PC-Compound ::= { id { id cid 319181 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 28 }, aid2 { 27, 21, 23, 25, 25, 26, 26, 28, 27, 28, 7, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 18, 49, 50, 19, 51, 52, 21, 53, 54, 20, 55, 56, 22, 57, 58, 59, 60, 24, 61, 62, 26, 27, 63, 64, 65, 66, 67 }, order { single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 2866, 10, -3 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 98349, 10, -4 }, { 101456, 10, -4 }, { 88564, 10, -4 }, { 111241, 10, -4 }, { 85458, 10, -4 }, { 114348, 10, -4 }, { 75673, 10, -4 }, { 124133, 10, -4 }, { 72566, 10, -4 }, { 127239, 10, -4 }, { 62781, 10, -4 }, { 137024, 10, -4 }, { 59674, 10, -4 }, { 140131, 10, -4 }, { 149916, 10, -4 }, { 49889, 10, -4 }, { 153023, 10, -4 }, { 3732, 10, -3 }, { 162808, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 98555, 10, -4 }, { 104488, 10, -4 }, { 10125, 10, -3 }, { 95318, 10, -4 }, { 88359, 10, -4 }, { 82426, 10, -4 }, { 111447, 10, -4 }, { 117379, 10, -4 }, { 85663, 10, -4 }, { 91596, 10, -4 }, { 114142, 10, -4 }, { 10821, 10, -3 }, { 75467, 10, -4 }, { 69534, 10, -4 }, { 124338, 10, -4 }, { 130271, 10, -4 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 127034, 10, -4 }, { 121101, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 13723, 10, -3 }, { 143163, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 139925, 10, -4 }, { 133993, 10, -4 }, { 150122, 10, -4 }, { 156054, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 152817, 10, -4 }, { 146885, 10, -4 }, { 164086, 10, -4 }, { 168875, 10, -4 }, { 161529, 10, -4 }, { 58819, 10, -4 }, { 14631, 10, -4 } }, y { { -31077, 10, -4 }, { -4303, 10, -3 }, { -59124, 10, -4 }, { -61077, 10, -4 }, { -46077, 10, -4 }, { 324, 10, -3 }, { 12745, 10, -4 }, { 1178, 10, -4 }, { 14807, 10, -4 }, { -8327, 10, -4 }, { 24313, 10, -4 }, { -1039, 10, -3 }, { 26375, 10, -4 }, { -19895, 10, -4 }, { 3588, 10, -3 }, { -21957, 10, -4 }, { 37942, 10, -4 }, { -31462, 10, -4 }, { 47447, 10, -4 }, { 4951, 10, -3 }, { -33524, 10, -4 }, { 59015, 10, -4 }, { -46077, 10, -4 }, { 61077, 10, -4 }, { -51077, 10, -4 }, { -56077, 10, -4 }, { -41077, 10, -4 }, { -56077, 10, -4 }, { -2957, 10, -4 }, { 2366, 10, -4 }, { 18942, 10, -4 }, { 13619, 10, -4 }, { 7374, 10, -4 }, { 2051, 10, -4 }, { 8611, 10, -4 }, { 13934, 10, -4 }, { -14524, 10, -4 }, { -9201, 10, -4 }, { 30509, 10, -4 }, { 25186, 10, -4 }, { -4193, 10, -4 }, { -9516, 10, -4 }, { 20178, 10, -4 }, { 25501, 10, -4 }, { -26091, 10, -4 }, { -20768, 10, -4 }, { 42076, 10, -4 }, { 36753, 10, -4 }, { -1576, 10, -3 }, { -21084, 10, -4 }, { 31746, 10, -4 }, { 37069, 10, -4 }, { -37659, 10, -4 }, { -32336, 10, -4 }, { 53644, 10, -4 }, { 48321, 10, -4 }, { 43313, 10, -4 }, { 48636, 10, -4 }, { -27328, 10, -4 }, { -32651, 10, -4 }, { 65211, 10, -4 }, { 59888, 10, -4 }, { 5501, 10, -3 }, { 62356, 10, -4 }, { 67144, 10, -4 }, { -51077, 10, -4 }, { -59177, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 23, 23 }, aid2 { 23, 25, 25, 26, 26, 28, 27, 28, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 369, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 17 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07B80000400000000000000000000000001600000002C0000 00000000005801F800001C0200000000080AC1172407F0BF0C1000A0010661640080802D1114A0 01502028561080480240C840540408080002C00021108080000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-chloro-7-octadecyl-purine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-chloro-7-octadecylpurine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-chloro-7-octadecylpurine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-chloranyl-7-octadecyl-purine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-chloro-7-stearyl-purine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H39ClN4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-18-28-20-27-23-21(28)22(24)25-19-26-23/h19-20H,2-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "MITJTKJRJORVLX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 98, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 406286325, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H39ClN4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 40703556, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCCCCCCCCCCCCCCCN1C=NC2=C1C(=NC=N2)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCCCCCCCCCCCCCCCN1C=NC2=C1C(=NC=N2)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 436, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 406286325, 10, -6 } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }