
 UNII-PON9OFP69G

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.3319    1.2873   -0.5887 C   0  0  0  0  0
    2.7785   -0.0953   -0.2673 C   0  0  0  0  0
    3.3438   -1.2373   -1.1560 C   0  0  0  0  0
    4.8975   -1.3469   -1.1313 C   0  0  0  0  0
    5.5601   -2.3354   -2.0155 N   0  0  0  0  0
    5.3237   -2.0569   -3.4346 C   0  0  0  0  0
    6.1016   -3.0248   -4.3233 C   0  0  0  0  0
    5.7495   -4.4728   -4.0014 C   0  0  0  0  0
    5.9629   -4.7653   -2.5081 C   0  0  0  0  0
    5.2082   -3.7180   -1.6658 C   0  0  0  0  0
    5.4623   -6.1677   -2.0985 C   0  0  0  0  0
    6.0978   -7.3056   -2.8573 C   0  0  0  0  0
    5.4596   -7.8382   -3.9896 C   0  0  0  0  0
    6.0557   -8.8677   -4.7156 C   0  0  0  0  0
    7.2818   -9.3718   -4.3052 C   0  0  0  0  0
    7.9248   -8.8657   -3.1809 C   0  0  0  0  0
    7.3354   -7.8283   -2.4570 C   0  0  0  0  0
    7.8563  -10.3592   -5.0048 F   0  0  0  0  0
    2.7538   -2.4731   -0.7095 O   0  0  0  0  0
    2.9178   -0.4333    1.1441 N   0  0  0  0  0
    2.0408    0.0272    2.0995 C   0  0  0  0  0
    1.1714    0.8505    1.8592 O   0  0  0  0  0
    2.2263   -0.6512    3.2842 N   0  0  0  0  0
    1.4655   -0.4229    4.4447 C   0  0  0  0  0
    1.0165    0.8466    4.8032 C   0  0  0  0  0
    0.2779    1.0187    5.9727 C   0  0  0  0  0
   -0.0451   -0.0835    6.7699 C   0  0  0  0  0
    0.3674   -1.3711    6.4072 C   0  0  0  0  0
    1.1666   -1.5173    5.2611 C   0  0  0  0  0
    0.0182   -2.5723    7.1669 C   0  0  0  0  0
    0.7639   -3.6630    7.2525 N   0  0  0  0  0
    0.0631   -4.5724    7.9982 N   0  0  0  0  0
   -1.1087   -4.0798    8.3628 N   0  0  0  0  0
   -1.1503   -2.8418    7.8408 N   0  0  0  0  0
   -2.3565   -2.0710    7.9556 C   0  0  0  0  0
    2.7649    2.0609   -0.0598 H   0  0  0  0  0
    3.2554    1.4959   -1.6611 H   0  0  0  0  0
    4.3771    1.3907   -0.2828 H   0  0  0  0  0
    1.6967   -0.0601   -0.4586 H   0  0  0  0  0
    3.0038   -1.0670   -2.1831 H   0  0  0  0  0
    5.2212   -1.5657   -0.1060 H   0  0  0  0  0
    5.3300   -0.3691   -1.3732 H   0  0  0  0  0
    5.6503   -1.0372   -3.6721 H   0  0  0  0  0
    4.2582   -2.1265   -3.6834 H   0  0  0  0  0
    5.8771   -2.8184   -5.3759 H   0  0  0  0  0
    7.1798   -2.8703   -4.1896 H   0  0  0  0  0
    4.7024   -4.6594   -4.2733 H   0  0  0  0  0
    6.3679   -5.1317   -4.6201 H   0  0  0  0  0
    7.0373   -4.6910   -2.2903 H   0  0  0  0  0
    4.1389   -3.8961   -1.8121 H   0  0  0  0  0
    5.4357   -3.8929   -0.6068 H   0  0  0  0  0
    4.3718   -6.2271   -2.2149 H   0  0  0  0  0
    5.6456   -6.3208   -1.0261 H   0  0  0  0  0
    4.5011   -7.4418   -4.3171 H   0  0  0  0  0
    5.5730   -9.2745   -5.5989 H   0  0  0  0  0
    8.8811   -9.2792   -2.8782 H   0  0  0  0  0
    7.8435   -7.4310   -1.5812 H   0  0  0  0  0
    1.8416   -2.2834   -0.4273 H   0  0  0  0  0
    3.8187   -0.7476    1.4815 H   0  0  0  0  0
    2.6097   -1.5797    3.1681 H   0  0  0  0  0
    1.2583    1.7160    4.1966 H   0  0  0  0  0
   -0.0430    2.0164    6.2617 H   0  0  0  0  0
   -0.6015    0.0991    7.6834 H   0  0  0  0  0
    1.5137   -2.5111    4.9819 H   0  0  0  0  0
   -2.1624   -1.2060    8.5925 H   0  0  0  0  0
   -3.1386   -2.6807    8.4168 H   0  0  0  0  0
   -2.6792   -1.7629    6.9581 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 20  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 19  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 49  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 15  2  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 56  1  0  0  0
 17 57  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 26 27  2  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 64  1  0  0  0
 30 34  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
UNII-PON9OFP69G

>  <PubChem CID>
10050884

>  <Formula>
C25H32FN7O2

>  <Molecular Weight>
481.576000

>  <IUPAC Name>
1-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C(CN1CCCC(C1)CC2=CC=C(C=C2)F)O)NC(=O)NC3=CC=CC(=C3)C4=NN=NN4C

>  <Isomeric SMILES>
C[C@H]([C@H](CN1CCC[C@H](C1)CC2=CC=C(C=C2)F)O)NC(=O)NC3=CC=CC(=C3)C4=NN=NN4C

>  <InChI Std. ID>
InChI=1S/C25H32FN7O2/c1-17(27-25(35)28-22-7-3-6-20(14-22)24-29-30-31-32(24)2)23(34)16-33-12-4-5-19(15-33)13-18-8-10-21(26)11-9-18/h3,6-11,14,17,19,23,34H,4-5,12-13,15-16H2,1-2H3,(H2,27,28,35)/t17-,19+,23+/m1/s1

>  <InChI Key>
JTVSGNGYUGCQJP-FHJLPGHOSA-N

