
 CHEMBL245500

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.3125   -1.0002    2.6170 C   0  0  0  0  0
    4.4994    0.0535    1.8722 C   0  0  0  0  0
    4.7913    0.0978    0.3526 C   0  0  0  0  0
    4.0869   -1.0440   -0.3818 C   0  0  0  0  0
    2.7981   -1.1499   -0.9038 C   0  0  0  0  0
    2.5733   -2.4481   -1.4782 C   0  0  0  0  0
    3.6689   -3.2711   -1.3949 C   0  0  0  0  0
    4.9897   -2.4918   -0.6627 S   0  0  0  0  0
    1.7416   -0.0937   -0.9033 C   0  0  0  0  0
    4.4462    1.4426   -0.1503 N   0  0  0  0  0
    5.2627    2.4804   -0.0983 C   0  0  0  0  0
    5.1968    3.8370   -0.3221 C   0  0  0  0  0
    6.6125    4.0166    0.0908 C   0  0  0  0  0
    7.4365    4.8782    0.2834 O   0  0  0  0  0
    6.6921    2.5558    0.2876 C   0  0  0  0  0
    7.5703    1.8287    0.6797 O   0  0  0  0  0
    4.2544    4.6823   -0.6930 N   0  0  0  0  0
    4.2277    6.0965   -0.8075 C   0  0  0  0  0
    5.3648    6.9001   -0.8698 C   0  0  0  0  0
    5.2655    8.2934   -0.8239 C   0  0  0  0  0
    4.0178    8.9126   -0.7577 C   0  0  0  0  0
    2.8500    8.1478   -0.8156 C   0  0  0  0  0
    2.9701    6.7420   -0.7950 C   0  0  0  0  0
    1.8660    5.9108   -0.7335 O   0  0  0  0  0
    1.4944    8.7688   -0.8020 C   0  0  0  0  0
    0.6040    8.1025   -0.2641 O   0  0  0  0  0
    1.2363   10.0128   -1.3829 N   0  0  0  0  0
   -0.0927   10.5813   -1.2117 C   0  0  0  0  0
    2.0927   10.7183   -2.3272 C   0  0  0  0  0
    5.1580   -0.8991    3.6964 H   0  0  0  0  0
    6.3834   -0.8819    2.4213 H   0  0  0  0  0
    5.0165   -2.0144    2.3376 H   0  0  0  0  0
    4.7431    1.0228    2.3260 H   0  0  0  0  0
    3.4313   -0.1125    2.0587 H   0  0  0  0  0
    5.8696   -0.0416    0.2009 H   0  0  0  0  0
    1.6413   -2.7608   -1.9347 H   0  0  0  0  0
    3.7583   -4.2907   -1.7439 H   0  0  0  0  0
    0.7824   -0.4922   -1.2505 H   0  0  0  0  0
    2.0177    0.7203   -1.5814 H   0  0  0  0  0
    1.5901    0.3082    0.1028 H   0  0  0  0  0
    3.4486    1.5898   -0.2524 H   0  0  0  0  0
    3.2926    4.3469   -0.8125 H   0  0  0  0  0
    6.3561    6.4728   -0.9529 H   0  0  0  0  0
    6.1737    8.8926   -0.8266 H   0  0  0  0  0
    3.9805    9.9926   -0.6576 H   0  0  0  0  0
    1.0941    6.4791   -0.5024 H   0  0  0  0  0
   -0.6296   10.1258   -0.3756 H   0  0  0  0  0
   -0.6620   10.4134   -2.1315 H   0  0  0  0  0
   -0.0030   11.6560   -1.0280 H   0  0  0  0  0
    2.8793   10.0815   -2.7321 H   0  0  0  0  0
    2.5273   11.5832   -1.8163 H   0  0  0  0  0
    1.4886   11.0722   -3.1685 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 10  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  9  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
  9 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL245500

>  <PubChem CID>
44440859

>  <Formula>
C21H23N3O4S

>  <Molecular Weight>
413.492000

>  <IUPAC Name>
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(3-methylthiophen-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=C(C=CS1)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=C(C=CS1)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

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

>  <InChI Key>
HKRHEFYVMVBQCG-CYBMUJFWSA-N

