PC-Compound ::= { id { id cid 2823434 }, 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 }, element { cl, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 19, 20, 15, 6, 15, 27, 15, 16, 32, 7, 8, 22, 9, 23, 24, 10, 25, 26, 10, 12, 11, 13, 29, 14, 28, 14, 31, 30, 17, 18, 20, 33, 19, 34, 21, 21, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 107619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 55436, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 44272, 10, -4 }, { 52156, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 80719, 10, -4 }, { 71419, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 } }, y { { -933, 10, -3 }, { -26651, 10, -4 }, { -67, 10, -3 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 16651, 10, -4 }, { 24698, 10, -4 }, { 8603, 10, -4 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 6651, 10, -4 }, { 26651, 10, -4 }, { 11651, 10, -4 }, { 21651, 10, -4 }, { 799, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { -1799, 10, -3 }, { -1799, 10, -3 }, { 22174, 10, -4 }, { 2779, 10, -3 }, { 30367, 10, -4 }, { 2934, 10, -4 }, { 5511, 10, -4 }, { 2202, 10, -3 }, { 32851, 10, -4 }, { 451, 10, -4 }, { 24751, 10, -4 }, { 8551, 10, -4 }, { 1336, 10, -3 }, { -933, 10, -3 }, { 4699, 10, -4 }, { -2336, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 13, 16, 16, 17, 18, 19, 20 }, aid2 { 10, 12, 11, 13, 14, 14, 17, 18, 20, 19, 21, 21 } } } } } }, 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 { 355, 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 1 }, { 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 2 }, { 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 '00000371C07B2000060000000000000000000000000180000000306000 000000000060014000001E02100000000C2AC1182431C082C00000880224425000820000210700 088880086688882022C1939184200868960248C8271080800E8000000002900000000000000520 0000200008000000'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-(3,5-dichlorophenyl)-3-indan-2-yl-urea" }, { 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-(3,5-dichlorophenyl)-3-(2,3-dihydro-1H-inden-2-yl)urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1H-inden-2-yl)urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[3,5-bis(chloranyl)phenyl]-3-(2,3-dihydro-1H-inden-2-yl)ur ea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(3,5-dichlorophenyl)-3-indan-2-yl-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C16H14Cl2N2O/c17-12-7-13(18)9-15(8-12)20-16(21)19-1 4-5-10-3-1-2-4-11(10)6-14/h1-4,7-9,14H,5-6H2,(H2,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "GKXIIRWKBJUGGA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 42, 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 { 320048318, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C16H14Cl2N2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 32120116, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(CC2=CC=CC=C21)NC(=O)NC3=CC(=CC(=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(CC2=CC=CC=C21)NC(=O)NC3=CC(=CC(=C3)Cl)Cl" }, { 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 { 411, 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 { 320048318, 10, -6 } } }, count { heavy-atom 21, 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 3 } }