439153 -OEChem-10051719083D 73 77 0 1 0 0 0 0 0999 V2000 -3.8847 -1.8741 -1.3047 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.8612 0.8957 -2.2971 P 0 0 2 0 0 0 0 0 0 0 0 0 0.9671 -3.1773 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 3.3825 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -4.0727 1.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -1.7372 2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 4.2436 -1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 2.5946 0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 -2.6627 -0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 2.0861 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -0.3264 -1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -2.2996 -2.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 0.4366 -3.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -2.1075 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 1.2274 -2.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -1.4138 2.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 -1.5325 -0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 2.3011 1.9295 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 0.0012 -2.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -1.6292 0.7526 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 -0.0918 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0464 1.3008 -1.9598 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 0.4718 2.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 -2.9482 1.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8365 -1.9133 1.0319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3552 -3.3653 -0.4114 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7911 -2.5133 0.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7772 2.9423 -1.3989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0110 2.3705 -0.0166 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7365 3.0974 -1.4274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0265 3.1086 0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3368 -2.5221 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 1.8372 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -1.1679 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 1.4261 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 -0.8037 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 2.4098 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -0.2162 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 0.6828 2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 0.7404 4.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 1.7167 4.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 0.3280 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -0.1957 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 -1.0305 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -2.5747 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -0.9482 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -4.4256 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -3.2650 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 2.3261 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 1.2913 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 3.9507 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 4.0775 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 -1.4676 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 -2.8525 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 1.5883 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 0.9885 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -4.7311 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 -1.4521 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 4.5846 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 2.2004 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 1.3733 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -0.8899 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 3.1115 3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -0.2545 4.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 1.0386 4.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 1.8495 5.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 -1.3429 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 -2.0362 -3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 0.0863 -3.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9736 1.6816 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 1.6166 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 -0.0342 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 1.4800 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 25 1 0 0 0 0 6 58 1 0 0 0 0 7 28 1 0 0 0 0 7 59 1 0 0 0 0 8 29 1 0 0 0 0 8 60 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 16 43 2 0 0 0 0 17 27 1 0 0 0 0 17 34 1 0 0 0 0 17 36 1 0 0 0 0 18 31 1 0 0 0 0 18 35 1 0 0 0 0 18 37 1 0 0 0 0 19 36 2 0 0 0 0 19 38 1 0 0 0 0 20 34 2 0 0 0 0 20 44 1 0 0 0 0 21 42 1 0 0 0 0 21 44 2 0 0 0 0 22 42 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 43 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 32 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 41 2 0 0 0 0 37 63 1 0 0 0 0 38 42 2 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 44 67 1 0 0 0 0 M END > DB00157 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BOPGDPNILDQYTO-NNYOXOHSSA-N/SDF?record_type=3d > NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O > InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > BOPGDPNILDQYTO-NNYOXOHSSA-N > C21H29N7O14P2 > 665.441 > 665.124771695 > 16 > 73 > -1.9916764612109437 > 59.53182278838492 > 0 > 8 > 0 > 0 > [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid > -1.45 > -5.950365009649298 > -2.35 > 1 > -2 > 5 > -2 > -1.0512265618605972 > -7.455857749568786 > 4.930731476201022 > 317.61999999999995 > 142.99969999999996 > 11 > 0 > 2.95e+00 g/l > tetrahydrofolic acid > 0 $$$$