PC-Compounds ::= { { id { id cid 68604706 }, 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, 48, 49, 50, 51, 52, 53 }, element { br, br, cl, o, o, o, o, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24, 24, 25, 26, 26 }, aid2 { 25, 25, 26, 12, 16, 16, 23, 48, 23, 9, 10, 12, 27, 11, 28, 29, 14, 30, 31, 13, 32, 33, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 43, 17, 18, 19, 20, 23, 21, 44, 22, 45, 22, 46, 47, 25, 26, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, double, single, 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, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 27, parity any, type tetrahedral } }, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 9136, 10, -3 }, { 100021, 10, -4 }, { 126002, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 117341, 10, -4 }, { 5404, 10, -3 }, { 4655, 10, -3 }, { 42565, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 69091, 10, -4 }, { 7136, 10, -3 }, { 62891, 10, -4 }, { 69091, 10, -4 }, { 7136, 10, -3 }, { 62891, 10, -4 }, { 4538, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 0, 10, 0 }, { 112666, 10, -4 }, { 104696, 10, -4 }, { 100021, 10, -4 }, { 113356, 10, -4 }, { 121327, 10, -4 } }, y { { 5091, 10, -3 }, { 3591, 10, -3 }, { 5091, 10, -3 }, { 412, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 562, 10, -2 }, { 662, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 512, 10, -2 }, { 812, 10, -2 }, { 562, 10, -2 }, { 862, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 262, 10, -2 }, { 5091, 10, -3 }, { 4591, 10, -3 }, { 4591, 10, -3 }, { 593, 10, -2 }, { 72026, 10, -4 }, { 65123, 10, -4 }, { 4645, 10, -3 }, { 4645, 10, -3 }, { 65374, 10, -4 }, { 72277, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 50831, 10, -4 }, { 593, 10, -2 }, { 61569, 10, -4 }, { 80831, 10, -4 }, { 893, 10, -2 }, { 91569, 10, -4 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 55659, 10, -4 }, { 55659, 10, -4 }, { 5211, 10, -3 }, { 41161, 10, -4 }, { 41161, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 17, 17, 18, 19, 20, 21 }, aid2 { 10, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 344, 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 4 }, { 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 1 }, { 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 11 }, { 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 '00000371E07838000418000000000000000000000000000000003000 00000000000000010000001A02400800014D03A09842320880000600880220D208000200002400 00088801000AE808263280351882710024C00108B987CBC8A08E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dibromo-3-chloro-propane;2-(2-ethylhexoxycarbonyl)benz oic acid" }, { 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 "1,1-dibromo-3-chloropropane;2-[2-ethylhexoxy(oxo)methyl]be nzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dibromo-3-chloropropane;2-(2-ethylhexoxycarbonyl)benzo ic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dibromo-3-chloropropane;2-(2-ethylhexoxycarbonyl)benzo ic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-bis(bromanyl)-3-chloranyl-propane;2-(2-ethylhexoxycarb onyl)benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dibromo-3-chloro-propane;2-(2-ethylhexoxycarbonyl)benz oic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H22O4.C3H5Br2Cl/c1-3-5-8-12(4-2)11-20-16(19)14 -10-7-6-9-13(14)15(17)18;4-3(5)1-2-6/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18); 3H,1-2H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NOLCNXAPQSFPLC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "513.99441" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H27Br2ClO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "514.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O.C(CCl)C(Br)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O.C(CCl)C(Br)Br" }, { 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 { 636, 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 "511.99646" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }