123683 -OEChem-10051720483D 48 51 0 1 0 0 0 0 0999 V2000 -7.3889 -2.2092 2.7721 I 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 0.1973 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 2.2639 1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -0.0992 2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -2.2835 -1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 0.7329 -0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -0.5871 -0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 -2.3918 0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 2.9066 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 0.5633 -0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 2.6883 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 1.1614 1.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1189 1.1245 -0.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4983 -0.1504 1.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9480 -0.3270 -0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0947 -1.7606 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 1.5657 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -0.5498 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.7283 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 1.3361 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4407 -3.7875 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 3.3792 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 1.1360 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 0.0561 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -0.4455 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7578 -0.4281 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 -1.4482 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7273 -1.4309 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 -1.9408 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 1.2840 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 2.0951 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.9626 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 0.2113 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 3.0771 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 0.1221 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.4170 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 -1.8571 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4252 -3.8477 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -4.2961 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -4.2555 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -0.4444 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 4.4591 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 1.7854 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 1.7734 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3234 -0.0561 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -0.0395 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1177 -1.8148 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 -2.7221 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 14 1 0 0 0 0 4 35 1 0 0 0 0 5 16 2 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 37 1 0 0 0 0 9 17 2 0 0 0 0 9 22 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 41 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > DB05511 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HUJXGQILHAUCCV-MOROJQBDSA-N/SDF?record_type=3d > CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC(I)=CC=C3)N=CN=C12 > InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 > HUJXGQILHAUCCV-MOROJQBDSA-N > C18H19IN6O4 > 510.2857 > 510.051246546 > 8 > 48 > 0.0049057438406596085 > 44.92973319575837 > 1 > 4 > 0 > 0 > (2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide > 1.00 > 0.6011657953333334 > -3.43 > 0 > 0 > 4 > 0 > 13.795051980126802 > 12.393373441153116 > 3.716201469905682 > 134.42000000000002 > 113.25040000000001 > 5 > 0 > 1.92e-01 g/l > biotin > 0 $$$$