PC-Compounds ::= { { id { id cid 3032915 }, 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 }, element { s, n, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 13, 14, 14, 14 }, aid2 { 12, 9, 12, 23, 10, 13, 24, 11, 13, 12, 14, 27, 7, 8, 15, 16, 9, 17, 18, 10, 19, 20, 21, 22, 11, 25, 26, 28, 29, 30 }, order { double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 39021, 10, -4 }, { 44374, 10, -4 }, { 95858, 10, -4 }, { 100858, 10, -4 }, { 27431, 10, -4 }, { 70826, 10, -4 }, { 61316, 10, -4 }, { 78258, 10, -4 }, { 53884, 10, -4 }, { 87768, 10, -4 }, { 90858, 10, -4 }, { 36942, 10, -4 }, { 103948, 10, -4 }, { 2, 10, 0 }, { 75712, 10, -4 }, { 67915, 10, -4 }, { 5643, 10, -3 }, { 64226, 10, -4 }, { 73372, 10, -4 }, { 81168, 10, -4 }, { 5877, 10, -3 }, { 50973, 10, -4 }, { 43084, 10, -4 }, { 95858, 10, -4 }, { 87214, 10, -4 }, { 109845, 10, -4 }, { 26142, 10, -4 }, { 24149, 10, -4 }, { 15392, 10, -4 }, { 15851, 10, -4 } }, y { { 16331, 10, -4 }, { -141, 10, -4 }, { -10131, 10, -4 }, { 5257, 10, -4 }, { 346, 10, -3 }, { -652, 10, -4 }, { -3743, 10, -4 }, { -7344, 10, -4 }, { 2949, 10, -4 }, { -4254, 10, -4 }, { 5257, 10, -4 }, { 655, 10, -3 }, { -4254, 10, -4 }, { 10151, 10, -4 }, { 3165, 10, -4 }, { 4822, 10, -4 }, { -756, 10, -3 }, { -9217, 10, -4 }, { -11161, 10, -4 }, { -12818, 10, -4 }, { 6766, 10, -4 }, { 8423, 10, -4 }, { -6206, 10, -4 }, { -16331, 10, -4 }, { 10273, 10, -4 }, { -6169, 10, -4 }, { -2605, 10, -4 }, { 14759, 10, -4 }, { 143, 10, -2 }, { 5544, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 10 }, aid2 { 10, 13, 11, 13, 11 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 174, 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 2 }, { 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 5 }, { 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 '00000371E07380004000000000000000000000000001600000000000 00000000000000018000001C04100000000808C116042F9016C99000A4011467640000802DB112 A90151803870088068024099009400000890024040211000000000000000000000000000000000 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-[4-(1H-imidazol-5-yl)butyl]-3-methyl-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-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(1H-imidazol-5-yl)butyl]-3-methyl-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-[4-(1H-imidazol-5-yl)butyl]-3-methyl-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/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7 H,2-5H2,1H3,(H,11,13)(H2,10,12,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HXRBAVXGYZUSED-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 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 "212.10956770" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H16N4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "212.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=S)NCCCCC1=CN=CN1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=S)NCCCCC1=CN=CN1" }, { 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 { 848, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "212.10956770" } }, count { heavy-atom 14, 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 } } }