Mrv1652310211605262D 27 30 0 0 1 0 999 V2000 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0992 3.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0992 4.0549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8838 4.3099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3687 3.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 5.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 5.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 6.4922 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2896 7.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 6.6637 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5683 4.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 2.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 -1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 7 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 12 20 1 6 0 0 0 11 21 1 6 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > DB13122 > drugbank > O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)N1C=NC2=C(NC3CCCC3)N=CN=C12 > InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 > AQLVRTWKJDTWQQ-SDBHATRESA-N > C15H20N6O6 > 380.361 > 380.144432388 > 10 > 47 > 36.74506188090572 > 1 > 3 > 0 > 1 > [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl nitrate > 0.78 > 0.26395671766666695 > -2.42 > 1 > 4 > 0 > 13.97038622116434 > 12.454171258278205 > 3.70860558909707 > 157.69000000000003 > 90.792 > 6 > 1 > 1.46e+00 g/l > [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl nitrate > 0 > DB13122 > investigational > Trabodenoson > Trabodenoson $$$$