PC-Compounds ::= { { id { id cid 46897918 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 17, 18, 18, 18 }, aid2 { 16, 3, 9, 16, 36, 16, 40, 41, 6, 7, 9, 19, 8, 20, 21, 11, 22, 23, 10, 24, 25, 10, 26, 27, 12, 28, 29, 13, 30, 31, 14, 32, 33, 15, 34, 35, 37, 38, 39, 18, 42, 43, 44, 45, 46, 47 }, order { double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 19, parity any, type tetrahedral }, planar { left 2, ltop -1, lbottom 3, right 9, rtop 5, rbottom 10, parity same, type planar } }, 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 }, conformers { { x { { 63524, 10, -4 }, { 63524, 10, -4 }, { 72184, 10, -4 }, { 80844, 10, -4 }, { 55434, 10, -4 }, { 58524, 10, -4 }, { 45923, 10, -4 }, { 68524, 10, -4 }, { 63524, 10, -4 }, { 71614, 10, -4 }, { 38492, 10, -4 }, { 28981, 10, -4 }, { 2155, 10, -3 }, { 12039, 10, -4 }, { 4608, 10, -4 }, { 72184, 10, -4 }, { 48107, 10, -4 }, { 38107, 10, -4 }, { 5105, 10, -3 }, { 52459, 10, -4 }, { 59172, 10, -4 }, { 48834, 10, -4 }, { 41037, 10, -4 }, { 67876, 10, -4 }, { 74588, 10, -4 }, { 77278, 10, -4 }, { 74714, 10, -4 }, { 35581, 10, -4 }, { 43377, 10, -4 }, { 31892, 10, -4 }, { 24095, 10, -4 }, { 18639, 10, -4 }, { 26435, 10, -4 }, { 1495, 10, -3 }, { 7153, 10, -4 }, { 77553, 10, -4 }, { 459, 10, -4 }, { 0, 10, 0 }, { 8756, 10, -4 }, { 80844, 10, -4 }, { 86214, 10, -4 }, { 48107, 10, -4 }, { 54307, 10, -4 }, { 48107, 10, -4 }, { 38107, 10, -4 }, { 31907, 10, -4 }, { 38107, 10, -4 } }, y { { 51554, 10, -4 }, { 31554, 10, -4 }, { 36554, 10, -4 }, { 51554, 10, -4 }, { 15677, 10, -4 }, { 6166, 10, -4 }, { 18767, 10, -4 }, { 6166, 10, -4 }, { 21554, 10, -4 }, { 15677, 10, -4 }, { 12075, 10, -4 }, { 15166, 10, -4 }, { 8474, 10, -4 }, { 11564, 10, -4 }, { 4873, 10, -4 }, { 46554, 10, -4 }, { 83954, 10, -4 }, { 83954, 10, -4 }, { 11292, 10, -4 }, { 4877, 10, -4 }, { 0, 10, 0 }, { 24241, 10, -4 }, { 22584, 10, -4 }, { 0, 10, 0 }, { 4877, 10, -4 }, { 13155, 10, -4 }, { 21046, 10, -4 }, { 6601, 10, -4 }, { 8258, 10, -4 }, { 2064, 10, -3 }, { 18983, 10, -4 }, { 3, 10, -1 }, { 4657, 10, -4 }, { 17039, 10, -4 }, { 15382, 10, -4 }, { 33454, 10, -4 }, { 9481, 10, -4 }, { 725, 10, -4 }, { 266, 10, -4 }, { 57754, 10, -4 }, { 48454, 10, -4 }, { 77754, 10, -4 }, { 83954, 10, -4 }, { 90154, 10, -4 }, { 90154, 10, -4 }, { 83954, 10, -4 }, { 77754, 10, -4 } }, style { annotation { wavy }, aid1 { 5 }, aid2 { 7 } } } } } }, 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 { 251, 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 2 }, { 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 6 }, { 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 '00000371E07300004000000000000000000000000001800000000000 00000000000000000000001C04180000000D088100000300006200002401002000001000000000 010400003000000000020000000000001008000000010080C00E00000000000000000000000000 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 "ethane;[(E)-(2-hexylcyclopentylidene)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 "ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethane;[(E)-(2-hexylcyclopentylidene)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 "ethane;[(E)-(2-hexylcyclopentylidene)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 "ethane;1-[(E)-(2-hexylcyclopentylidene)amino]thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethane;[(E)-(2-hexylcyclopentylidene)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/C12H23N3S.C2H6/c1-2-3-4-5-7-10-8-6-9-11(10)14-15- 12(13)16;1-2/h10H,2-9H2,1H3,(H3,13,15,16);1-2H3/b14-11+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LLTQKWVJATZBSY-JHGYPSGKSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.20821911" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H29N3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.47" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC.CCCCCCC1CCCC1=NNC(=S)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC.CCCCCCC\1CCC/C1=N\NC(=S)N" }, { 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 { 825, 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 "271.20821911" } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }