
 CHEMBL92821

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.6296    0.3202    2.9095 C   0  0  0  0  0
    2.9999    0.6288    1.4667 C   0  0  0  0  0
    3.8643    1.8834    1.3800 C   0  0  0  0  0
    4.2418    2.2242   -0.0659 C   0  0  0  0  0
    5.0412    3.4863   -0.1224 C   0  0  0  0  0
    4.3959    4.6478   -0.0455 N   0  0  0  0  0
    5.3574    5.6029   -0.1072 N   0  0  0  0  0
    6.6250    5.0449    0.0273 C   0  0  0  0  0
    6.4498    3.6620   -0.1196 C   0  0  0  0  0
    7.4863    2.5785   -0.0752 C   0  0  0  0  0
    7.8361    2.2379   -1.5044 C   0  0  0  0  0
    8.6626    3.0755   -2.2627 C   0  0  0  0  0
    8.9618    2.7749   -3.5938 C   0  0  0  0  0
    8.4640    1.6162   -4.2093 C   0  0  0  0  0
    7.6853    0.7487   -3.4290 C   0  0  0  0  0
    7.3655    1.0600   -2.1007 C   0  0  0  0  0
    8.7732    1.3381   -5.6285 C   0  0  0  0  0
   10.1348    1.2831   -6.0092 C   0  0  0  0  0
   10.5250    1.0527   -7.3295 C   0  0  0  0  0
    9.5616    0.8580   -8.3079 C   0  0  0  0  0
    8.2115    0.8919   -7.9615 C   0  0  0  0  0
    7.7958    1.1361   -6.6340 C   0  0  0  0  0
    6.3570    1.1865   -6.3809 C   0  0  0  0  0
    5.4528    0.4427   -7.0502 N   0  0  0  0  0
    4.3222    0.8608   -6.4656 N   0  0  0  0  0
    4.4573    1.7900   -5.5177 N   0  0  0  0  0
    5.7612    2.0214   -5.4639 N   0  0  0  0  0
    7.8507    5.7278    0.3718 C   0  0  0  0  0
    8.9796    5.2661    0.2467 O   0  0  0  0  0
    7.5849    6.9165    0.9761 O   0  0  0  0  0
    8.7139    7.6607    1.4541 C   0  0  0  0  0
    8.8285    7.4527    2.9504 C   0  0  0  0  0
    4.9229    6.9577   -0.1738 C   0  0  0  0  0
    3.7486    7.2897    0.5351 C   0  0  0  0  0
    3.2846    8.6043    0.5781 C   0  0  0  0  0
    3.9726    9.6005   -0.1046 C   0  0  0  0  0
    5.1035    9.2736   -0.8567 C   0  0  0  0  0
    5.5756    7.9529   -0.9104 C   0  0  0  0  0
    6.8577    7.6401   -2.0291 Cl  0  0  0  0  0
    2.0106   -0.5806    2.9594 H   0  0  0  0  0
    2.0646    1.1460    3.3543 H   0  0  0  0  0
    3.5251    0.1527    3.5167 H   0  0  0  0  0
    2.0834    0.7660    0.8813 H   0  0  0  0  0
    3.5369   -0.2254    1.0392 H   0  0  0  0  0
    4.7763    1.7447    1.9750 H   0  0  0  0  0
    3.3239    2.7265    1.8303 H   0  0  0  0  0
    3.3327    2.3419   -0.6698 H   0  0  0  0  0
    4.8021    1.3956   -0.5095 H   0  0  0  0  0
    7.0948    1.6971    0.4467 H   0  0  0  0  0
    8.3830    2.8773    0.4756 H   0  0  0  0  0
    9.0794    3.9813   -1.8310 H   0  0  0  0  0
    9.5823    3.4710   -4.1548 H   0  0  0  0  0
    7.2968   -0.1727   -3.8576 H   0  0  0  0  0
    6.7384    0.3706   -1.5410 H   0  0  0  0  0
   10.9122    1.4223   -5.2583 H   0  0  0  0  0
   11.5805    1.0273   -7.5879 H   0  0  0  0  0
    9.8549    0.6825   -9.3395 H   0  0  0  0  0
    7.4694    0.7407   -8.7446 H   0  0  0  0  0
    3.4109    0.4962   -6.7273 H   0  0  0  0  0
    8.5258    8.7167    1.2349 H   0  0  0  0  0
    9.6443    7.3866    0.9446 H   0  0  0  0  0
    7.9130    7.7851    3.4515 H   0  0  0  0  0
    9.6762    8.0085    3.3594 H   0  0  0  0  0
    8.9515    6.3906    3.1862 H   0  0  0  0  0
    3.2001    6.5263    1.0870 H   0  0  0  0  0
    2.3890    8.8443    1.1465 H   0  0  0  0  0
    3.6145   10.6267   -0.0735 H   0  0  0  0  0
    5.6014   10.0572   -1.4236 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 37 38  2  0  0  0
 37 68  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92821

>  <PubChem CID>
9958963

>  <Formula>
C30H29ClN6O2

>  <Molecular Weight>
541.052000

>  <IUPAC Name>
ethyl 5-butyl-2-(2-chlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylate

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN(C(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
CCCCC1=NN(C(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C30H29ClN6O2/c1-3-5-13-26-24(28(30(38)39-4-2)37(34-26)27-14-9-8-12-25(27)31)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)29-32-35-36-33-29/h6-12,14-18H,3-5,13,19H2,1-2H3,(H,32,33,35,36)

>  <InChI Key>
BGVVQFKZMVLQSY-UHFFFAOYSA-N

