
 CHEMBL1684030

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.0347   -0.1394    0.0926 C   0  0  0  0  0
    1.3817    0.4318   -0.3743 C   0  0  0  0  0
    2.1452   -0.6102   -1.2152 C   0  0  0  0  0
    2.5607   -1.7698   -0.4492 N   0  0  0  0  0
    3.3037   -2.7644   -1.0551 C   0  0  0  0  0
    3.7529   -2.6692   -2.1941 O   0  0  0  0  0
    3.5003   -4.0061   -0.2027 C   0  0  0  0  0
    2.3719   -5.0129   -0.2822 C   0  0  0  0  0
    2.1088   -5.8408    0.8198 C   0  0  0  0  0
    1.1236   -6.8338    0.7584 C   0  0  0  0  0
    0.3818   -7.0116   -0.4156 C   0  0  0  0  0
    0.6351   -6.1879   -1.5202 C   0  0  0  0  0
    1.6335   -5.2104   -1.4567 C   0  0  0  0  0
   -0.6091   -8.0179   -0.5084 N   0  0  0  0  0
   -0.9351   -9.0077    0.3849 C   0  0  0  0  0
   -1.9319   -9.7167   -0.0930 N   0  0  0  0  0
   -2.2275   -9.1655   -1.3113 N   0  0  0  0  0
   -1.4253   -8.1450   -1.5802 N   0  0  0  0  0
    1.2470    1.7771   -1.1513 C   0  0  0  0  0
    0.6998    2.9127   -0.2562 C   0  0  0  0  0
    0.5911    4.2278   -1.0281 C   0  0  0  0  0
   -0.2053    4.0325   -2.2299 N   0  0  0  0  0
    0.2978    3.0250   -3.1533 C   0  0  0  0  0
    0.4091    1.6726   -2.4461 C   0  0  0  0  0
   -1.4315    4.6616   -2.3562 C   0  0  0  0  0
   -1.8735    5.4517   -1.5319 O   0  0  0  0  0
   -2.0813    4.3023   -3.4943 O   0  0  0  0  0
   -3.3637    4.8879   -3.8391 C   0  0  0  0  0
   -3.2409    6.4003   -4.0538 C   0  0  0  0  0
   -3.7441    4.2344   -5.1777 C   0  0  0  0  0
   -4.4413    4.5385   -2.8063 C   0  0  0  0  0
   -0.5192    0.5776    0.7037 H   0  0  0  0  0
    0.1770   -1.0292    0.7137 H   0  0  0  0  0
   -0.5960   -0.4304   -0.7530 H   0  0  0  0  0
    1.9779    0.6343    0.5267 H   0  0  0  0  0
    3.0508   -0.1643   -1.6443 H   0  0  0  0  0
    1.5317   -0.9729   -2.0479 H   0  0  0  0  0
    2.0310   -2.0273    0.3737 H   0  0  0  0  0
    3.6416   -3.6830    0.8368 H   0  0  0  0  0
    4.4335   -4.4901   -0.5139 H   0  0  0  0  0
    2.6825   -5.7266    1.7383 H   0  0  0  0  0
    0.9641   -7.4412    1.6448 H   0  0  0  0  0
    0.0854   -6.3062   -2.4535 H   0  0  0  0  0
    1.8325   -4.6159   -2.3482 H   0  0  0  0  0
   -0.4306   -9.1762    1.3225 H   0  0  0  0  0
    2.2632    2.0764   -1.4482 H   0  0  0  0  0
    1.3510    3.0527    0.6141 H   0  0  0  0  0
   -0.2965    2.6534    0.1191 H   0  0  0  0  0
    0.1586    5.0008   -0.3850 H   0  0  0  0  0
    1.5835    4.5754   -1.3378 H   0  0  0  0  0
   -0.3372    2.9277   -4.0384 H   0  0  0  0  0
    1.2849    3.3566   -3.4970 H   0  0  0  0  0
   -0.6014    1.3189   -2.2111 H   0  0  0  0  0
    0.8570    0.9508   -3.1373 H   0  0  0  0  0
   -3.0335    6.9310   -3.1198 H   0  0  0  0  0
   -4.1623    6.8205   -4.4711 H   0  0  0  0  0
   -2.4136    6.6294   -4.7351 H   0  0  0  0  0
   -3.8308    3.1469   -5.0702 H   0  0  0  0  0
   -2.9683    4.4096   -5.9321 H   0  0  0  0  0
   -4.6945    4.6195   -5.5624 H   0  0  0  0  0
   -4.4660    3.4591   -2.6201 H   0  0  0  0  0
   -5.4335    4.8558   -3.1450 H   0  0  0  0  0
   -4.2573    5.0191   -1.8412 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1684030

>  <PubChem CID>
53317209

>  <Formula>
C22H32N6O3

>  <Molecular Weight>
428.537000

>  <IUPAC Name>
tert-butyl 4-[1-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]propan-2-yl]piperidine-1-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CNC(=O)CC1=CC=C(C=C1)N2C=NN=N2)C3CCN(CC3)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(CNC(=O)CC1=CC=C(C=C1)N2C=NN=N2)C3CCN(CC3)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C22H32N6O3/c1-16(18-9-11-27(12-10-18)21(30)31-22(2,3)4)14-23-20(29)13-17-5-7-19(8-6-17)28-15-24-25-26-28/h5-8,15-16,18H,9-14H2,1-4H3,(H,23,29)

>  <InChI Key>
ATSPAYQRYCXFET-UHFFFAOYSA-N

