PC-Compounds ::= { { id { id cid 65174 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25 }, aid2 { 13, 19, 19, 23, 14, 39, 15, 40, 16, 41, 17, 42, 18, 43, 26, 51, 26, 20, 47, 48, 22, 25, 25, 49, 50, 14, 15, 27, 16, 28, 17, 29, 18, 30, 18, 31, 32, 20, 33, 21, 34, 22, 35, 36, 23, 37, 24, 38, 44, 45, 46, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 13, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 18, bottom 14, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 18, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 2, bottom 20, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 21, bottom 19, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 11, top 21, bottom 23, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 22, bottom 24, below 38, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 85991, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 49272, 10, -4 }, { 94651, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 77331, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 71962, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 } }, y { { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 94, 10, -2 }, { 113, 10, -2 }, { 206, 10, -2 }, { 337, 10, -2 }, { 337, 10, -2 }, { 356, 10, -2 }, { 37, 10, -2 }, { -187, 10, -2 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -187, 10, -2 }, { 37, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 387, 10, -2 }, { 387, 10, -2 }, { 456, 10, -2 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -2869, 10, -4 }, { -237, 10, -2 }, { -144, 10, -2 }, { -387, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 14, 15, 16, 17, 19, 20, 22, 23 }, aid2 { 3, 4, 5, 6, 1, 10, 11, 24 } } } } } }, 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 { 532, 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 11 }, { 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 8 }, { 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 4 }, { 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 '00000371E0733C000000000000000000000000000000000000003440 00000000000000000000001E0010080000083CF18007030802400600280002B02C040000010000 0000008080000013100200C000234000051000070001F0600C0000000000000000000200001000 008000000000000000'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 "2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R) -2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]imino-acetic acid" }, { 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 "2-amino-2-[[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R )-2,3,4,5,6-pentahydroxycyclohexyl]oxy-3-oxanyl]imino]acetic acid" }, { 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 "2-amino-2-[(2R,3S,5S,6R)-5-ami no-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydrox ycyclohexyl]oxyoxan-3-yl]iminoacetic acid" }, { 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 "2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R) -2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid" }, { 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 "2-azanyl-2-[(2R,3S,5S,6R)-5-azanyl-2-methyl-6-[(2S,3S,5S,6 R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-oxan-3-yl]imino-ethanoic acid" }, { 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 "2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R) -2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]imino-acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25- 3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,2 3,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PVTHJAPFENJVNC-UQTMRZPGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -67, 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 "379.15907938" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H25N3O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "379.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@H]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C @@H]2O)O)O)O)O)N)N=C(C(=O)O)N" }, { 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 { 221, 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 "379.15907938" } }, count { heavy-atom 26, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }