
 CHEMBL3622169

 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.5196    1.6316    0.8620 C   0  0  0  0  0
   -1.3459    2.5564    2.0278 C   0  0  0  0  0
   -1.3023    4.0414    1.7528 C   0  0  0  0  0
   -2.4684    3.4465    2.4895 C   0  0  0  0  0
   -0.4042    2.1325    3.0334 O   0  0  0  0  0
   -0.6295    0.9844    3.7361 C   0  0  0  0  0
   -1.5761    0.2322    3.5378 O   0  0  0  0  0
    0.3560    0.7502    4.6817 N   0  0  0  0  0
    0.4217   -0.5266    5.3739 C   0  0  0  0  0
    1.7894   -1.1824    5.1555 C   0  0  0  0  0
    2.9674   -0.2352    5.4630 C   0  0  0  0  0
    2.7721    1.1195    4.7609 C   0  0  0  0  0
    1.3954    1.7130    5.0288 C   0  0  0  0  0
    3.1654   -0.0845    6.9570 C   0  0  0  0  0
    4.2925   -0.8251    7.6355 C   0  0  0  0  0
    4.3495    0.6768    7.5161 C   0  0  0  0  0
    4.1728    1.5399    8.7258 C   0  0  0  0  0
    3.2518    2.5785    8.4033 O   0  0  0  0  0
    2.9775    3.3997    9.5381 C   0  0  0  0  0
    1.9756    4.4490    9.1461 C   0  0  0  0  0
    2.2259    5.7993    9.3926 C   0  0  0  0  0
    1.3092    6.7909    9.0449 C   0  0  0  0  0
    0.1056    6.4317    8.4282 C   0  0  0  0  0
   -0.1675    5.0776    8.1817 C   0  0  0  0  0
    0.7580    4.0954    8.5487 C   0  0  0  0  0
   -0.8329    7.4163    8.0409 N   0  0  0  0  0
   -0.8329    8.7667    8.2849 C   0  0  0  0  0
   -1.8782    9.3136    7.7084 N   0  0  0  0  0
   -2.5493    8.2837    7.1046 N   0  0  0  0  0
   -1.9366    7.1272    7.3148 N   0  0  0  0  0
    3.3742    6.1719    9.9759 F   0  0  0  0  0
   -2.0715    2.1100    0.0454 H   0  0  0  0  0
   -2.0782    0.7353    1.1457 H   0  0  0  0  0
   -0.5449    1.3224    0.4715 H   0  0  0  0  0
   -1.4636    4.3884    0.7391 H   0  0  0  0  0
   -0.5947    4.6405    2.3147 H   0  0  0  0  0
   -2.5539    3.6491    3.5509 H   0  0  0  0  0
   -3.4192    3.3833    1.9744 H   0  0  0  0  0
   -0.3656   -1.2033    5.0268 H   0  0  0  0  0
    0.2396   -0.3377    6.4374 H   0  0  0  0  0
    1.8613   -2.0949    5.7588 H   0  0  0  0  0
    1.8608   -1.4872    4.1031 H   0  0  0  0  0
    3.8753   -0.6894    5.0439 H   0  0  0  0  0
    3.5454    1.8351    5.0601 H   0  0  0  0  0
    2.8825    0.9679    3.6788 H   0  0  0  0  0
    1.2768    1.9542    6.0910 H   0  0  0  0  0
    1.2823    2.6505    4.4773 H   0  0  0  0  0
    2.2323    0.0227    7.4998 H   0  0  0  0  0
    4.9835   -1.4011    7.0294 H   0  0  0  0  0
    4.0910   -1.2698    8.6035 H   0  0  0  0  0
    5.0543    1.1104    6.8162 H   0  0  0  0  0
    5.1363    1.9756    9.0130 H   0  0  0  0  0
    3.7857    0.9559    9.5690 H   0  0  0  0  0
    3.9123    3.8539    9.8852 H   0  0  0  0  0
    2.5591    2.7939   10.3511 H   0  0  0  0  0
    1.5859    7.8192    9.2518 H   0  0  0  0  0
   -1.0981    4.7631    7.7097 H   0  0  0  0  0
    0.5317    3.0479    8.3547 H   0  0  0  0  0
   -0.0924    9.2826    8.8744 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  4  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 31  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3622169

>  <PubChem CID>
71116111

>  <Formula>
C22H28FN5O3

>  <Molecular Weight>
429.496000

>  <IUPAC Name>
(1-methylcyclopropyl) 4-[(1R,2R)-2-[[2-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidine-1-carboxylate

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(CC1)OC(=O)N2CCC(CC2)C3CC3COCC4=C(C=C(C=C4)N5C=NN=N5)F

>  <Isomeric SMILES>
CC1(CC1)OC(=O)N2CCC(CC2)[C@H]3C[C@H]3COCC4=C(C=C(C=C4)N5C=NN=N5)F

>  <InChI Std. ID>
InChI=1S/C22H28FN5O3/c1-22(6-7-22)31-21(29)27-8-4-15(5-9-27)19-10-17(19)13-30-12-16-2-3-18(11-20(16)23)28-14-24-25-26-28/h2-3,11,14-15,17,19H,4-10,12-13H2,1H3/t17-,19+/m0/s1

>  <InChI Key>
KWTCVUPNCYCSHK-PKOBYXMFSA-N

