
 CHEMBL382177

 68 72  0  0  0  0  0  0  0  0999 V2000
    4.1889    1.4845    3.2435 C   0  0  0  0  0
    3.9253    1.4302    1.8060 N   0  0  0  0  0
    4.8598    2.2959    1.0593 C   0  0  0  0  0
    6.2813    1.7124    0.8797 C   0  0  0  0  0
    6.3170    0.3634    0.2750 N   0  0  0  0  0
    5.4313   -0.5125    1.0800 C   0  0  0  0  0
    3.9992    0.0426    1.3022 C   0  0  0  0  0
    5.9071    0.3379   -1.1420 C   0  0  0  0  0
    6.8294    1.1318   -2.0731 C   0  0  0  0  0
    6.2906    1.1241   -3.5055 C   0  0  0  0  0
    7.0944    1.9872   -4.3867 N   0  0  0  0  0
    6.5868    3.3106   -4.8266 C   0  0  0  0  0
    5.2574    3.8417   -4.2319 C   0  0  0  0  0
    5.6525    4.6676   -3.0021 C   0  0  0  0  0
    6.9576    5.3135   -3.4160 C   0  0  0  0  0
    7.5453    4.4472   -4.5076 C   0  0  0  0  0
    8.2648    4.5791   -3.1956 C   0  0  0  0  0
    6.9654    6.8215   -3.5471 C   0  0  0  0  0
    7.6084    7.6322   -2.5981 C   0  0  0  0  0
    7.5962    9.0197   -2.7158 C   0  0  0  0  0
    6.9388    9.6445   -3.7662 C   0  0  0  0  0
    6.2848    8.8672   -4.7161 C   0  0  0  0  0
    6.3026    7.4726   -4.6056 C   0  0  0  0  0
    8.2273    9.7634   -1.7976 F   0  0  0  0  0
    8.1453    1.3281   -5.0465 C   0  0  0  0  0
    8.2630    0.1041   -5.0251 O   0  0  0  0  0
    9.0639    2.1604   -5.6484 N   0  0  0  0  0
   10.1520    1.6954   -6.4179 C   0  0  0  0  0
   11.3607    2.3959   -6.3471 C   0  0  0  0  0
   12.4715    1.9373   -7.0598 C   0  0  0  0  0
   12.3642    0.8091   -7.8688 C   0  0  0  0  0
   11.1558    0.1308   -7.9767 C   0  0  0  0  0
   10.0498    0.5732   -7.2473 C   0  0  0  0  0
   13.4219    0.3557   -8.5583 F   0  0  0  0  0
   13.9708    2.7702   -6.9091 Cl  0  0  0  0  0
    3.4437    0.8945    3.7885 H   0  0  0  0  0
    4.0945    2.5132    3.6094 H   0  0  0  0  0
    5.1826    1.1149    3.5154 H   0  0  0  0  0
    4.9289    3.2806    1.5387 H   0  0  0  0  0
    4.4251    2.4914    0.0710 H   0  0  0  0  0
    6.8998    2.4180    0.3170 H   0  0  0  0  0
    6.7688    1.6538    1.8619 H   0  0  0  0  0
    5.3705   -1.5083    0.6234 H   0  0  0  0  0
    5.9072   -0.6711    2.0564 H   0  0  0  0  0
    3.4544    0.0065    0.3505 H   0  0  0  0  0
    3.4487   -0.6324    1.9696 H   0  0  0  0  0
    4.8794    0.6958   -1.2684 H   0  0  0  0  0
    5.9179   -0.7045   -1.4870 H   0  0  0  0  0
    7.8434    0.7140   -2.0483 H   0  0  0  0  0
    6.9074    2.1667   -1.7405 H   0  0  0  0  0
    5.2398    1.4063   -3.5294 H   0  0  0  0  0
    6.3021    0.0927   -3.8780 H   0  0  0  0  0
    6.4678    3.2356   -5.9151 H   0  0  0  0  0
    4.4810    3.1072   -4.0206 H   0  0  0  0  0
    4.8163    4.5316   -4.9657 H   0  0  0  0  0
    4.8731    5.3983   -2.7603 H   0  0  0  0  0
    5.7931    4.0334   -2.1222 H   0  0  0  0  0
    7.9434    4.9343   -5.3892 H   0  0  0  0  0
    9.1904    5.1466   -3.1909 H   0  0  0  0  0
    8.2846    3.7419   -2.5103 H   0  0  0  0  0
    8.1275    7.1856   -1.7547 H   0  0  0  0  0
    6.9382   10.7273   -3.8345 H   0  0  0  0  0
    5.7591    9.3415   -5.5409 H   0  0  0  0  0
    5.7807    6.8826   -5.3566 H   0  0  0  0  0
    9.2278    3.0050   -5.1242 H   0  0  0  0  0
   11.4586    3.2692   -5.7088 H   0  0  0  0  0
   11.0810   -0.7423   -8.6167 H   0  0  0  0  0
    9.1113    0.0318   -7.3391 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  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  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  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 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 25  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
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 14 57  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 22 23  2  0  0  0
 22 63  1  0  0  0
 23 64  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382177

>  <PubChem CID>
11518999

>  <Formula>
C27H33ClF2N4O

>  <Molecular Weight>
503.035000

>  <IUPAC Name>
3-(3-chloro-4-fluorophenyl)-1-[(1S,4R,5S)-1-(3-fluorophenyl)-4-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)CCCN(C2CCC3(C2C3)C4=CC(=CC=C4)F)C(=O)NC5=CC(=C(C=C5)F)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)CCCN([C@@H]2CC[C@]3([C@@H]2C3)C4=CC(=CC=C4)F)C(=O)NC5=CC(=C(C=C5)F)Cl

>  <InChI Std. ID>
InChI=1S/C27H33ClF2N4O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(30)23(28)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(29)16-19/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1

>  <InChI Key>
QJCAUKKFSSKTHR-AVPJRLCVSA-N

