PC-Compounds ::= { { id { id cid 71293176 }, 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 }, element { br, o, o, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 15, 4, 9, 14, 19, 5, 8, 22, 6, 23, 24, 7, 25, 26, 9, 11, 10, 12, 13, 14, 27, 15, 28, 16, 29, 17, 30, 18, 17, 18, 31, 32, 33, 20, 21, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 8, below 22, 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 }, conformers { { x { { 2, 10, 0 }, { 55301, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 69331, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 59286, 10, -4 }, { 51316, 10, -4 }, { 67252, 10, -4 }, { 37773, 10, -4 }, { 81282, 10, -4 }, { 37773, 10, -4 }, { 95312, 10, -4 }, { 23284, 10, -4 }, { 95312, 10, -4 }, { 84573, 10, -4 }, { 83742, 10, -4 }, { 89942, 10, -4 }, { 96142, 10, -4 }, { 101703, 10, -4 }, { 103972, 10, -4 }, { 95502, 10, -4 } }, y { { 30068, 10, -4 }, { 9827, 10, -4 }, { -15173, 10, -4 }, { 14827, 10, -4 }, { 24827, 10, -4 }, { 29827, 10, -4 }, { 24827, 10, -4 }, { 9827, 10, -4 }, { 14827, 10, -4 }, { -173, 10, -4 }, { 30173, 10, -4 }, { 14827, 10, -4 }, { 948, 10, -3 }, { -5173, 10, -4 }, { 25035, 10, -4 }, { 9827, 10, -4 }, { 14619, 10, -4 }, { -173, 10, -4 }, { -20173, 10, -4 }, { -30173, 10, -4 }, { -15173, 10, -4 }, { 17927, 10, -4 }, { 2375, 10, -3 }, { 30653, 10, -4 }, { 34576, 10, -4 }, { 34576, 10, -4 }, { -3273, 10, -4 }, { 36373, 10, -4 }, { 21027, 10, -4 }, { 328, 10, -3 }, { 12927, 10, -4 }, { 11498, 10, -4 }, { -3273, 10, -4 }, { -23273, 10, -4 }, { -30173, 10, -4 }, { -36373, 10, -4 }, { -30173, 10, -4 }, { -20543, 10, -4 }, { -12073, 10, -4 }, { -9804, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, aid2 { 8, 9, 11, 10, 12, 13, 14, 15, 16, 17, 18, 17, 18 } } } } } }, 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 { 333, 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 0 }, { 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 3 }, { 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 '00000371E07830000010000000000000000000000000000000003460 80000000000000914000001A0040000001AC14A098023206800004008002204200000208002020 040888000608A80C262284311A823820A4C01108AA17C0C0F00E00100110000800000020022000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-bromo-2-(3-isopropoxyphenyl)chromane" }, { 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 "6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1-benzop yran" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-c hromene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-bromo-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-chromene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-bromanyl-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-chrom ene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-bromo-2-(3-isopropoxyphenyl)chroman" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H19BrO2/c1-12(2)20-16-5-3-4-13(11-16)17-8-6-14 -10-15(19)7-9-18(14)21-17/h3-5,7,9-12,17H,6,8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PHAGABIMAWMISQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 53, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.05684" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H19BrO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)OC1=CC=CC(=C1)C2CCC3=C(O2)C=CC(=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)OC1=CC=CC(=C1)C2CCC3=C(O2)C=CC(=C3)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 { 185, 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 "346.05684" } }, count { heavy-atom 21, 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 1, tautomers -1 } } }