
 CHEMBL391238

 65 67  0  0  0  0  0  0  0  0999 V2000
    0.7431    0.4291   -0.4784 C   0  0  0  0  0
    2.2710    0.3126   -0.4697 C   0  0  0  0  0
    2.7480   -1.0360   -1.0785 C   0  0  0  0  0
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    3.4327    2.5097   -0.4349 C   0  0  0  0  0
    3.4806    2.4927    0.7967 O   0  0  0  0  0
    3.9798    3.6986   -1.2393 C   0  0  0  0  0
    4.5723    4.7043   -0.4198 O   0  0  0  0  0
    5.1830    5.7333   -1.1039 C   0  0  0  0  0
    6.2673    6.3650   -0.4571 C   0  0  0  0  0
    6.9220    7.4259   -1.0903 C   0  0  0  0  0
    6.5090    7.8528   -2.3516 C   0  0  0  0  0
    5.4365    7.2355   -2.9887 C   0  0  0  0  0
    4.7684    6.1823   -2.3647 C   0  0  0  0  0
    7.3184    9.1579   -3.1271 Cl  0  0  0  0  0
    6.6383    5.8767    0.8176 N   0  0  0  0  0
    7.7772    6.1830    1.5262 C   0  0  0  0  0
    8.6944    6.8958    1.1437 O   0  0  0  0  0
    7.8040    5.5432    2.7435 N   0  0  0  0  0
    8.9231    5.6763    3.6669 C   0  0  0  0  0
    9.8796    4.4728    3.5962 C   0  0  0  0  0
   10.5819    4.3685    2.3190 N   0  0  0  0  0
    4.9066    0.0560   -3.0007 C   0  0  0  0  0
    3.1063   -2.4242   -3.0336 C   0  0  0  0  0
    2.8538   -2.6797   -4.5081 C   0  0  0  0  0
    3.8713   -2.4835   -5.4580 C   0  0  0  0  0
    3.6388   -2.7250   -6.8127 C   0  0  0  0  0
    2.3935   -3.1817   -7.2217 C   0  0  0  0  0
    1.3732   -3.3919   -6.3024 C   0  0  0  0  0
    1.5987   -3.1319   -4.9480 C   0  0  0  0  0
    2.1756   -3.4267   -8.5205 F   0  0  0  0  0
    0.4251    1.3869   -0.0526 H   0  0  0  0  0
    0.2916   -0.3716    0.1168 H   0  0  0  0  0
    0.3304    0.3640   -1.4903 H   0  0  0  0  0
    2.5868    0.3246    0.5802 H   0  0  0  0  0
    2.1449   -1.8430   -0.6429 H   0  0  0  0  0
    3.7827   -1.2135   -0.7576 H   0  0  0  0  0
    3.1646    0.0469   -4.2520 H   0  0  0  0  0
    3.3263    2.2249   -3.1101 H   0  0  0  0  0
    1.7511    1.4891   -2.9148 H   0  0  0  0  0
    3.1237    4.1164   -1.7794 H   0  0  0  0  0
    4.7437    3.3138   -1.9253 H   0  0  0  0  0
    7.7495    7.9453   -0.6166 H   0  0  0  0  0
    5.1107    7.5797   -3.9684 H   0  0  0  0  0
    3.9194    5.7491   -2.8810 H   0  0  0  0  0
    6.0491    5.1327    1.1692 H   0  0  0  0  0
    6.9769    5.0610    3.0595 H   0  0  0  0  0
    8.4951    5.7415    4.6727 H   0  0  0  0  0
    9.4643    6.6092    3.4724 H   0  0  0  0  0
    9.3093    3.5521    3.7629 H   0  0  0  0  0
   10.6243    4.5527    4.3946 H   0  0  0  0  0
    9.9503    4.6343    1.5608 H   0  0  0  0  0
   10.8695    3.4078    2.1511 H   0  0  0  0  0
    5.2053    0.1553   -1.9525 H   0  0  0  0  0
    5.3416    0.9018   -3.5453 H   0  0  0  0  0
    5.3769   -0.8473   -3.3937 H   0  0  0  0  0
    2.5515   -3.1995   -2.4862 H   0  0  0  0  0
    4.1606   -2.6146   -2.7978 H   0  0  0  0  0
    4.8560   -2.1429   -5.1510 H   0  0  0  0  0
    4.4215   -2.5659   -7.5473 H   0  0  0  0  0
    0.4108   -3.7581   -6.6453 H   0  0  0  0  0
    0.7945   -3.2944   -4.2335 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 38  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 27  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL391238

>  <PubChem CID>
12112109

>  <Formula>
C24H31ClFN5O3

>  <Molecular Weight>
491.992000

>  <IUPAC Name>
1-(2-aminoethyl)-3-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(C(CN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)NCCN)C)CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
C[C@@H]1CN([C@H](CN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)NCCN)C)CC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C24H31ClFN5O3/c1-16-13-31(17(2)12-30(16)14-18-3-6-20(26)7-4-18)23(32)15-34-22-8-5-19(25)11-21(22)29-24(33)28-10-9-27/h3-8,11,16-17H,9-10,12-15,27H2,1-2H3,(H2,28,29,33)/t16-,17+/m0/s1

>  <InChI Key>
CSQYMOVFKFPVDB-DLBZAZTESA-N

