448209 -OEChem-10051719563D 72 74 0 1 0 0 0 0 0999 V2000 -2.7278 -2.3317 -0.8067 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.6687 0.8376 -0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -1.4179 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -2.8382 -1.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 1.4350 3.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 3.4451 -0.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.1833 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 -4.5890 1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 -2.2692 2.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.6211 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 -1.4243 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 0.0847 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -1.2840 -2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 2.1539 -4.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -3.1603 -0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 4.4637 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 -1.0730 1.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 2.2010 1.8465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -0.9644 -0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 0.8221 -0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 2.7622 -1.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 1.8337 1.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3360 1.2718 0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7845 0.8188 2.5325 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1560 0.2976 2.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 -0.1852 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9746 2.3182 -0.9658 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9755 -3.3711 -0.5516 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0508 -3.3833 0.9691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9372 -2.1890 1.2524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1051 1.7906 -2.4001 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9347 -2.2586 0.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5325 -0.4677 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -2.4824 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 2.7725 -3.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 3.4897 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -0.2145 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 3.5903 2.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -0.4336 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 0.9951 -1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 1.5161 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 2.7270 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 0.4236 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -0.0166 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -0.5048 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 1.1026 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 2.6435 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -4.3839 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -3.3376 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -1.2681 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 1.4959 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 1.4694 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -2.9097 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 -1.5408 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -2.2436 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 0.7587 4.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 3.0273 -3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 3.6869 -3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 4.1754 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -5.3276 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -1.5179 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 0.2787 -3.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 -0.6301 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0251 -1.6244 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 3.1084 3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 4.6421 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 3.1035 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -1.5885 -2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 2.7970 -5.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 1.5877 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 3.1575 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 3.3253 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 15 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 24 1 0 0 0 0 5 56 1 0 0 0 0 6 27 1 0 0 0 0 6 59 1 0 0 0 0 7 34 1 0 0 0 0 8 29 1 0 0 0 0 8 60 1 0 0 0 0 9 30 1 0 0 0 0 9 61 1 0 0 0 0 10 31 1 0 0 0 0 10 62 1 0 0 0 0 11 33 1 0 0 0 0 11 64 1 0 0 0 0 12 33 2 0 0 0 0 13 68 1 0 0 0 0 14 35 1 0 0 0 0 14 69 1 0 0 0 0 16 36 2 0 0 0 0 17 39 2 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 52 1 0 0 0 0 19 32 1 0 0 0 0 19 37 1 0 0 0 0 19 39 1 0 0 0 0 20 39 1 0 0 0 0 20 41 2 0 0 0 0 21 41 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 33 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 35 1 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 38 1 0 0 0 0 37 40 2 0 0 0 0 37 63 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 M END > DB02485 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TXCIAUNLDRJGJZ-BILDWYJOSA-N/SDF?record_type=3d > [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO > InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 > TXCIAUNLDRJGJZ-BILDWYJOSA-N > C20H31N4O16P > 614.4511 > 614.147267476 > 16 > 72 > -1.9986192318543097 > 53.80805383702998 > 0 > 10 > 0 > 0 > (2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.70 > -5.679156301080231 > -1.23 > 1 > -2 > 3 > -2 > 2.9282742281937244 > 1.4070029585465937 > 4.145473653913038 > 320.69 > 125.42009999999998 > 11 > 0 > 3.63e+01 g/l > biotin > 0 $$$$