
 CHEMBL105122

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.6587    1.3545   -3.2257 C   0  0  0  0  0
    2.8722    1.8406   -2.0224 C   0  0  0  0  0
    3.5574    2.9264   -1.3824 O   0  0  0  0  0
    4.5383    2.5740   -0.4978 C   0  0  0  0  0
    4.8349    1.4143   -0.2427 O   0  0  0  0  0
    5.1967    3.7311    0.1078 C   0  0  0  0  0
    4.5934    4.9681    0.3316 C   0  0  0  0  0
    5.5051    5.7721    0.9594 N   0  0  0  0  0
    6.6840    5.1024    1.1685 C   0  0  0  0  0
    6.5506    3.8212    0.6222 C   0  0  0  0  0
    7.6818    2.9492    0.6731 C   0  0  0  0  0
    8.8313    3.4009    1.3497 C   0  0  0  0  0
    8.9168    4.6796    1.8890 C   0  0  0  0  0
    7.8446    5.5597    1.7989 C   0  0  0  0  0
    9.9628    2.6394    1.4784 O   0  0  0  0  0
    9.7948    1.2472    1.1739 C   0  0  0  0  0
   11.2012    0.6656    1.1223 C   0  0  0  0  0
   11.8351    0.4248   -0.1110 C   0  0  0  0  0
   11.0850    0.6461   -1.4026 C   0  0  0  0  0
    9.7962    1.4659   -1.2252 C   0  0  0  0  0
    9.0490    0.9837   -0.0605 N   0  0  0  0  0
    7.7133    1.5678    0.0670 C   0  0  0  0  0
   13.1420   -0.0864   -0.1357 C   0  0  0  0  0
   13.8353   -0.3304    1.0538 C   0  0  0  0  0
   13.2052   -0.0879    2.2767 C   0  0  0  0  0
   11.9020    0.4130    2.3118 C   0  0  0  0  0
   15.4931   -0.9852    0.9784 S   0  0  0  0  0
   16.3803    0.3312    1.8529 C   0  0  0  0  0
    3.2199    5.4628    0.0409 C   0  0  0  0  0
    3.1071    0.5759   -3.7603 H   0  0  0  0  0
    4.6299    0.9484   -2.9253 H   0  0  0  0  0
    3.8596    2.1823   -3.9142 H   0  0  0  0  0
    2.6710    1.0271   -1.3161 H   0  0  0  0  0
    1.9019    2.2265   -2.3510 H   0  0  0  0  0
    5.3360    6.7246    1.2533 H   0  0  0  0  0
    9.8343    4.9963    2.3792 H   0  0  0  0  0
    7.9132    6.5605    2.2127 H   0  0  0  0  0
    9.2750    0.7658    2.0152 H   0  0  0  0  0
   10.8310   -0.3382   -1.8163 H   0  0  0  0  0
   11.7329    1.1563   -2.1251 H   0  0  0  0  0
   10.0431    2.5321   -1.1436 H   0  0  0  0  0
    9.1990    1.3509   -2.1381 H   0  0  0  0  0
    7.1226    0.9080    0.7142 H   0  0  0  0  0
    7.2297    1.5771   -0.9158 H   0  0  0  0  0
   13.6177   -0.2949   -1.0917 H   0  0  0  0  0
   13.7152   -0.2943    3.2137 H   0  0  0  0  0
   11.4313    0.6073    3.2732 H   0  0  0  0  0
   17.4512    0.1115    1.8355 H   0  0  0  0  0
   16.0605    0.3943    2.8962 H   0  0  0  0  0
   16.2156    1.2946    1.3624 H   0  0  0  0  0
    3.0348    6.4343    0.5108 H   0  0  0  0  0
    2.4702    4.7625    0.4222 H   0  0  0  0  0
    3.0759    5.5798   -1.0375 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  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL105122

>  <PubChem CID>
11143997

>  <Formula>
C23H24N2O3S

>  <Molecular Weight>
408.516000

>  <IUPAC Name>


>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)SC)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)SC)C

>  <InChI Std. ID>
InChI=1S/C23H24N2O3S/c1-4-27-23(26)20-13(2)24-18-7-8-19-17(21(18)20)12-25-10-9-14-11-15(29-3)5-6-16(14)22(25)28-19/h5-8,11,22,24H,4,9-10,12H2,1-3H3

>  <InChI Key>
BLBSVEUIBHKGSO-UHFFFAOYSA-N

