
 CHEMBL3125475

 63 64  0  0  0  0  0  0  0  0999 V2000
    2.2884    0.2865   -0.6928 C   0  0  0  0  0
    3.5255   -0.3203   -1.3384 C   0  0  0  0  0
    4.7488   -0.4678   -0.4068 C   0  0  0  0  0
    5.0434    0.7049    0.4319 N   0  0  0  0  0
    5.2767    0.6427    1.8213 C   0  0  0  0  0
    5.4457    1.6517    2.5204 O   0  0  0  0  0
    5.3640   -0.6352    2.5784 C   0  0  0  0  0
    6.4610   -0.7823    3.4476 C   0  0  0  0  0
    6.5983   -1.9226    4.2396 C   0  0  0  0  0
    5.6542   -2.9444    4.1457 C   0  0  0  0  0
    4.5591   -2.8003    3.2929 C   0  0  0  0  0
    4.3796   -1.6251    2.5562 C   0  0  0  0  0
    3.6652   -3.9005    3.1029 C   0  0  0  0  0
    2.9938   -4.8685    2.8532 C   0  0  0  0  0
    2.2596   -6.0328    2.4766 C   0  0  0  0  0
    2.6758   -7.3052    2.8787 C   0  0  0  0  0
    1.9841   -8.4433    2.4832 C   0  0  0  0  0
    0.8640   -8.3012    1.6752 C   0  0  0  0  0
    0.4308   -7.0439    1.2598 C   0  0  0  0  0
    1.1284   -5.9052    1.6600 C   0  0  0  0  0
    0.1895   -9.3899    1.2847 F   0  0  0  0  0
    3.7663   -7.4503    3.6498 F   0  0  0  0  0
    5.3440    1.8616   -0.3170 C   0  0  0  0  0
    5.3994    1.8725   -1.5466 O   0  0  0  0  0
    5.5742    3.0017    0.3986 N   0  0  0  0  0
    5.8022    4.3127   -0.2033 C   0  0  0  0  0
    6.9477    4.3830   -1.2278 C   0  0  0  0  0
    8.5610    3.7378   -0.6380 S   0  0  0  0  0
    8.9961    5.0474    0.5546 C   0  0  0  0  0
   10.3759    4.8710    1.2159 C   0  0  0  0  0
   10.5081    3.5479    1.9736 C   0  0  0  0  0
   11.5291    5.0420    0.2243 C   0  0  0  0  0
    4.5424    4.9162   -0.8354 C   0  0  0  0  0
    4.4962    5.9840   -1.4356 O   0  0  0  0  0
    3.4062    4.2153   -0.6473 O   0  0  0  0  0
    1.9448   -0.3151    0.1524 H   0  0  0  0  0
    1.4772    0.3416   -1.4247 H   0  0  0  0  0
    2.4759    1.3075   -0.3416 H   0  0  0  0  0
    3.7840    0.2795   -2.2181 H   0  0  0  0  0
    3.2694   -1.3123   -1.7325 H   0  0  0  0  0
    5.6347   -0.6589   -1.0261 H   0  0  0  0  0
    4.6155   -1.3695    0.1787 H   0  0  0  0  0
    7.2099    0.0071    3.5225 H   0  0  0  0  0
    7.4431   -2.0214    4.9167 H   0  0  0  0  0
    5.7839   -3.8501    4.7344 H   0  0  0  0  0
    3.4806   -1.4997    1.9606 H   0  0  0  0  0
    2.3152   -9.4267    2.7967 H   0  0  0  0  0
   -0.4453   -6.9618    0.6235 H   0  0  0  0  0
    0.7975   -4.9239    1.3280 H   0  0  0  0  0
    5.5305    2.9272    1.4121 H   0  0  0  0  0
    6.0295    4.9686    0.6459 H   0  0  0  0  0
    7.1026    5.4177   -1.5552 H   0  0  0  0  0
    6.6934    3.8256   -2.1352 H   0  0  0  0  0
    8.2328    5.0657    1.3385 H   0  0  0  0  0
    8.9643    6.0110    0.0349 H   0  0  0  0  0
   10.4694    5.6768    1.9566 H   0  0  0  0  0
   10.5964    2.6930    1.2951 H   0  0  0  0  0
    9.6453    3.3817    2.6258 H   0  0  0  0  0
   11.4047    3.5587    2.6039 H   0  0  0  0  0
   11.5319    4.2616   -0.5426 H   0  0  0  0  0
   12.4921    4.9979    0.7449 H   0  0  0  0  0
   11.4676    6.0134   -0.2778 H   0  0  0  0  0
    2.7279    4.7168   -1.1442 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  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 23  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 46  1  0  0  0
 13 14  3  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 33  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3125475

>  <PubChem CID>
72715983

>  <Formula>
C26H28F2N2O4S

>  <Molecular Weight>
502.577000

>  <IUPAC Name>
(2R)-2-[[[3-[2-(2,4-difluorophenyl)ethynyl]benzoyl]-propylcarbamoyl]amino]-3-(2-methylpropylsulfanyl)propanoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(C(=O)C1=CC=CC(=C1)C#CC2=C(C=C(C=C2)F)F)C(=O)NC(CSCC(C)C)C(=O)O

>  <Isomeric SMILES>
CCCN(C(=O)C1=CC=CC(=C1)C#CC2=C(C=C(C=C2)F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1

>  <InChI Key>
KBNODIQMRDIBMX-QHCPKHFHSA-N

