
 CHEMBL263141

 70 71  0  0  0  0  0  0  0  0999 V2000
   21.4370   13.7291    1.5937 C   0  0  0  0  0
   21.3493   13.4067    3.0732 C   0  0  0  0  0
   20.5714   12.2261    3.3283 O   0  0  0  0  0
   19.2224   12.3995    3.3370 C   0  0  0  0  0
   18.6308   13.3943    2.9421 O   0  0  0  0  0
   18.5395   11.2117    3.9536 C   0  0  0  0  0
   18.2062   10.1490    2.9250 C   0  0  0  0  0
   17.4546    9.0584    3.5383 N   0  0  0  0  0
   17.0646    7.8760    2.9924 C   0  0  0  0  0
   16.3404    7.1209    3.6452 O   0  0  0  0  0
   17.4651    7.5460    1.5725 C   0  0  0  0  0
   16.4466    8.0542    0.5532 C   0  0  0  0  0
   15.0422    7.5121    0.8240 C   0  0  0  0  0
   14.1811    7.5700   -0.3340 N   0  0  0  0  0
   13.2994    8.5317   -0.7450 C   0  0  0  0  0
   12.6290    8.0466   -1.7760 N   0  0  0  0  0
   13.1341    6.7955   -2.0116 N   0  0  0  0  0
   14.0799    6.4949   -1.1361 N   0  0  0  0  0
   13.1217    9.8852   -0.1398 C   0  0  0  0  0
   13.6040   10.9628   -1.1335 C   0  0  0  0  0
   15.0277   10.8786   -1.2852 O   0  0  0  0  0
   15.4966   11.8534   -2.2156 C   0  0  0  0  0
   16.9723   11.6509   -2.4230 C   0  0  0  0  0
   17.4331   10.7290   -3.3737 C   0  0  0  0  0
   18.8016   10.5510   -3.5816 C   0  0  0  0  0
   19.7216   11.2838   -2.8340 C   0  0  0  0  0
   19.2747   12.1883   -1.8720 C   0  0  0  0  0
   17.9063   12.3678   -1.6626 C   0  0  0  0  0
   11.7048   10.0074    0.1895 N   0  0  0  0  0
   11.1944   11.0954    0.8622 C   0  0  0  0  0
   11.9246   11.9936    1.2749 O   0  0  0  0  0
    9.6645   11.0318    1.1667 C   0  0  0  0  0
    9.1797   12.3944    1.6793 C   0  0  0  0  0
    8.8386   10.6327   -0.0611 C   0  0  0  0  0
    9.4530   10.0293    2.2346 N   0  0  0  0  0
   22.1014   14.5831    1.4296 H   0  0  0  0  0
   20.4549   13.9770    1.1806 H   0  0  0  0  0
   21.8167   12.8715    1.0303 H   0  0  0  0  0
   20.9511   14.2541    3.6438 H   0  0  0  0  0
   22.3544   13.2077    3.4603 H   0  0  0  0  0
   17.6297   11.5727    4.4489 H   0  0  0  0  0
   19.1699   10.8051    4.7537 H   0  0  0  0  0
   19.1198    9.7405    2.4808 H   0  0  0  0  0
   17.5985   10.5617    2.1128 H   0  0  0  0  0
   17.0837    9.1924    4.4734 H   0  0  0  0  0
   17.5586    6.4552    1.5013 H   0  0  0  0  0
   18.4589    7.9463    1.3489 H   0  0  0  0  0
   16.7826    7.7527   -0.4468 H   0  0  0  0  0
   16.4182    9.1496    0.5557 H   0  0  0  0  0
   14.5552    8.0638    1.6350 H   0  0  0  0  0
   15.0837    6.4601    1.1329 H   0  0  0  0  0
   13.6894    9.9824    0.7918 H   0  0  0  0  0
   13.3575   11.9657   -0.7692 H   0  0  0  0  0
   13.1203   10.8328   -2.1104 H   0  0  0  0  0
   15.2993   12.8611   -1.8307 H   0  0  0  0  0
   14.9712   11.7502   -3.1734 H   0  0  0  0  0
   16.7246   10.1484   -3.9612 H   0  0  0  0  0
   19.1483    9.8426   -4.3295 H   0  0  0  0  0
   20.7868   11.1495   -3.0018 H   0  0  0  0  0
   19.9914   12.7595   -1.2883 H   0  0  0  0  0
   17.5716   13.0769   -0.9081 H   0  0  0  0  0
   11.0750    9.3294   -0.2242 H   0  0  0  0  0
    9.7447   12.7244    2.5589 H   0  0  0  0  0
    8.1196   12.3656    1.9574 H   0  0  0  0  0
    9.3009   13.1648    0.9085 H   0  0  0  0  0
    9.0140    9.5937   -0.3619 H   0  0  0  0  0
    9.0848   11.2657   -0.9210 H   0  0  0  0  0
    7.7637   10.7288    0.1330 H   0  0  0  0  0
    9.9528   10.3365    3.0716 H   0  0  0  0  0
    9.8823    9.1449    1.9654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 29  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL263141

>  <PubChem CID>
44450071

>  <Formula>
C23H35N7O5

>  <Molecular Weight>
489.577000

>  <IUPAC Name>
ethyl 3-[4-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]butanoylamino]propanoate

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)CCNC(=O)CCCN1C(=NN=N1)C(COCC2=CC=CC=C2)NC(=O)C(C)(C)N

>  <Isomeric SMILES>
CCOC(=O)CCNC(=O)CCCN1C(=NN=N1)[C@@H](COCC2=CC=CC=C2)NC(=O)C(C)(C)N

>  <InChI Std. ID>
InChI=1S/C23H35N7O5/c1-4-35-20(32)12-13-25-19(31)11-8-14-30-21(27-28-29-30)18(26-22(33)23(2,3)24)16-34-15-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16,24H2,1-3H3,(H,25,31)(H,26,33)/t18-/m1/s1

>  <InChI Key>
BGFXGXAMAQIXQO-GOSISDBHSA-N

