Mrv1909 11271903362D 62 65 0 0 0 0 999 V2000 5.8055 2.3935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4716 2.7248 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 1.7020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 1.8489 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.9884 0.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0247 2.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0822 0.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 1.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9185 3.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0837 3.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2289 2.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8594 2.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 1.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 1.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 0.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 2.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 2.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 2.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 2.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 3.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2393 1.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0297 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0297 -2.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5249 -0.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2393 -1.8678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5249 -3.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 1.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 1.7628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7711 1.3276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2572 0.6610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9869 1.0713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7734 -0.0072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3186 1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8103 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5482 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8103 -1.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 1.3221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0544 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5249 -2.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2393 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1199 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9800 2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6484 2.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4014 2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8180 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4863 1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9678 -3.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 -3.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 0.9602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 6 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 6 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 13 40 1 0 0 0 0 39 15 1 6 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 52 2 0 0 0 0 22 58 1 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 61 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 2 0 0 0 0 56 58 2 0 0 0 0 57 58 1 0 0 0 0 M END > DB03613 > drugbank > [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSCC(=O)C4=CC=C(O)C=C4)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 > InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1 > ZQLMPRRTUJBILA-VXAHOBLNSA-N > C29H42N7O18P3S > 901.666 > 901.151987801 > 18 > 100 > 81.06864381995169 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.06 > -4.902012748781129 > -2.44 > 1 > 4 > -4 > 0.9219272840105122 > 0.8257565128930769 > 4.886465513936598 > 383.8599999999999 > 199.4214 > 22 > 0 > 3.26e+00 g/l > {4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid > 0 > DB03613 > EXPT00209 > experimental > 4-hydroxyphenacyl coenzyme A $$$$