
 CHEMBL3220943

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3642   -0.9655    3.4686 C   0  0  0  0  0
    3.6735   -0.6611    2.8014 C   0  0  0  0  0
    4.5426   -1.6913    2.4239 C   0  0  0  0  0
    5.7565   -1.3989    1.7959 C   0  0  0  0  0
    6.1145   -0.0673    1.5403 C   0  0  0  0  0
    5.2596    0.9649    1.9414 C   0  0  0  0  0
    4.0442    0.6686    2.5633 C   0  0  0  0  0
    7.3887    0.2907    0.8670 C   0  0  0  0  0
    7.9314    1.3776    0.9826 O   0  0  0  0  0
    7.7924   -0.7863    0.0916 O   0  0  0  0  0
    8.9537   -0.7872   -0.7130 C   0  0  0  0  0
    9.5197    0.3559   -1.2693 C   0  0  0  0  0
   10.6578    0.2340   -2.0689 C   0  0  0  0  0
   11.2145   -1.0240   -2.3179 C   0  0  0  0  0
   10.6304   -2.1715   -1.7733 C   0  0  0  0  0
    9.4911   -2.0501   -0.9731 C   0  0  0  0  0
   11.2168   -3.4893   -2.0054 C   0  0  0  0  0
   10.8727   -4.3473   -2.9718 C   0  0  0  0  0
    9.8583   -4.1537   -4.0507 C   0  0  0  0  0
    9.2318   -3.1492   -4.3264 O   0  0  0  0  0
    9.8387   -5.3708   -4.6865 N   0  0  0  0  0
    9.0138   -5.5648   -5.8717 C   0  0  0  0  0
    8.5403   -6.9913   -6.1139 C   0  0  0  0  0
    9.5816   -7.8613   -6.8205 C   0  0  0  0  0
   11.0203   -7.6806   -6.3507 C   0  0  0  0  0
   11.1520   -7.7620   -4.5584 S   0  0  0  0  0
   10.7896   -6.1362   -4.0945 C   0  0  0  0  0
   11.4187   -5.6038   -3.0932 N   0  0  0  0  0
    2.1731   -2.0432    3.5036 H   0  0  0  0  0
    1.5417   -0.5009    2.9152 H   0  0  0  0  0
    2.3678   -0.5874    4.4955 H   0  0  0  0  0
    4.2809   -2.7304    2.6136 H   0  0  0  0  0
    6.4139   -2.2191    1.5179 H   0  0  0  0  0
    5.5328    2.0029    1.7624 H   0  0  0  0  0
    3.3857    1.4826    2.8595 H   0  0  0  0  0
    9.0956    1.3408   -1.1016 H   0  0  0  0  0
   11.1107    1.1226   -2.5013 H   0  0  0  0  0
   12.1022   -1.0994   -2.9414 H   0  0  0  0  0
    9.0210   -2.9311   -0.5453 H   0  0  0  0  0
   11.9765   -3.7853   -1.2866 H   0  0  0  0  0
    9.5728   -5.1812   -6.7337 H   0  0  0  0  0
    8.1311   -4.9219   -5.7677 H   0  0  0  0  0
    8.2286   -7.4542   -5.1697 H   0  0  0  0  0
    7.6459   -6.9670   -6.7492 H   0  0  0  0  0
    9.2850   -8.9132   -6.7158 H   0  0  0  0  0
    9.5497   -7.6500   -7.8970 H   0  0  0  0  0
   11.4442   -6.7398   -6.7176 H   0  0  0  0  0
   11.6344   -8.4824   -6.7748 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 28  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 27  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220943

>  <PubChem CID>
90667465

>  <Formula>
C22H20N2O3S

>  <Molecular Weight>
392.473000

>  <IUPAC Name>
[3-[(Z)-(3-oxo-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]thiazepin-2-ylidene)methyl]phenyl] 4-methylbenzoate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)C=C3C(=O)N4CCCCSC4=N3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)/C=C\3/C(=O)N4CCCCSC4=N3

>  <InChI Std. ID>
InChI=1S/C22H20N2O3S/c1-15-7-9-17(10-8-15)21(26)27-18-6-4-5-16(13-18)14-19-20(25)24-11-2-3-12-28-22(24)23-19/h4-10,13-14H,2-3,11-12H2,1H3/b19-14-

>  <InChI Key>
OKBNPTSVHSNLFJ-RGEXLXHISA-N

