PC-Compounds ::= { { id { id cid 5061369 }, 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 }, element { s, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 8, 16, 19, 18, 11, 19, 38, 6, 18, 39, 19, 40, 8, 12, 13, 20, 14, 10, 11, 21, 22, 17, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 33, 16, 18, 34, 35, 36, 37 }, order { single, single, double, double, single, single, 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, single, single, single, double, 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 }, conformers { { x { { 45823, 10, -4 }, { 66804, 10, -4 }, { 32163, 10, -4 }, { 58144, 10, -4 }, { 49483, 10, -4 }, { 49483, 10, -4 }, { 29945, 10, -4 }, { 35823, 10, -4 }, { 66804, 10, -4 }, { 75464, 10, -4 }, { 66804, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 32733, 10, -4 }, { 40823, 10, -4 }, { 48913, 10, -4 }, { 75464, 10, -4 }, { 40823, 10, -4 }, { 58144, 10, -4 }, { 26301, 10, -4 }, { 64683, 10, -4 }, { 60698, 10, -4 }, { 77585, 10, -4 }, { 8157, 10, -3 }, { 68924, 10, -4 }, { 7291, 10, -3 }, { 28349, 10, -4 }, { 36534, 10, -4 }, { 39677, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 26836, 10, -4 }, { 5481, 10, -3 }, { 81664, 10, -4 }, { 75464, 10, -4 }, { 69264, 10, -4 }, { 52774, 10, -4 }, { 54853, 10, -4 }, { 44114, 10, -4 } }, y { { -34081, 10, -4 }, { 6307, 10, -4 }, { -3693, 10, -4 }, { 21307, 10, -4 }, { -3693, 10, -4 }, { 6307, 10, -4 }, { -42172, 10, -4 }, { -34081, 10, -4 }, { 36307, 10, -4 }, { 41307, 10, -4 }, { 26307, 10, -4 }, { -51307, 10, -4 }, { -41126, 10, -4 }, { -24571, 10, -4 }, { -18693, 10, -4 }, { -24571, 10, -4 }, { 51307, 10, -4 }, { -8693, 10, -4 }, { 11307, 10, -4 }, { -47188, 10, -4 }, { 42133, 10, -4 }, { 3523, 10, -3 }, { 35481, 10, -4 }, { 42384, 10, -4 }, { 20481, 10, -4 }, { 27384, 10, -4 }, { -53829, 10, -4 }, { -56971, 10, -4 }, { -48785, 10, -4 }, { -3496, 10, -3 }, { -40478, 10, -4 }, { -47292, 10, -4 }, { -22655, 10, -4 }, { -22655, 10, -4 }, { 51307, 10, -4 }, { 57507, 10, -4 }, { 51307, 10, -4 }, { 24407, 10, -4 }, { -6793, 10, -4 }, { 9407, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 14, 15 }, aid2 { 8, 16, 14, 15, 16 } } } } } }, 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 { 31, 10, 1 } }, { 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 3 }, { 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 5 }, { 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 '00000371E07320006000000000000000000000000001200000000000 00000000000000018000001E04180000000D00C5D804B30182E200088C02215210008300802408 1B56A8990804C8882032A095118401007090022889871808000C00000000000000000000000000 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-butyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea" }, { 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-butyl-3-[[oxo-(5-propan-2-yl-3-thiophenyl)methyl]amino]t hiourea" }, { 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-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiour ea" }, { 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-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiour ea" }, { 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-butyl-3-[(5-propan-2-ylthiophen-3-yl)carbonylamino]thiou rea" }, { 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-butyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H21N3OS2/c1-4-5-6-14-13(18)16-15-12(17)10-7-11 (9(2)3)19-8-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H2,14,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NSAJSIBOZIQZFR-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 { 32, 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 "299.11260465" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H21N3OS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "299.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC(=S)NNC(=O)C1=CSC(=C1)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC(=S)NNC(=O)C1=CSC(=C1)C(C)C" }, { 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 "299.11260465" } }, count { heavy-atom 19, 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 6 } } }