
 CHEMBL375288

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.7990    2.5287   -1.8574 C   0  0  0  0  0
    1.9776    1.6081   -1.5262 C   0  0  0  0  0
    2.2268    0.6378   -2.6761 C   0  0  0  0  0
    3.0791    0.9259   -3.7516 C   0  0  0  0  0
    3.3093   -0.0228   -4.7572 C   0  0  0  0  0
    2.6970   -1.2852   -4.7130 C   0  0  0  0  0
    1.7984   -1.5470   -3.6691 C   0  0  0  0  0
    1.5666   -0.6013   -2.6679 C   0  0  0  0  0
    3.0282   -2.3434   -5.6839 C   0  0  0  0  0
    4.3215   -2.9046   -5.8038 C   0  0  0  0  0
    4.5826   -3.9095   -6.7513 C   0  0  0  0  0
    3.5597   -4.3901   -7.5680 C   0  0  0  0  0
    2.2802   -3.8563   -7.4504 C   0  0  0  0  0
    2.0145   -2.8439   -6.5258 C   0  0  0  0  0
    1.0143   -4.4502   -8.4534 Cl  0  0  0  0  0
    5.4744   -2.4697   -4.9780 C   0  0  0  0  0
    6.5868   -2.2684   -5.4386 O   0  0  0  0  0
    5.1153   -2.4006   -3.6759 O   0  0  0  0  0
    6.0942   -1.7995   -2.8290 C   0  0  0  0  0
    3.1717    2.4179   -1.2596 N   0  0  0  0  0
    3.4720    2.7179    0.0775 C   0  0  0  0  0
    2.9651    1.8990    1.0324 N   0  0  0  0  0
    3.3935    2.0066    2.3058 C   0  0  0  0  0
    4.3488    2.9062    2.7094 C   0  0  0  0  0
    4.8681    3.7532    1.7418 C   0  0  0  0  0
    4.4276    3.7044    0.4045 C   0  0  0  0  0
    5.0090    4.6500   -0.4969 N   0  0  0  0  0
    4.4498    5.1479   -1.6563 C   0  0  0  0  0
    3.3181    4.8865   -2.0590 O   0  0  0  0  0
    5.3429    6.0921   -2.4249 C   0  0  0  0  0
    5.8006    5.4367   -3.6486 C   0  0  0  0  0
    6.1930    4.9307   -4.6136 N   0  0  0  0  0
    6.0647    4.9064    2.2442 Cl  0  0  0  0  0
    0.6026    3.2203   -1.0307 H   0  0  0  0  0
   -0.1142    1.9536   -2.0428 H   0  0  0  0  0
    0.9985    3.1315   -2.7515 H   0  0  0  0  0
    1.7037    0.9962   -0.6590 H   0  0  0  0  0
    3.5998    1.8799   -3.8015 H   0  0  0  0  0
    4.0051    0.2240   -5.5574 H   0  0  0  0  0
    1.3023   -2.5131   -3.6014 H   0  0  0  0  0
    0.8851   -0.8524   -1.8577 H   0  0  0  0  0
    5.5852   -4.3240   -6.8447 H   0  0  0  0  0
    3.7679   -5.1760   -8.2896 H   0  0  0  0  0
    1.0080   -2.4334   -6.4605 H   0  0  0  0  0
    6.4489   -0.8524   -3.2497 H   0  0  0  0  0
    6.9279   -2.4887   -2.6697 H   0  0  0  0  0
    5.6227   -1.5867   -1.8654 H   0  0  0  0  0
    3.1067    3.2931   -1.7838 H   0  0  0  0  0
    2.9395    1.3112    3.0063 H   0  0  0  0  0
    4.6720    2.9455    3.7427 H   0  0  0  0  0
    5.8033    5.1493   -0.1068 H   0  0  0  0  0
    6.1948    6.4087   -1.8155 H   0  0  0  0  0
    4.7628    6.9923   -2.6555 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 20  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 44  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 33  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL375288

>  <PubChem CID>
11167607

>  <Formula>
C24H20Cl2N4O3

>  <Molecular Weight>
483.349000

>  <IUPAC Name>
methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]pyridin-2-yl]amino]ethyl]phenyl]benzoate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)C(=O)OC)NC3=NC=CC(=C3NC(=O)CC#N)Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)C(=O)OC)NC3=NC=CC(=C3NC(=O)CC#N)Cl

>  <InChI Std. ID>
InChI=1S/C24H20Cl2N4O3/c1-14(29-23-22(20(26)10-12-28-23)30-21(31)9-11-27)15-3-5-16(6-4-15)19-13-17(25)7-8-18(19)24(32)33-2/h3-8,10,12-14H,9H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1

>  <InChI Key>
AFGWMUJUAMFDHR-CQSZACIVSA-N

