PC-Compound ::= { id { id cid 5460404 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 40 }, aid2 { 9, 15, 16, 17, 21, 23, 22, 23, 23, 31, 24, 27, 24, 28, 25, 60, 26, 62, 30, 29, 65, 32, 66, 33, 69, 38, 75, 39, 76, 77, 78, 34, 40, 61, 35, 63, 64, 37, 70, 71, 22, 24, 41, 25, 42, 26, 43, 28, 44, 29, 45, 30, 32, 46, 38, 47, 33, 48, 35, 49, 33, 37, 51, 34, 50, 52, 36, 53, 36, 54, 55, 56, 39, 57, 58, 59, 67, 68, 72, 73, 74 }, order { single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 2, top 22, bottom 24, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 25, bottom 21, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 3, bottom 4, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 21, bottom 6, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 7, top 28, bottom 22, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 23, bottom 29, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 5, top 32, bottom 30, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 6, top 25, bottom 38, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 10, top 33, bottom 26, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 9, top 35, bottom 27, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 33, bottom 37, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 11, top 27, bottom 34, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 12, top 31, bottom 29, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 18, top 36, bottom 32, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 19, top 30, bottom 36, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 20, top 31, bottom 39, below 57, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 95255, 10, -4 }, { 681, 10, -2 }, { 5192, 10, -3 }, { 5135, 10, -3 }, { 80356, 10, -4 }, { 65218, 10, -4 }, { 39664, 10, -4 }, { 77331, 10, -4 }, { 100355, 10, -4 }, { 77331, 10, -4 }, { 70557, 10, -4 }, { 6001, 10, -3 }, { 54736, 10, -4 }, { 25369, 10, -4 }, { 90155, 10, -4 }, { 103857, 10, -4 }, { 86653, 10, -4 }, { 80757, 10, -4 }, { 110555, 10, -4 }, { 4269, 10, -3 }, { 6501, 10, -3 }, { 5501, 10, -3 }, { 6001, 10, -3 }, { 70357, 10, -4 }, { 49664, 10, -4 }, { 68671, 10, -4 }, { 85456, 10, -4 }, { 54802, 10, -4 }, { 68671, 10, -4 }, { 95456, 10, -4 }, { 5135, 10, -3 }, { 80557, 10, -4 }, { 6001, 10, -3 }, { 85656, 10, -4 }, { 100555, 10, -4 }, { 95656, 10, -4 }, { 4269, 10, -3 }, { 49769, 10, -4 }, { 3403, 10, -3 }, { 85857, 10, -4 }, { 73457, 10, -4 }, { 46564, 10, -4 }, { 73384, 10, -4 }, { 46636, 10, -4 }, { 68671, 10, -4 }, { 79256, 10, -4 }, { 57892, 10, -4 }, { 7404, 10, -3 }, { 101655, 10, -4 }, { 77395, 10, -4 }, { 45981, 10, -4 }, { 6538, 10, -3 }, { 79457, 10, -4 }, { 103717, 10, -4 }, { 101506, 10, -4 }, { 9465, 10, -3 }, { 50051, 10, -4 }, { 45004, 10, -4 }, { 45035, 10, -4 }, { 36502, 10, -4 }, { 74557, 10, -4 }, { 827, 10, -2 }, { 113716, 10, -4 }, { 113592, 10, -4 }, { 77331, 10, -4 }, { 6752, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 9119, 10, -3 }, { 89019, 10, -4 }, { 80524, 10, -4 }, { 51615, 10, -4 }, { 2, 10, 0 }, { 93193, 10, -4 }, { 103785, 10, -4 } }, y { { -1797, 10, -4 }, { -11298, 10, -4 }, { -11298, 10, -4 }, { -22176, 10, -4 }, { 7036, 10, -4 }, { 16212, 10, -4 }, { 7036, 10, -4 }, { -17176, 10, -4 }, { 6805, 10, -4 }, { -37176, 10, -4 }, { 24471, 10, -4 }, { -47176, 10, -4 }, { 33532, 10, -4 }, { -37176, 10, -4 }, { -10399, 10, -4 }, { -6897, 10, -4 }, { 3303, 10, -4 }, { 41674, 10, -4 }, { 24008, 10, -4 }, { -47176, 10, -4 }, { -1788, 10, -4 }, { -1788, 10, -4 }, { -17176, 10, -4 }, { 7151, 10, -4 }, { 7151, 10, -4 }, { -22176, 10, -4 }, { 15638, 10, -4 }, { 16212, 10, -4 }, { -32176, 10, -4 }, { 15522, 10, -4 }, { -32176, 10, -4 }, { 24355, 10, -4 }, { -37176, 10, -4 }, { 32957, 10, -4 }, { 24124, 10, -4 }, { 32841, 10, -4 }, { -37176, 10, -4 }, { 24853, 10, -4 }, { -32176, 10, -4 }, { 50276, 10, -4 }, { -2742, 10, -4 }, { -2742, 10, -4 }, { 1741, 10, -4 }, { 1741, 10, -4 }, { -15976, 10, -4 }, { 15709, 10, -4 }, { 21587, 10, -4 }, { -29076, 10, -4 }, { 1545, 10, -3 }, { 19022, 10, -4 }, { -29076, 10, -4 }, { -40276, 10, -4 }, { 33029, 10, -4 }, { 29457, 10, -4 }, { 34894, 10, -4 }, { 38959, 10, -4 }, { -41426, 10, -4 }, { 2882, 10, -3 }, { 2085, 10, -3 }, { 12369, 10, -4 }, { 41746, 10, -4 }, { -20276, 10, -4 }, { 29341, 10, -4 }, { 18603, 10, -4 }, { -43376, 10, -4 }, { 29876, 10, -4 }, { -27427, 10, -4 }, { -27427, 10, -4 }, { -50276, 10, -4 }, { -50276, 10, -4 }, { -50276, 10, -4 }, { 47114, 10, -4 }, { 5561, 10, -3 }, { 53438, 10, -4 }, { 3889, 10, -3 }, { -34076, 10, -4 }, { -15804, 10, -4 }, { -13097, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wavy }, aid1 { 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 37 }, aid2 { 41, 42, 2, 5, 7, 8, 5, 38, 10, 9, 37, 11, 12, 18, 19, 57 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 919, 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 19 }, { 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 12 }, { 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 8 }, { 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 '00000371F07B3E02000000000000000000000000000120000000344880 000000000048000000001E0010082000083CF18007020802C00710004000000080000000000000 00008008000013100200C000274000071000170001F0F02F000000000000000000008000140800 A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(1S,2S,3R,4S,6R)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6 '-(1-amino-2-hydroxy-ethyl)-3',4',5 ',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4 ,5-c]pyran-2,2 '-tetrahydropyran]-4-yl]oxy-6-amino-3-hydroxy-4-(methylamino)cyclohexyl] dihydrogen phosphate" }, { 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 "[(1S,2S,3R,4S,6R)-2-[[(2R,3'R,3aS,4S,4'S,5'R,6R,6 'R,7S,7aS)-6'-(1-amino-2-hydroxyethyl)-3',4',5 ',7-tetrahydroxy-6-(hydroxymethyl)-4-spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxol o[4,5-c]pyran-2,2'-oxane]yl]oxy]-6-amino-3-hydroxy-4-(methylamino)cyclohexyl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(1S,2S,3R,4S,6R)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6 '-(1-amino-2-hydroxyethyl)-3',4',5 ',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4 ,5-c]pyran-2,2'-oxane]-4-yl]oxy-6-amino-3-hydroxy-4-(methylamino)cyclohexyl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(1S,2S,3R,4S,6R)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6 '-(1-azanyl-2-oxidanyl-ethyl)-6-(hydroxymethyl)-3',4',5 ',7-tetrakis(oxidanyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2 ,2'-oxane]-4-yl]oxy-6-azanyl-4-(methylamino)-3-oxidanyl-cyclohexyl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(1S,2S,3R,4S,6R)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6 '-(1-amino-2-hydroxy-ethyl)-3',4',5 ',7-tetrahydroxy-6-methylol-spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]p yran-2,2 '-tetrahydropyran]-4-yl]oxy-6-amino-3-hydroxy-4-(methylamino)cyclohexyl] dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)14(39-40(31,32)33)15(9( 7)26)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(2 2)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9-,10+,11-,12+, 13-,14+,15+,16+,17+,18-,19+,20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "DOGWFBOMPMPJRR-UJCAGGNMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -99, 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 { 607198969, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H38N3O16P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 607499982, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O )O)O)OP(=O)(O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@ H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)OP(=O)(O) O)N" }, { 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 { 319, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 607198969, 10, -6 } } }, count { heavy-atom 40, atom-chiral 16, atom-chiral-def 15, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }