PC-Compounds ::= { { id { id cid 9549213 }, 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 }, element { i, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 25, 26, 27, 28, 28 }, aid2 { 25, 16, 21, 23, 28, 24, 28, 12, 15, 16, 13, 14, 36, 16, 17, 15, 26, 20, 26, 20, 48, 49, 12, 13, 29, 30, 31, 32, 33, 34, 18, 19, 35, 17, 20, 37, 38, 39, 40, 41, 42, 22, 25, 23, 43, 24, 27, 27, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 52619, 10, -4 }, { 62619, 10, -4 }, { 92337, 10, -4 }, { 8429, 10, -3 }, { 46783, 10, -4 }, { 39639, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 49889, 10, -4 }, { 46318, 10, -4 }, { 42746, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 36067, 10, -4 }, { 52531, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 93368, 10, -4 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 50143, 10, -4 }, { 51787, 10, -4 }, { 46886, 10, -4 }, { 33572, 10, -4 }, { 31453, 10, -4 }, { 31927, 10, -4 }, { 40682, 10, -4 }, { 51252, 10, -4 }, { 58598, 10, -4 }, { 53809, 10, -4 }, { 80719, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 99432, 10, -4 }, { 95285, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 30091, 10, -4 }, { 1277, 10, -3 }, { 32183, 10, -4 }, { 46121, 10, -4 }, { 4723, 10, -4 }, { -29173, 10, -4 }, { 20818, 10, -4 }, { 2771, 10, -4 }, { 1777, 10, -3 }, { 3277, 10, -3 }, { -12225, 10, -4 }, { -4782, 10, -4 }, { -2173, 10, -3 }, { -38678, 10, -4 }, { 7771, 10, -4 }, { 1277, 10, -3 }, { 1777, 10, -3 }, { -46121, 10, -4 }, { -40741, 10, -4 }, { 2277, 10, -3 }, { 21431, 10, -4 }, { 21431, 10, -4 }, { 30091, 10, -4 }, { 38751, 10, -4 }, { 30091, 10, -4 }, { 7771, 10, -4 }, { 38751, 10, -4 }, { 4207, 10, -3 }, { -7346, 10, -4 }, { -15145, 10, -4 }, { -9661, 10, -4 }, { -1862, 10, -4 }, { -26609, 10, -4 }, { -1881, 10, -3 }, { -34064, 10, -4 }, { -27895, 10, -4 }, { -41981, 10, -4 }, { -50736, 10, -4 }, { -50262, 10, -4 }, { -46807, 10, -4 }, { -42019, 10, -4 }, { -34674, 10, -4 }, { 16061, 10, -4 }, { 4671, 10, -4 }, { 44121, 10, -4 }, { 40783, 10, -4 }, { 47966, 10, -4 }, { 3587, 10, -3 }, { 3587, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 15, 17, 21, 21, 22, 23, 24, 25 }, aid2 { 15, 16, 16, 17, 15, 26, 20, 26, 17, 20, 22, 25, 23, 24, 27, 27 } } } } } }, 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 { 521, 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 8 }, { 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 2 }, { 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 7 }, { 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 '00000371E07BB0004002000000000000000000000001624000003C40 0000000000005801FC00001E0430000000082CC3D70737FFBFCC1408A0012663640082D82D7138 B001D8B82EDC989D6E22E4785AB4342A2CD013CEA8278040000000800004000040000100000800 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 "8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropyla mino)propyl]purin-6-amine" }, { 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 "8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-[3-(propan-2-ylami no)propyl]-6-purinamine" }, { 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 "8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-y lamino)propyl]purin-6-amine" }, { 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 "8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-y lamino)propyl]purin-6-amine" }, { 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 "8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan- 2-ylamino)propyl]purin-6-amine" }, { 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 "3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]purin-9-yl ]propyl-isopropyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8 -23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3, (H2,20,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SUPVGFZUWFMATN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 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 "512.04914" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21IN6O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "512.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)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 { 125, 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 "512.04914" } }, 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 } } }