
 CHEMBL550945

 52 54  0  0  0  0  0  0  0  0999 V2000
    7.8713    1.0427    3.2626 C   0  0  0  0  0
    6.7144    1.8079    2.6296 C   0  0  0  0  0
    6.6574    1.7983    1.0812 C   0  0  0  0  0
    6.1800    0.4883    0.4510 C   0  0  0  0  0
    5.3284    0.3328   -0.6344 C   0  0  0  0  0
    5.1201   -1.0301   -0.9966 C   0  0  0  0  0
    5.8362   -1.8863   -0.1955 C   0  0  0  0  0
    6.7766   -1.0445    0.9487 S   0  0  0  0  0
    5.7769    2.9317    0.7002 N   0  0  0  0  0
    6.1957    4.1506    0.4172 C   0  0  0  0  0
    5.6464    5.3962    0.1995 C   0  0  0  0  0
    6.9848    5.9932   -0.0553 C   0  0  0  0  0
    7.4962    7.0491   -0.3415 O   0  0  0  0  0
    7.5739    4.6748    0.2459 C   0  0  0  0  0
    8.7088    4.2875    0.3282 O   0  0  0  0  0
    4.4469    5.9397    0.2194 N   0  0  0  0  0
    4.0503    7.2587   -0.1266 C   0  0  0  0  0
    3.0521    7.8961    0.6345 C   0  0  0  0  0
    2.6650    9.2216    0.3684 C   0  0  0  0  0
    3.3388    9.9401   -0.6264 C   0  0  0  0  0
    4.3217    9.3226   -1.4083 C   0  0  0  0  0
    4.6590    7.9841   -1.1577 C   0  0  0  0  0
    4.9645   10.0629   -2.5448 C   0  0  0  0  0
    1.6107    9.8624    1.2001 C   0  0  0  0  0
    1.5603    9.5153    2.3826 O   0  0  0  0  0
    0.7247   10.7893    0.6492 N   0  0  0  0  0
    0.4249   10.9122   -0.7712 C   0  0  0  0  0
   -0.1624   11.5085    1.5487 C   0  0  0  0  0
    2.4926    7.1631    1.6611 O   0  0  0  0  0
    8.0777    1.4411    4.2620 H   0  0  0  0  0
    8.7882    1.1250    2.6716 H   0  0  0  0  0
    7.6297   -0.0139    3.4013 H   0  0  0  0  0
    6.8275    2.8497    2.9610 H   0  0  0  0  0
    5.7645    1.4594    3.0535 H   0  0  0  0  0
    7.6656    1.9727    0.6841 H   0  0  0  0  0
    4.8778    1.1679   -1.1578 H   0  0  0  0  0
    4.4861   -1.3638   -1.8087 H   0  0  0  0  0
    5.8708   -2.9665   -0.2413 H   0  0  0  0  0
    4.7930    2.7364    0.8746 H   0  0  0  0  0
    3.6900    5.4969    0.7466 H   0  0  0  0  0
    3.1120   10.9897   -0.7929 H   0  0  0  0  0
    5.4059    7.5079   -1.7881 H   0  0  0  0  0
    5.9903    9.7174   -2.7084 H   0  0  0  0  0
    5.0097   11.1372   -2.3382 H   0  0  0  0  0
    4.3873    9.9051   -3.4616 H   0  0  0  0  0
    0.7401   10.0273   -1.3278 H   0  0  0  0  0
    0.9296   11.8028   -1.1567 H   0  0  0  0  0
   -0.6544   11.0314   -0.9081 H   0  0  0  0  0
   -1.1250   10.9890    1.5773 H   0  0  0  0  0
   -0.3049   12.5276    1.1768 H   0  0  0  0  0
    0.2472   11.5564    2.5614 H   0  0  0  0  0
    2.0522    7.8073    2.2629 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  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
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL550945

>  <PubChem CID>
45272064

>  <Formula>
C21H23N3O4S

>  <Molecular Weight>
413.492000

>  <IUPAC Name>
3-[[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N,5-trimethylbenzamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=CS1)NC2=C(C(=O)C2=O)NC3=C(C(=CC(=C3)C)C(=O)N(C)C)O

>  <Isomeric SMILES>
CC[C@H](C1=CC=CS1)NC2=C(C(=O)C2=O)NC3=C(C(=CC(=C3)C)C(=O)N(C)C)O

>  <InChI Std. ID>
InChI=1S/C21H23N3O4S/c1-5-13(15-7-6-8-29-15)22-16-17(20(27)19(16)26)23-14-10-11(2)9-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1

>  <InChI Key>
FUPGNVXSBWHKCE-CYBMUJFWSA-N

