { 11739, 10, -4 }, { -18261, 10, -4 }, { -24139, 10, -4 }, { -33649, 10, -4 }, { -8261, 10, -4 }, { -24139, 10, -4 }, { -41739, 10, -4 }, { 42939, 10, -4 }, { 20913, 10, -4 }, { 27816, 10, -4 }, { 3637, 10, -3 }, { 44839, 10, -4 }, { 47109, 10, -4 }, { 47109, 10, -4 }, { 44839, 10, -4 }, { 3637, 10, -3 }, { 24839, 10, -4 }, { 9839, 10, -4 }, { -22223, 10, -4 }, { -6361, 10, -4 }, { -22223, 10, -4 }, { -38095, 10, -4 }, { -46755, 10, -4 }, { -45384, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 12, 13 }, aid2 { 14, 16, 13, 16, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 284, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07320006000000000000000000000000001200000000000 00000000000000018000001E04180000000D00C5D804B30182E200088C02215210008300802408 1B56A8990804C8882032A095118401007090022889861800000C00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-isobutyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-methylpropyl)-3-[[(5-methyl-3-thiophenyl)-oxomethyl]a mino]thiourea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-methylpropyl)-3-[(5-methylthiophene-3-carbonyl)amino] thiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-methylpropyl)-3-[(5-methylthiophene-3-carbonyl)amino] thiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-methylpropyl)-3-[(5-methylthiophen-3-yl)carbonylamino ]thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-isobutyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H17N3OS2/c1-7(2)5-12-11(16)14-13-10(15)9-4-8(3 )17-6-9/h4,6-7H,5H2,1-3H3,(H,13,15)(H2,12,14,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FXNFTLBRFLVLST-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.08130452" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H17N3OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CS1)C(=O)NNC(=S)NCC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CS1)C(=O)NNC(=S)NCC(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.08130452" } }, 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 } } }