PC-Compound ::= { id { id cid 6830539 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 2, 3, 5, 11, 9, 10, 6, 33, 13, 35, 8, 10, 13, 9, 15, 20, 21, 16, 17, 14, 18, 19, 25, 24, 26, 27, 22, 30, 18, 28, 19, 29, 31, 32, 23, 34, 36, 37, 38, 23, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 10, right 13, rtop 6, rbottom 25, parity any, 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 }, conformers { { x { { 72566, 10, -4 }, { 70504, 10, -4 }, { 74628, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 59674, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 82351, 10, -4 }, { 101921, 10, -4 }, { 49889, 10, -4 }, { 111706, 10, -4 }, { 2866, 10, -3 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 98815, 10, -4 }, { 95243, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 114813, 10, -4 }, { 45749, 10, -4 }, { 111912, 10, -4 }, { 117844, 10, -4 }, { 87104, 10, -4 }, { 81317, 10, -4 }, { 2866, 10, -3 }, { 102955, 10, -4 }, { 97169, 10, -4 }, { 5864, 10, -3 }, { 2866, 10, -3 }, { 63815, 10, -4 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 120706, 10, -4 }, { 116739, 10, -4 }, { 10892, 10, -3 } }, y { { 11714, 10, -4 }, { 21499, 10, -4 }, { 1929, 10, -4 }, { -27515, 10, -4 }, { 9652, 10, -4 }, { 147, 10, -4 }, { -11421, 10, -4 }, { -14468, 10, -4 }, { -24468, 10, -4 }, { -19468, 10, -4 }, { 13776, 10, -4 }, { 17901, 10, -4 }, { -1916, 10, -4 }, { 19963, 10, -4 }, { -9468, 10, -4 }, { 6333, 10, -4 }, { 23282, 10, -4 }, { 8395, 10, -4 }, { 25344, 10, -4 }, { -29468, 10, -4 }, { -19468, 10, -4 }, { -14468, 10, -4 }, { -24468, 10, -4 }, { 29468, 10, -4 }, { 2699, 10, -4 }, { 13766, 10, -4 }, { 19089, 10, -4 }, { 44, 10, -3 }, { 27896, 10, -4 }, { -3268, 10, -4 }, { 3781, 10, -4 }, { 31237, 10, -4 }, { 14267, 10, -4 }, { -35668, 10, -4 }, { -4468, 10, -4 }, { -25668, 10, -4 }, { -19468, 10, -4 }, { -13268, 10, -4 }, { -11368, 10, -4 }, { -27568, 10, -4 }, { 27542, 10, -4 }, { 35361, 10, -4 }, { 31394, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 11, 11, 12, 12, 15, 16, 17, 20, 22 }, aid2 { 13, 9, 15, 20, 16, 17, 18, 19, 22, 18, 19, 23, 23 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 598, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3000400000000000000000000000000100000000306000 000000000040014000001C04184000000C08C1580432C182620002A00324664470C20010200202 08A89830649808202280919180200060800008C8071080800E1000000000020000200000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-ethyl-N '-[(2-methylindol-3-ylidene)methyl]benzenesulfonohydrazide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-ethyl-N '-[(2-methyl-3-indolylidene)methyl]benzenesulfonohydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-ethyl-N '-[(2-methylindol-3-ylidene)methyl]benzenesulfonohydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-ethyl-N '-[(2-methylindol-3-ylidene)methyl]benzenesulfonohydrazide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-ethyl-N '-[(2-methylindol-3-ylidene)methyl]benzenesulfonohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H19N3O2S/c1-3-14-8-10-15(11-9-14)24(22,23)21-19- 12-17-13(2)20-18-7-5-4-6-16(17)18/h4-12,19,21H,3H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ILAJZUIZKNWUGN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 341119798, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H19N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34142736, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC1=CC=C(C=C1)S(=O)(=O)NNC=C2C(=NC3=CC=CC=C32)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC1=CC=C(C=C1)S(=O)(=O)NNC=C2C(=NC3=CC=CC=C32)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 789, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 341119798, 10, -6 } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }