
 CHEMBL2113603

 71 76  0  0  0  0  0  0  0  0999 V2000
    4.1807   -1.2791    0.1368 C   0  0  0  0  0
    4.4718   -0.4577   -1.0836 C   0  0  0  0  0
    4.8989    0.8697   -0.9722 C   0  0  0  0  0
    5.1562    1.6598   -2.1120 C   0  0  0  0  0
    4.9954    1.0864   -3.3915 C   0  0  0  0  0
    4.5599   -0.2446   -3.4938 C   0  0  0  0  0
    4.2947   -1.0053   -2.3545 C   0  0  0  0  0
    5.2986    1.8445   -4.6561 C   0  0  0  0  0
    5.6138    3.0906   -1.9124 C   0  0  0  0  0
    4.6397    3.8869   -1.1658 N   0  0  0  0  0
    3.3461    4.1055   -1.5770 C   0  0  0  0  0
    2.7109    4.8903   -0.6362 C   0  0  0  0  0
    3.6868    5.2077    0.3612 C   0  0  0  0  0
    3.6558    5.9872    1.5386 C   0  0  0  0  0
    4.7988    6.0931    2.3354 C   0  0  0  0  0
    5.9657    5.4266    1.9833 C   0  0  0  0  0
    6.0267    4.6482    0.8226 C   0  0  0  0  0
    4.8775    4.5573    0.0183 C   0  0  0  0  0
    1.2753    5.3139   -0.6534 C   0  0  0  0  0
    0.3541    4.2800    0.0110 C   0  0  0  0  0
   -0.9935    4.8143    0.1351 N   0  0  0  0  0
   -1.9694    3.9924    0.6931 C   0  0  0  0  0
   -1.6377    2.8632    1.3736 N   0  0  0  0  0
   -2.6171    2.1298    1.9441 C   0  0  0  0  0
   -3.9429    2.3758    1.9649 N   0  0  0  0  0
   -4.2285    3.4880    1.2709 C   0  0  0  0  0
   -3.3385    4.3214    0.6117 C   0  0  0  0  0
   -4.0080    5.3684    0.0099 N   0  0  0  0  0
   -5.2727    5.1903    0.3319 C   0  0  0  0  0
   -5.4542    4.0752    1.1061 N   0  0  0  0  0
   -6.6888    3.6053    1.7027 C   0  0  0  0  0
   -6.6761    3.5422    3.2423 C   0  0  0  0  0
   -8.1555    3.6928    3.5436 C   0  0  0  0  0
   -8.5531    4.7411    2.5035 C   0  0  0  0  0
   -7.7800    4.4809    1.3167 O   0  0  0  0  0
  -10.0529    4.7431    2.2176 C   0  0  0  0  0
  -10.8953    4.2987    2.9917 O   0  0  0  0  0
  -10.4051    5.3328    1.0371 N   0  0  0  0  0
   -8.7922    2.4280    3.3266 O   0  0  0  0  0
   -5.9832    4.6402    3.8488 O   0  0  0  0  0
    4.4876   -0.7616    1.0518 H   0  0  0  0  0
    4.7281   -2.2268    0.0942 H   0  0  0  0  0
    3.1082   -1.4851    0.2050 H   0  0  0  0  0
    5.0237    1.3052    0.0191 H   0  0  0  0  0
    4.4226   -0.7038   -4.4705 H   0  0  0  0  0
    3.9508   -2.0304   -2.4667 H   0  0  0  0  0
    5.0085    1.2750   -5.5448 H   0  0  0  0  0
    6.3720    2.0428   -4.7229 H   0  0  0  0  0
    4.7458    2.7867   -4.6854 H   0  0  0  0  0
    5.7778    3.6263   -2.8518 H   0  0  0  0  0
    6.5671    3.0871   -1.3764 H   0  0  0  0  0
    2.9721    3.6569   -2.4893 H   0  0  0  0  0
    2.7454    6.5092    1.8260 H   0  0  0  0  0
    4.7703    6.6978    3.2367 H   0  0  0  0  0
    6.8454    5.5103    2.6175 H   0  0  0  0  0
    6.9479    4.1333    0.5667 H   0  0  0  0  0
    0.9528    5.4769   -1.6896 H   0  0  0  0  0
    1.1716    6.2833   -0.1505 H   0  0  0  0  0
    0.7455    4.0334    1.0071 H   0  0  0  0  0
    0.3491    3.3570   -0.5838 H   0  0  0  0  0
   -1.3639    5.3691   -0.6321 H   0  0  0  0  0
   -2.2910    1.2300    2.4591 H   0  0  0  0  0
   -6.0873    5.8405    0.0430 H   0  0  0  0  0
   -6.9075    2.6224    1.2667 H   0  0  0  0  0
   -6.2527    2.6049    3.6164 H   0  0  0  0  0
   -8.3659    4.0235    4.5663 H   0  0  0  0  0
   -8.2782    5.7463    2.8501 H   0  0  0  0  0
   -9.7054    5.4321    0.3103 H   0  0  0  0  0
  -11.3770    5.2788    0.7597 H   0  0  0  0  0
   -9.7475    2.5649    3.5088 H   0  0  0  0  0
   -5.0297    4.4316    3.8144 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 26 30  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 40  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 39  1  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 67  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 68  1  0  0  0
 38 69  1  0  0  0
 39 70  1  0  0  0
 40 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113603

>  <PubChem CID>
10370084

>  <Formula>
C29H31N7O4

>  <Molecular Weight>
541.612000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)CN2C=C(C3=CC=CC=C32)CCNC4=NC=NC5=C4N=CN5C6C(C(C(O6)C(=O)N)O)O

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)CN2C=C(C3=CC=CC=C32)CCNC4=NC=NC5=C4N=CN5[C@H]6[C@@H]([C@@H]([C@H](O6)C(=O)N)O)O

>  <InChI Std. ID>
InChI=1S/C29H31N7O4/c1-16-7-8-17(2)19(11-16)13-35-12-18(20-5-3-4-6-21(20)35)9-10-31-27-22-28(33-14-32-27)36(15-34-22)29-24(38)23(37)25(40-29)26(30)39/h3-8,11-12,14-15,23-25,29,37-38H,9-10,13H2,1-2H3,(H2,30,39)(H,31,32,33)/t23-,24+,25-,29+/m0/s1

>  <InChI Key>
ANZDCOZQPXKIRO-APSVEGKFSA-N

