
 CHEMBL389293

 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.2099    0.0342   -1.6668 C   0  0  0  0  0
    1.0687    0.0065   -0.8240 C   0  0  0  0  0
    1.9436   -1.2370   -1.1142 C   0  0  0  0  0
    2.5893   -1.2117   -2.4433 N   0  0  0  0  0
    3.3806    0.0375   -2.5746 C   0  0  0  0  0
    2.5723    1.3193   -2.2883 C   0  0  0  0  0
    1.8487    1.2467   -1.0136 N   0  0  0  0  0
    1.8871    2.3354   -0.1574 C   0  0  0  0  0
    2.5874    3.3262   -0.3523 O   0  0  0  0  0
    1.0536    2.2554    1.0696 C   0  0  0  0  0
    1.3930    2.9345    2.1758 C   0  0  0  0  0
    0.6286    2.7229    3.4131 C   0  0  0  0  0
   -0.6510    3.2894    3.6444 C   0  0  0  0  0
   -1.3460    2.8893    4.7956 C   0  0  0  0  0
   -0.7685    2.0114    5.7161 C   0  0  0  0  0
    0.5135    1.5146    5.5164 C   0  0  0  0  0
    1.2094    1.8659    4.3632 C   0  0  0  0  0
   -1.6520    1.5428    7.1173 Cl  0  0  0  0  0
   -1.1937    4.2174    2.7084 N   0  0  0  0  0
   -2.2883    4.9462    2.8044 C   0  0  0  0  0
   -3.6043    4.8849    3.1985 C   0  0  0  0  0
   -3.8182    6.3245    2.8953 C   0  0  0  0  0
   -4.6876    7.1518    2.9885 O   0  0  0  0  0
   -2.4377    6.3563    2.3630 C   0  0  0  0  0
   -1.7620    7.2187    1.8611 O   0  0  0  0  0
   -4.4677    4.0190    3.6744 N   0  0  0  0  0
    3.4811   -2.3748   -2.6299 C   0  0  0  0  0
    2.7825   -3.7144   -2.4983 C   0  0  0  0  0
    3.1397   -4.6015   -1.4678 C   0  0  0  0  0
    2.4805   -5.8232   -1.3268 C   0  0  0  0  0
    1.4671   -6.1607   -2.2152 C   0  0  0  0  0
    1.1004   -5.3006   -3.2436 C   0  0  0  0  0
    1.7578   -4.0776   -3.3869 C   0  0  0  0  0
    0.8312   -7.3312   -2.0746 F   0  0  0  0  0
   -0.7993    0.9310   -1.4464 H   0  0  0  0  0
   -0.8325   -0.8407   -1.4536 H   0  0  0  0  0
    0.0033    0.0376   -2.7407 H   0  0  0  0  0
    0.7696   -0.0876    0.2225 H   0  0  0  0  0
    1.3007   -2.1194   -1.0162 H   0  0  0  0  0
    2.7125   -1.3073   -0.3322 H   0  0  0  0  0
    4.2345    0.0123   -1.8841 H   0  0  0  0  0
    3.7845    0.1063   -3.5919 H   0  0  0  0  0
    3.2471    2.1814   -2.3079 H   0  0  0  0  0
    1.8289    1.4796   -3.0780 H   0  0  0  0  0
    0.1700    1.6335    1.0611 H   0  0  0  0  0
    2.2711    3.5733    2.2235 H   0  0  0  0  0
   -2.3348    3.2749    5.0125 H   0  0  0  0  0
    0.9698    0.8476    6.2427 H   0  0  0  0  0
    2.2047    1.4566    4.1995 H   0  0  0  0  0
   -0.4260    4.6045    2.1490 H   0  0  0  0  0
   -5.4464    4.2564    3.8468 H   0  0  0  0  0
   -4.2892    3.0178    3.7217 H   0  0  0  0  0
    4.3203   -2.3312   -1.9224 H   0  0  0  0  0
    3.9233   -2.3382   -3.6343 H   0  0  0  0  0
    3.9271   -4.3411   -0.7638 H   0  0  0  0  0
    2.7476   -6.5103   -0.5303 H   0  0  0  0  0
    0.3031   -5.5845   -3.9227 H   0  0  0  0  0
    1.4622   -3.3968   -4.1826 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 41  1  0  0  0
  5 42  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
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL389293

>  <PubChem CID>
44430758

>  <Formula>
C25H24ClFN4O3

>  <Molecular Weight>
482.940000

>  <IUPAC Name>
3-amino-4-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]anilino]cyclobut-3-ene-1,2-dione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CCN1C(=O)C=CC2=C(C=C(C=C2)Cl)NC3=C(C(=O)C3=O)N)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C(=O)/C=C/C2=C(C=C(C=C2)Cl)NC3=C(C(=O)C3=O)N)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H24ClFN4O3/c1-15-13-30(14-16-2-7-19(27)8-3-16)10-11-31(15)21(32)9-5-17-4-6-18(26)12-20(17)29-23-22(28)24(33)25(23)34/h2-9,12,15,29H,10-11,13-14,28H2,1H3/b9-5+/t15-/m1/s1

>  <InChI Key>
CDFCCOBGVDQLRB-FUVBFXSKSA-N

