PC-Compound ::= { id { id cid 3005734 }, 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 }, element { cl, s, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 12, 17, 7, 17, 23, 5, 17, 30, 8, 9, 20, 10, 11, 9, 16, 14, 12, 21, 13, 22, 15, 15, 24, 18, 25, 26, 27, 28, 29, 19, 31, 20, 32, 33 }, order { single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 8, rtop 9, rbottom 16, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 } }, y { { -4, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 35, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { 2, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -219, 10, -2 }, { -219, 10, -2 }, { -69, 10, -2 }, { -381, 10, -2 }, { 138, 10, -2 }, { -462, 10, -2 }, { 30369, 10, -4 }, { 281, 10, -2 }, { 19631, 10, -4 }, { 81, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 6, 7, 7, 9, 10, 11, 12, 13, 14, 18, 19 }, aid2 { 8, 9, 20, 10, 11, 14, 12, 13, 15, 15, 18, 19, 20 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 361, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07380004400000000000000000000000000000000003C4000 00000000000001C000001C0618000000080AC116243FC092EA1000A40134674400928020310729 0CD8203866988820E2C19391842008709802C8C827108000000000000002000000000000000400 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(3-chlorophenyl)-3-[1-(2-pyridyl)ethylideneamino]thiourea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(3-chlorophenyl)-3-[1-(2-pyridinyl)ethylideneamino]thiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(3-chlorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(3-chlorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(3-chlorophenyl)-3-[1-(2-pyridyl)ethylideneamino]thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-1 2-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "QJEQNMXYYQUOAY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 304054945, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C14H13ClN4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 30479782, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=NNC(=S)NC1=CC(=CC=C1)Cl)C2=CC=CC=N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=NNC(=S)NC1=CC(=CC=C1)Cl)C2=CC=CC=N2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 814, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 304054945, 10, -6 } } }, count { heavy-atom 20, 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 } }