PC-Compounds ::= { { id { id cid 65181 }, 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 }, element { br, cl, o, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23 }, aid2 { 22, 20, 13, 14, 14, 16, 10, 31, 11, 32, 12, 33, 15, 35, 18, 19, 36, 11, 12, 24, 13, 25, 14, 26, 15, 27, 28, 29, 30, 17, 19, 18, 20, 21, 34, 22, 23, 37, 23, 38 }, order { 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, single, single, single, single, double, double, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 13, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 4, bottom 12, below 28, parity clockwise, 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 }, conformers { { x { { 102967, 10, -4 }, { 8961, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 63671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 76718, 10, -4 }, { 73611, 10, -4 }, { 60623, 10, -4 }, { 86503, 10, -4 }, { 8029, 10, -3 }, { 93181, 10, -4 }, { 90075, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5473, 10, -3 }, { 2, 10, 0 }, { 60009, 10, -4 }, { 78364, 10, -4 }, { 94216, 10, -4 } }, y { { 19313, 10, -4 }, { 4427, 10, -4 }, { 158, 10, -4 }, { 158, 10, -4 }, { -29842, 10, -4 }, { -19842, 10, -4 }, { -19842, 10, -4 }, { -4842, 10, -4 }, { 25456, 10, -4 }, { -19842, 10, -4 }, { -14842, 10, -4 }, { -14842, 10, -4 }, { -4842, 10, -4 }, { -4842, 10, -4 }, { 158, 10, -4 }, { 10158, 10, -4 }, { 15994, 10, -4 }, { 25499, 10, -4 }, { 15994, 10, -4 }, { 13932, 10, -4 }, { 32942, 10, -4 }, { 21375, 10, -4 }, { 3088, 10, -3 }, { -22942, 10, -4 }, { -21042, 10, -4 }, { -21042, 10, -4 }, { 1358, 10, -4 }, { 1358, 10, -4 }, { 4907, 10, -4 }, { 4907, 10, -4 }, { -32942, 10, -4 }, { -26042, 10, -4 }, { -26042, 10, -4 }, { 14068, 10, -4 }, { -1742, 10, -4 }, { 30459, 10, -4 }, { 38835, 10, -4 }, { 35495, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 13, 14, 16, 16, 17, 17, 18, 20, 21, 22 }, aid2 { 18, 19, 5, 6, 7, 15, 4, 17, 19, 18, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 421, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07238000410000000000000000000000001600000003440 0000000000005801F000001E0250080001AC1EF19E273CCEF2C99600A003346744048288203166 2408D9A03F6EB81F36E2C5B29BA77828E7D019DFEA17D0E0AC0E00002010020300020000402004 060004000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6 -(hydroxymethyl)tetrahydropyran-3,4,5-triol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6 -(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3R,4S,5R,6R)-2-[(5- bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6 -(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3R,4S,5R,6R)-2-[(5-bromanyl-4-chloranyl-1H-indol-3-yl) oxy]-6-(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6 -methylol-tetrahydropyran-3,4,5-triol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-1 4-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14-/m 1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OPIFSICVWOWJMJ-AEOCFKNESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 12, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.97713" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H15BrClNO6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.63" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O )O)O)Cl)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.97713" } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }