
 CHEMBL252628

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.7473    1.7606   -0.0338 C   0  0  0  0  0
    3.1724    0.4909    0.5838 C   0  0  0  0  0
    3.1456   -0.7427   -0.3660 C   0  0  0  0  0
    4.5443   -1.2218   -0.8478 C   0  0  0  0  0
    4.5708   -2.2860   -1.9000 N   0  0  0  0  0
    3.8969   -3.5011   -1.4462 C   0  0  0  0  0
    5.9646   -2.5350   -2.4047 C   0  0  0  0  0
    6.9917   -2.7897   -1.2775 C   0  0  0  0  0
    6.1244   -3.6759   -3.4882 C   0  0  0  0  0
    5.2744   -3.5587   -4.7388 C   0  0  0  0  0
    4.4134   -4.6051   -5.1087 C   0  0  0  0  0
    3.6888   -4.5467   -6.2999 C   0  0  0  0  0
    3.8224   -3.4469   -7.1441 C   0  0  0  0  0
    4.6776   -2.4037   -6.7951 C   0  0  0  0  0
    5.3994   -2.4586   -5.6006 C   0  0  0  0  0
    7.4947   -3.7557   -3.9211 O   0  0  0  0  0
    2.4850   -1.7922    0.3822 O   0  0  0  0  0
    3.7076    0.1345    1.9068 N   0  0  0  0  0
    5.0318    0.1717    2.2718 C   0  0  0  0  0
    5.8841    0.8081    1.6675 O   0  0  0  0  0
    5.2612   -0.6095    3.3885 N   0  0  0  0  0
    6.5019   -0.7177    4.0531 C   0  0  0  0  0
    6.7957   -1.9231    4.6934 C   0  0  0  0  0
    8.0207   -2.0894    5.3364 C   0  0  0  0  0
    8.9372   -1.0381    5.3713 C   0  0  0  0  0
    8.6475    0.1984    4.7723 C   0  0  0  0  0
    7.4161    0.3416    4.1165 C   0  0  0  0  0
    9.6156    1.2895    4.9218 C   0  0  0  0  0
   10.4811    1.4017    5.9179 N   0  0  0  0  0
   11.1967    2.5505    5.7040 N   0  0  0  0  0
   10.8082    3.1447    4.5881 N   0  0  0  0  0
    9.8375    2.3600    4.0873 N   0  0  0  0  0
    9.2671    2.6858    2.8072 C   0  0  0  0  0
    3.6942    2.5925    0.6779 H   0  0  0  0  0
    3.1756    2.0429   -0.9236 H   0  0  0  0  0
    4.7920    1.6531   -0.3372 H   0  0  0  0  0
    2.1205    0.7147    0.8115 H   0  0  0  0  0
    2.5286   -0.5143   -1.2430 H   0  0  0  0  0
    5.0866   -1.5774    0.0328 H   0  0  0  0  0
    5.0758   -0.3548   -1.2589 H   0  0  0  0  0
    4.2853   -3.8637   -0.4906 H   0  0  0  0  0
    3.9697   -4.3169   -2.1694 H   0  0  0  0  0
    2.8187   -3.3328   -1.3585 H   0  0  0  0  0
    6.2840   -1.6042   -2.8935 H   0  0  0  0  0
    6.7223   -3.6669   -0.6821 H   0  0  0  0  0
    7.0865   -1.9287   -0.6084 H   0  0  0  0  0
    7.9960   -2.9570   -1.6810 H   0  0  0  0  0
    5.9284   -4.6407   -3.0068 H   0  0  0  0  0
    4.3075   -5.4817   -4.4736 H   0  0  0  0  0
    3.0250   -5.3639   -6.5742 H   0  0  0  0  0
    3.2640   -3.4042   -8.0757 H   0  0  0  0  0
    4.7912   -1.5502   -7.4569 H   0  0  0  0  0
    6.0795   -1.6464   -5.3531 H   0  0  0  0  0
    7.4950   -4.2057   -4.7831 H   0  0  0  0  0
    1.5297   -1.6421    0.2808 H   0  0  0  0  0
    3.1319   -0.5276    2.4052 H   0  0  0  0  0
    4.6213   -1.3787    3.5130 H   0  0  0  0  0
    6.0961   -2.7535    4.6753 H   0  0  0  0  0
    8.2638   -3.0355    5.8133 H   0  0  0  0  0
    9.8851   -1.1837    5.8886 H   0  0  0  0  0
    7.1252    1.2981    3.6948 H   0  0  0  0  0
    9.2764    1.7924    2.1764 H   0  0  0  0  0
    9.8636    3.4676    2.3325 H   0  0  0  0  0
    8.2533    3.0557    2.9605 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 17  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 61  1  0  0  0
 28 32  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252628

>  <PubChem CID>
44447373

>  <Formula>
C23H31N7O3

>  <Molecular Weight>
453.547000

>  <IUPAC Name>
1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C(CN(C)C(C)C(C1=CC=CC=C1)O)O)NC(=O)NC2=CC=CC(=C2)C3=NN=NN3C

>  <Isomeric SMILES>
C[C@H]([C@H](CN(C)[C@H](C)[C@H](C1=CC=CC=C1)O)O)NC(=O)NC2=CC=CC(=C2)C3=NN=NN3C

>  <InChI Std. ID>
InChI=1S/C23H31N7O3/c1-15(20(31)14-29(3)16(2)21(32)17-9-6-5-7-10-17)24-23(33)25-19-12-8-11-18(13-19)22-26-27-28-30(22)4/h5-13,15-16,20-21,31-32H,14H2,1-4H3,(H2,24,25,33)/t15-,16-,20+,21-/m1/s1

>  <InChI Key>
BVVNIEMHJMWNCD-WWEWDKITSA-N

