448108 -OEChem-11151917383D 77 81 0 1 0 0 0 0 0999 V2000 0.1397 3.3460 -2.0570 P 0 0 1 0 0 0 0 0 0 0 0 0 -7.2850 0.3112 0.4468 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 4.0096 0.2198 P 0 0 2 0 0 0 0 0 0 0 0 0 1.7775 -1.9523 -3.8219 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 -0.0499 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 0.5656 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 -0.5030 0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -1.9986 2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 3.0237 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 2.7095 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -0.7215 -2.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 4.3041 -1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 4.3506 -3.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2643 -0.8088 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8536 0.4955 1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 3.4285 1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 2.1372 -2.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1659 1.5751 -0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 5.1842 0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 2.8898 2.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -1.7394 -4.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -3.2456 -2.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.0499 -5.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 -0.8512 2.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -1.7775 0.8153 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 0.9596 1.1649 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -1.8686 1.5572 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -3.9211 -0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 1.0261 2.5137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -5.1474 -0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -4.2768 1.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 0.1543 1.3199 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8528 -0.8803 1.8437 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9907 0.8983 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0986 -1.2534 0.5765 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3169 1.9693 -1.4698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8184 0.6535 -0.8888 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6410 2.1723 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 1.5630 0.5986 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2452 2.0893 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 -0.5604 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -2.9780 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -1.1474 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -3.0153 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 1.7137 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -0.3632 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -4.1535 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 -1.0051 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 -0.2900 2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -4.9720 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 0.7913 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -0.4252 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 1.2186 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -2.0032 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 1.9550 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 0.6358 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 3.2209 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 1.6296 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 2.3236 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 1.7738 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 2.8179 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -1.4586 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -0.4562 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 -1.6697 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -0.1663 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 -0.9004 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 1.5479 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1404 -2.0374 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 4.5838 -3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1556 -0.5398 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6692 1.0227 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 -5.7869 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 2.6732 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -3.5343 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 -5.1128 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.3158 -4.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -4.1367 -3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 17 2 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 18 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 19 2 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 64 1 0 0 0 0 9 36 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 16 73 1 0 0 0 0 20 45 2 0 0 0 0 21 76 1 0 0 0 0 22 77 1 0 0 0 0 24 49 2 0 0 0 0 25 35 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 39 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 43 2 0 0 0 0 27 44 1 0 0 0 0 28 42 2 0 0 0 0 28 50 1 0 0 0 0 29 45 1 0 0 0 0 29 49 1 0 0 0 0 29 67 1 0 0 0 0 30 47 1 0 0 0 0 30 50 2 0 0 0 0 31 47 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 33 35 1 0 0 0 0 33 52 1 0 0 0 0 34 40 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 55 1 0 0 0 0 37 41 1 0 0 0 0 37 56 1 0 0 0 0 38 39 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 40 60 1 0 0 0 0 40 61 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 42 44 1 0 0 0 0 43 65 1 0 0 0 0 44 47 2 0 0 0 0 46 48 2 0 0 0 0 46 66 1 0 0 0 0 48 49 1 0 0 0 0 48 68 1 0 0 0 0 50 72 1 0 0 0 0 M END > DB03186 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JIAJERGOUFOENU-LNAOLWRRSA-N/SDF?record_type=3d > [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(O)=O)N4C=CC(=O)N([H])C4=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 > InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12+,14+,15+,18+/m0/s1 > JIAJERGOUFOENU-LNAOLWRRSA-N > C19H27N7O20P4 > 797.3476 > 797.026132387 > 19 > 77 > 62.791481251120786 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > -0.57 > -6.0207191440001635 > -2.19 > 1 > 5 > -6 > 1.2846260123609017 > 0.6760845885768297 > 3.9993586153350904 > 393.5299999999999 > 153.9631 > 14 > 0 > 5.12e+00 g/l > [(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid > 0 $$$$