
 CHEMBL3352828

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.2048    0.8187    1.0733 C   0  0  0  0  0
    4.2813   -0.4081    1.1368 C   0  0  0  0  0
    4.7353   -1.5069    2.1312 C   0  0  0  0  0
    3.8138   -0.9019    3.1899 C   0  0  0  0  0
    3.1771   -0.1678    2.1151 N   0  0  0  0  0
    2.3424    0.9308    2.1248 C   0  0  0  0  0
    2.3198    1.7220    1.1825 O   0  0  0  0  0
    1.5520    1.2166    3.3281 C   0  0  0  0  0
    1.2784    2.5412    3.6567 C   0  0  0  0  0
    0.3667    2.7088    5.0852 S   0  0  0  0  0
    0.2877    1.0275    5.2804 C   0  0  0  0  0
    0.9008    0.3299    4.2595 C   0  0  0  0  0
    0.9682   -1.0228    4.1544 O   0  0  0  0  0
   -0.2760   -1.6988    4.3051 C   0  0  0  0  0
   -0.5069    0.4440    6.6937 Cl  0  0  0  0  0
    3.7670   -0.8950   -0.2952 C   0  0  0  0  0
    2.5997   -0.7198   -0.6781 O   0  0  0  0  0
    4.6726   -1.5514   -1.1504 N   0  0  0  0  0
    5.9916   -2.0207   -0.7575 C   0  0  0  0  0
    4.2060   -1.9516   -2.4807 C   0  0  0  0  0
    4.0231   -3.4458   -2.6227 C   0  0  0  0  0
    2.8362   -4.0585   -2.1956 C   0  0  0  0  0
    2.6664   -5.4394   -2.3252 C   0  0  0  0  0
    3.6874   -6.2152   -2.8703 C   0  0  0  0  0
    4.8758   -5.6229   -3.2908 C   0  0  0  0  0
    5.0420   -4.2418   -3.1700 C   0  0  0  0  0
    3.4824   -7.9169   -3.0241 Cl  0  0  0  0  0
    5.3938    1.2407    2.0675 H   0  0  0  0  0
    4.7740    1.6082    0.4495 H   0  0  0  0  0
    6.1795    0.5710    0.6456 H   0  0  0  0  0
    5.7966   -1.5104    2.3993 H   0  0  0  0  0
    4.4519   -2.5249    1.8365 H   0  0  0  0  0
    3.1997   -1.6517    3.6878 H   0  0  0  0  0
    4.3043   -0.2572    3.9234 H   0  0  0  0  0
    1.5963    3.4227    3.1152 H   0  0  0  0  0
   -0.2255   -2.6219    3.7202 H   0  0  0  0  0
   -1.1262   -1.1135    3.9375 H   0  0  0  0  0
   -0.4224   -1.9896    5.3492 H   0  0  0  0  0
    6.4191   -1.4341    0.0510 H   0  0  0  0  0
    6.6709   -1.9639   -1.6128 H   0  0  0  0  0
    5.9075   -3.0586   -0.4212 H   0  0  0  0  0
    4.9435   -1.5927   -3.2096 H   0  0  0  0  0
    3.2690   -1.4491   -2.7470 H   0  0  0  0  0
    2.0361   -3.4562   -1.7657 H   0  0  0  0  0
    1.7373   -5.9005   -2.0008 H   0  0  0  0  0
    5.6731   -6.2278   -3.7144 H   0  0  0  0  0
    5.9726   -3.7894   -3.5062 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  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
M  END

>  <Chemical Name>
CHEMBL3352828

>  <PubChem CID>
118719612

>  <Formula>
C19H20Cl2N2O3S

>  <Molecular Weight>
427.340000

>  <IUPAC Name>
1-(5-chloro-4-methoxythiophene-3-carbonyl)-N-[(4-chlorophenyl)methyl]-N,2-dimethylazetidine-2-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CCN1C(=O)C2=CSC(=C2OC)Cl)C(=O)N(C)CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)C2=CSC(=C2OC)Cl)C(=O)N(C)CC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H20Cl2N2O3S/c1-19(18(25)22(2)10-12-4-6-13(20)7-5-12)8-9-23(19)17(24)14-11-27-16(21)15(14)26-3/h4-7,11H,8-10H2,1-3H3

>  <InChI Key>
LZWCFMJRFJMIGO-UHFFFAOYSA-N

