
 CHEMBL3217791

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.4071   -1.9403    3.5950 C   0  0  0  0  0
    1.5732   -2.1966    2.6577 C   0  0  0  0  0
    2.1059   -0.9874    2.0746 N   0  0  0  0  0
    2.9429   -0.9841    0.9958 C   0  0  0  0  0
    3.3214   -1.9159    0.3108 O   0  0  0  0  0
    3.3433    0.4500    0.8931 C   0  0  0  0  0
    4.1707    0.8968   -0.0621 C   0  0  0  0  0
    4.6627    2.2763   -0.2144 C   0  0  0  0  0
    3.9023    3.3994    0.1332 C   0  0  0  0  0
    4.4243    4.6842   -0.0349 C   0  0  0  0  0
    5.7077    4.8760   -0.5371 C   0  0  0  0  0
    6.4595    3.7666   -0.9178 C   0  0  0  0  0
    5.9383    2.4772   -0.7640 C   0  0  0  0  0
    3.6193    5.7455    0.4179 O   0  0  0  0  0
    3.4845    6.8734   -0.3716 C   0  0  0  0  0
    4.0059    7.0927   -1.4539 O   0  0  0  0  0
    2.5180    7.8083    0.2673 C   0  0  0  0  0
    2.1499    7.7117    1.6174 C   0  0  0  0  0
    1.2221    8.6095    2.1572 C   0  0  0  0  0
    0.6633    9.6015    1.3519 C   0  0  0  0  0
    1.0287    9.7113    0.0117 C   0  0  0  0  0
    1.9582    8.8186   -0.5291 C   0  0  0  0  0
   -0.4853   10.6960    2.0162 Cl  0  0  0  0  0
    2.7688    1.1591    1.9229 N   0  0  0  0  0
    2.0850    0.2711    2.5707 C   0  0  0  0  0
    1.1524    0.6796    3.9643 S   0  0  0  0  0
    0.8019   -0.9438    4.6704 C   0  0  0  0  0
   -0.4622   -1.5751    3.0338 H   0  0  0  0  0
    0.1087   -2.8847    4.0644 H   0  0  0  0  0
    1.2753   -2.8748    1.8501 H   0  0  0  0  0
    2.3952   -2.6846    3.1957 H   0  0  0  0  0
    4.5571    0.1831   -0.7871 H   0  0  0  0  0
    2.9020    3.2896    0.5429 H   0  0  0  0  0
    6.1259    5.8723   -0.6427 H   0  0  0  0  0
    7.4564    3.9034   -1.3290 H   0  0  0  0  0
    6.5506    1.6283   -1.0618 H   0  0  0  0  0
    2.5751    6.9466    2.2633 H   0  0  0  0  0
    0.9388    8.5277    3.2038 H   0  0  0  0  0
    0.5945   10.4838   -0.6179 H   0  0  0  0  0
    2.2376    8.9078   -1.5779 H   0  0  0  0  0
    1.6833   -1.2917    5.2198 H   0  0  0  0  0
   -0.0124   -0.8319    5.3932 H   0  0  0  0  0
  1 27  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3 25  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 24  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3217791

>  <PubChem CID>
90667659

>  <Formula>
C20H15ClN2O3S

>  <Molecular Weight>
398.861000

>  <IUPAC Name>
[3-[(Z)-(3-oxo-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-ylidene)methyl]phenyl] 4-chlorobenzoate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2C(=O)C(=CC3=CC(=CC=C3)OC(=O)C4=CC=C(C=C4)Cl)N=C2SC1

>  <Isomeric SMILES>
C1CN2C(=O)/C(=C/C3=CC(=CC=C3)OC(=O)C4=CC=C(C=C4)Cl)/N=C2SC1

>  <InChI Std. ID>
InChI=1S/C20H15ClN2O3S/c21-15-7-5-14(6-8-15)19(25)26-16-4-1-3-13(11-16)12-17-18(24)23-9-2-10-27-20(23)22-17/h1,3-8,11-12H,2,9-10H2/b17-12-

>  <InChI Key>
OJQWPKHJTWYDHA-ATVHPVEESA-N

