PC-Compounds ::= { { id { id cid 70123212 }, 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 }, element { na, o, o, o, o, o, o, o, n, n, n, n, n, c, 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, h, h, h }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34 }, aid2 { 14, 20, 17, 25, 20, 24, 16, 51, 22, 59, 23, 60, 25, 32, 15, 26, 45, 18, 48, 49, 21, 31, 57, 28, 70, 71, 34, 74, 75, 15, 16, 35, 19, 36, 17, 37, 18, 38, 19, 39, 40, 41, 22, 42, 22, 23, 43, 44, 24, 27, 46, 47, 28, 50, 30, 52, 53, 54, 55, 56, 29, 58, 33, 61, 62, 63, 64, 65, 66, 67, 68, 33, 34, 69, 72, 73 }, 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, 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, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 15, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 14, bottom 19, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 17, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 16, bottom 18, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 10, top 19, bottom 17, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 4, bottom 22, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 11, top 23, bottom 22, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 20, bottom 21, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 24, bottom 21, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 8, bottom 28, below 50, parity any, type tetrahedral }, tetrahedral { center 28, above 12, top 25, bottom 29, below 58, 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 }, conformers { { x { { 103531, 10, -4 }, { 4352, 10, -3 }, { 262, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 4352, 10, -3 }, { 754, 10, -3 }, { 262, 10, -2 }, { 60841, 10, -4 }, { 48521, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 4352, 10, -3 }, { 52181, 10, -4 }, { 3486, 10, -3 }, { 3486, 10, -3 }, { 4352, 10, -3 }, { 52181, 10, -4 }, { 3486, 10, -3 }, { 262, 10, -2 }, { 3486, 10, -3 }, { 1754, 10, -3 }, { 1754, 10, -3 }, { 21201, 10, -4 }, { 69501, 10, -4 }, { 1254, 10, -3 }, { 112, 10, -2 }, { 62, 10, -2 }, { 78162, 10, -4 }, { 3486, 10, -3 }, { 212, 10, -2 }, { 11201, 10, -4 }, { 262, 10, -2 }, { 4889, 10, -3 }, { 5755, 10, -3 }, { 3486, 10, -3 }, { 3486, 10, -3 }, { 39137, 10, -4 }, { 54301, 10, -4 }, { 58287, 10, -4 }, { 3486, 10, -3 }, { 20831, 10, -4 }, { 3486, 10, -3 }, { 60841, 10, -4 }, { 11434, 10, -4 }, { 15419, 10, -4 }, { 5472, 10, -3 }, { 45421, 10, -4 }, { 18101, 10, -4 }, { 20831, 10, -4 }, { 65516, 10, -4 }, { 73486, 10, -4 }, { 17909, 10, -4 }, { 944, 10, -3 }, { 717, 10, -3 }, { 20831, 10, -4 }, { 5, 10, -1 }, { 4889, 10, -3 }, { 444, 10, -3 }, { 1451, 10, -4 }, { 1451, 10, -4 }, { 81262, 10, -4 }, { 83531, 10, -4 }, { 75062, 10, -4 }, { 3796, 10, -3 }, { 4023, 10, -3 }, { 3176, 10, -3 }, { 8101, 10, -4 }, { 0, 10, 0 }, { 93, 10, -2 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 243, 10, -2 }, { 15, 10, -1 } }, y { { 5702, 10, -3 }, { 78671, 10, -4 }, { 48671, 10, -4 }, { 78671, 10, -4 }, { 68671, 10, -4 }, { 98671, 10, -4 }, { 93671, 10, -4 }, { 3135, 10, -3 }, { 68671, 10, -4 }, { 40011, 10, -4 }, { 108671, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 68671, 10, -4 }, { 63671, 10, -4 }, { 63671, 10, -4 }, { 53671, 10, -4 }, { 48671, 10, -4 }, { 53671, 10, -4 }, { 83671, 10, -4 }, { 98671, 10, -4 }, { 93671, 10, -4 }, { 93671, 10, -4 }, { 83671, 10, -4 }, { 4001, 10, -3 }, { 63671, 10, -4 }, { 102331, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 68671, 10, -4 }, { 113671, 10, -4 }, { 2269, 10, -3 }, { 22689, 10, -4 }, { 1403, 10, -3 }, { 71771, 10, -4 }, { 60571, 10, -4 }, { 69871, 10, -4 }, { 47471, 10, -4 }, { 44286, 10, -4 }, { 47844, 10, -4 }, { 54747, 10, -4 }, { 77471, 10, -4 }, { 101771, 10, -4 }, { 99871, 10, -4 }, { 74871, 10, -4 }, { 84747, 10, -4 }, { 77844, 10, -4 }, { 4001, 10, -3 }, { 34641, 10, -4 }, { 45379, 10, -4 }, { 65571, 10, -4 }, { 58921, 10, -4 }, { 58921, 10, -4 }, { 105431, 10, -4 }, { 1077, 10, -2 }, { 99231, 10, -4 }, { 111771, 10, -4 }, { 4001, 10, -3 }, { 95571, 10, -4 }, { 88301, 10, -4 }, { 35335, 10, -4 }, { 27364, 10, -4 }, { 63301, 10, -4 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 108301, 10, -4 }, { 116771, 10, -4 }, { 11904, 10, -3 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 54041, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wavy, wavy }, aid1 { 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 28 }, aid2 { 2, 9, 5, 3, 10, 2, 11, 6, 7, 3, 12 } } } } } }, 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 { 673, 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 12 }, { 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 8 }, { 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 8 }, { 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 '00000371F07BB8200000000000000000000000000000000000003440 80000000000000000000001E00100800000C7CF18007020802C006008000204200008008002020 0000088008000813100200C1002740000790009F0003F0700F0C00000000000000000080001408 00A000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H41N5O7.Na/c1-4-26-13-7-12(24)16(32-19-11(23)6 -5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;/h5,11-20,25- 29H,4,6-9,22-24H2,1-3H3;/t11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XIKQKWYNNDFYGW-YOCZUHLISA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.29036795" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H41N5NaO7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N .[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]( [C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.[Na]" }, { 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 { 2, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.29036795" } }, count { heavy-atom 34, atom-chiral 11, atom-chiral-def 9, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }