
 CHEMBL272507

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0704    4.3493    0.8960 C   0  0  0  0  0
    1.5007    4.1199    1.3600 C   0  0  0  0  0
    2.4981    4.3328    0.2226 C   0  0  0  0  0
    3.9354    4.0767    0.6820 C   0  0  0  0  0
    4.9178    4.2502   -0.4735 C   0  0  0  0  0
    6.2737    3.9135   -0.1123 N   0  0  0  0  0
    7.3970    4.6931   -0.0088 C   0  0  0  0  0
    8.4291    3.8831    0.1295 N   0  0  0  0  0
    7.9309    2.6076    0.1452 N   0  0  0  0  0
    6.6177    2.6129   -0.0118 N   0  0  0  0  0
    7.4965    6.1842   -0.0448 C   0  0  0  0  0
    6.4284    6.9711    0.0509 N   0  0  0  0  0
    6.9149    8.2355    0.1201 N   0  0  0  0  0
    8.2861    8.2729   -0.1563 C   0  0  0  0  0
    8.6937    6.9375   -0.1611 C   0  0  0  0  0
   10.0787    6.3939   -0.2462 C   0  0  0  0  0
    9.1338    9.4708   -0.2536 C   0  0  0  0  0
    9.1602   10.4425    0.7557 C   0  0  0  0  0
    9.9854   11.5661    0.6377 C   0  0  0  0  0
   10.8174   11.7067   -0.4708 C   0  0  0  0  0
   10.8209   10.7405   -1.4717 C   0  0  0  0  0
    9.9722    9.6344   -1.3672 C   0  0  0  0  0
   11.8500   13.0754   -0.5999 Cl  0  0  0  0  0
    6.0130    9.3044    0.3822 C   0  0  0  0  0
    5.0209    9.1925    1.3794 C   0  0  0  0  0
    4.1752   10.2743    1.6489 C   0  0  0  0  0
    4.3029   11.4585    0.9300 C   0  0  0  0  0
    5.2645   11.5740   -0.0704 C   0  0  0  0  0
    6.1150   10.5007   -0.3482 C   0  0  0  0  0
    3.2791   12.7920    1.2899 Cl  0  0  0  0  0
    4.8491    7.8299    2.4365 Cl  0  0  0  0  0
   -0.6261    4.2011    1.7270 H   0  0  0  0  0
   -0.1999    3.6498    0.0981 H   0  0  0  0  0
   -0.0616    5.3685    0.5188 H   0  0  0  0  0
    1.5906    3.0994    1.7490 H   0  0  0  0  0
    1.7263    4.8041    2.1854 H   0  0  0  0  0
    2.4116    5.3577   -0.1586 H   0  0  0  0  0
    2.2539    3.6583   -0.6077 H   0  0  0  0  0
    4.0108    3.0590    1.0865 H   0  0  0  0  0
    4.1965    4.7595    1.4991 H   0  0  0  0  0
    4.8837    5.2669   -0.8704 H   0  0  0  0  0
    4.6440    3.5868   -1.3042 H   0  0  0  0  0
   10.1361    5.5813   -0.9766 H   0  0  0  0  0
   10.3888    6.0094    0.7319 H   0  0  0  0  0
   10.8095    7.1474   -0.5486 H   0  0  0  0  0
    8.5413   10.3408    1.6445 H   0  0  0  0  0
    9.9825   12.3222    1.4210 H   0  0  0  0  0
   11.4806   10.8371   -2.3314 H   0  0  0  0  0
    9.9866    8.8881   -2.1617 H   0  0  0  0  0
    3.4308   10.2014    2.4394 H   0  0  0  0  0
    5.3576   12.4976   -0.6389 H   0  0  0  0  0
    6.8336   10.6118   -1.1579 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272507

>  <PubChem CID>
24810182

>  <Formula>
C22H21Cl3N6

>  <Molecular Weight>
475.802000

>  <IUPAC Name>
5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole

>  <XlogP>
6.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C(=NN=N1)C2=NN(C(=C2C)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CCCCCN1C(=NN=N1)C2=NN(C(=C2C)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H21Cl3N6/c1-3-4-5-12-30-22(26-28-29-30)20-14(2)21(15-6-8-16(23)9-7-15)31(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3

>  <InChI Key>
BDSMXKZHSJSCMW-UHFFFAOYSA-N

