
 CHEMBL464509

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.9347   -0.1066   -2.9506 C   0  0  0  0  0
    3.1678    0.2809   -2.1449 C   0  0  0  0  0
    2.9592    1.5171   -1.2432 C   0  0  0  0  0
    1.9107    1.2635   -0.1668 C   0  0  0  0  0
    2.1725    0.4948    0.9798 C   0  0  0  0  0
    1.1716    0.2536    1.9242 C   0  0  0  0  0
   -0.1107    0.7597    1.7284 C   0  0  0  0  0
   -0.3912    1.5154    0.5956 C   0  0  0  0  0
    0.6101    1.7723   -0.3424 C   0  0  0  0  0
    4.2430    1.8380   -0.6321 N   0  0  0  0  0
    4.8255    3.0699   -0.6975 C   0  0  0  0  0
    4.2778    4.1340   -1.2895 N   0  0  0  0  0
    5.3738    5.3714   -1.0965 S   0  0  0  0  0
    6.5938    4.5820   -0.2878 N   0  0  0  0  0
    6.1707    3.3245   -0.1262 C   0  0  0  0  0
    6.8611    2.3113    0.4694 N   0  0  0  0  0
    8.1978    2.1690    0.9016 C   0  0  0  0  0
    9.1304    3.2058    0.9543 C   0  0  0  0  0
   10.4437    2.9617    1.3716 C   0  0  0  0  0
   10.8487    1.6690    1.7085 C   0  0  0  0  0
    9.9343    0.6111    1.6506 C   0  0  0  0  0
    8.6054    0.8800    1.3082 C   0  0  0  0  0
    7.6127   -0.0797    1.3555 O   0  0  0  0  0
   10.4106   -0.7370    2.0385 C   0  0  0  0  0
   11.0357   -0.8295    3.0929 O   0  0  0  0  0
   10.1075   -1.8477    1.2475 N   0  0  0  0  0
   10.4424   -3.1554    1.7890 C   0  0  0  0  0
    9.5374   -1.8251   -0.0970 C   0  0  0  0  0
    2.1852   -0.9028   -3.6591 H   0  0  0  0  0
    1.5512    0.7454   -3.5207 H   0  0  0  0  0
    1.1357   -0.4817   -2.3040 H   0  0  0  0  0
    3.9830    0.4912   -2.8500 H   0  0  0  0  0
    3.4921   -0.5831   -1.5507 H   0  0  0  0  0
    2.6204    2.3429   -1.8815 H   0  0  0  0  0
    3.1576    0.0738    1.1571 H   0  0  0  0  0
    1.3932   -0.3323    2.8124 H   0  0  0  0  0
   -0.8901    0.5655    2.4600 H   0  0  0  0  0
   -1.3931    1.9075    0.4360 H   0  0  0  0  0
    0.3692    2.3635   -1.2229 H   0  0  0  0  0
    4.6401    1.0954   -0.0791 H   0  0  0  0  0
    6.4287    1.3932    0.4961 H   0  0  0  0  0
    8.8519    4.2215    0.6884 H   0  0  0  0  0
   11.1515    3.7860    1.4308 H   0  0  0  0  0
   11.8735    1.4903    2.0280 H   0  0  0  0  0
    7.9543   -0.8294    1.8806 H   0  0  0  0  0
    9.7528   -3.3781    2.6085 H   0  0  0  0  0
   11.4654   -3.1472    2.1773 H   0  0  0  0  0
   10.3574   -3.9299    1.0218 H   0  0  0  0  0
    9.5416   -0.8252   -0.5328 H   0  0  0  0  0
    8.5131   -2.2077   -0.0452 H   0  0  0  0  0
   10.1264   -2.4786   -0.7479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
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 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL464509

>  <PubChem CID>
135814570

>  <Formula>
C20H23N5O2S

>  <Molecular Weight>
397.497000

>  <IUPAC Name>
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC2=NSN=C2NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC=CC=C1)NC2=NSN=C2NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C20H23N5O2S/c1-4-15(13-9-6-5-7-10-13)21-18-19(24-28-23-18)22-16-12-8-11-14(17(16)26)20(27)25(2)3/h5-12,15,26H,4H2,1-3H3,(H,21,23)(H,22,24)/t15-/m1/s1

>  <InChI Key>
BIKNKROBNQQGKU-OAHLLOKOSA-N

