PC-Compound ::= { id { id cid 70087942 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 11, 14, 12, 41, 13, 42, 15, 49, 24, 57, 11, 17, 21, 16, 22, 43, 20, 21, 17, 27, 22, 27, 12, 29, 13, 30, 14, 31, 15, 32, 33, 34, 18, 19, 35, 20, 23, 36, 37, 24, 38, 39, 22, 40, 25, 44, 45, 26, 46, 28, 47, 48, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 6, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 18, bottom 19, below 35, parity any, type tetrahedral }, tetrahedral { center 24, above 5, top 19, bottom 26, below 46, 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 }, conformers { { x { { 94046, 10, -4 }, { 68666, 10, -4 }, { 81485, 10, -4 }, { 111292, 10, -4 }, { 45981, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 8453, 10, -3 }, { 78666, 10, -4 }, { 84558, 10, -4 }, { 94064, 10, -4 }, { 102164, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 8726, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 78405, 10, -4 }, { 75861, 10, -4 }, { 78436, 10, -4 }, { 99583, 10, -4 }, { 10564, 10, -3 }, { 97711, 10, -4 }, { 6001, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 9346, 10, -3 }, { 65576, 10, -4 }, { 85641, 10, -4 }, { 68671, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 5135, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 116314, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 40611, 10, -4 } }, y { { 23252, 10, -4 }, { 28296, 10, -4 }, { 45874, 10, -4 }, { 35032, 10, -4 }, { -47374, 10, -4 }, { 10673, 10, -4 }, { -17374, 10, -4 }, { -5422, 10, -4 }, { 12626, 10, -4 }, { -2375, 10, -4 }, { 20178, 10, -4 }, { 28278, 10, -4 }, { 36358, 10, -4 }, { 33252, 10, -4 }, { 39116, 10, -4 }, { -22374, 10, -4 }, { 7625, 10, -4 }, { -17374, 10, -4 }, { -32374, 10, -4 }, { -2375, 10, -4 }, { 2625, 10, -4 }, { -7375, 10, -4 }, { -22374, 10, -4 }, { -37374, 10, -4 }, { -17374, 10, -4 }, { -32374, 10, -4 }, { 7625, 10, -4 }, { -22374, 10, -4 }, { 19219, 10, -4 }, { 33807, 10, -4 }, { 37339, 10, -4 }, { 30427, 10, -4 }, { 4425, 10, -3 }, { 4343, 10, -3 }, { -25474, 10, -4 }, { -12625, 10, -4 }, { -12625, 10, -4 }, { -38201, 10, -4 }, { -31298, 10, -4 }, { 2625, 10, -4 }, { 3367, 10, -3 }, { 50475, 10, -4 }, { -20474, 10, -4 }, { -27124, 10, -4 }, { -27124, 10, -4 }, { -40475, 10, -4 }, { -12625, 10, -4 }, { -12625, 10, -4 }, { 38668, 10, -4 }, { -27005, 10, -4 }, { -29274, 10, -4 }, { -37744, 10, -4 }, { 10725, 10, -4 }, { -17005, 10, -4 }, { -25474, 10, -4 }, { -27744, 10, -4 }, { -50475, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wavy, aromatic, aromatic, wavy }, aid1 { 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 16, 17, 20, 24 }, aid2 { 17, 21, 20, 21, 17, 27, 22, 27, 6, 2, 3, 15, 18, 20, 22, 5 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 489, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB8000000000000000000000000000001624000002C0000 00000000005801F800001E0010080000083CE1970607F0BFCC1600A0010661640080802D1110A0 0150A028541083580240C8401E44080F1002D30021F0F0A2000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-(2-hydroxypropyl)pen tylamino]purin-9-yl]tetrahydrofuran-3,4-diol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-hydroxyoctan-4-ylami no)-9-purinyl]oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-hydroxyoctan-4-ylami no)purin-9-yl]oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-oxidanyloctan-4-ylam ino)purin-9-yl]oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3R,4S,5R)-2-[6-[1-(2-hydroxypropyl)pentylamino]purin-9-y l]-5-methylol-tetrahydrofuran-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C18H29N5O5/c1-3-4-5-11(6-10(2)25)22-16-13-17(20-8-1 9-16)23(9-21-13)18-15(27)14(26)12(7-24)28-18/h8-12,14-15,18,24-27H,3-7H2,1-2H3 ,(H,19,20,22)/t10?,11?,12-,14-,15-,18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MJIIGCSXLHUJDC-DRHYSLRSSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 21, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395216869, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C18H29N5O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 39545336, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCC(CC(C)O)NC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCC(CC(C)O)NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3) CO)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 146, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395216869, 10, -6 } } }, count { heavy-atom 28, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }