
 CHEMBL1091959

 68 72  0  0  0  0  0  0  0  0999 V2000
    4.4506    1.7692    7.0575 C   0  0  0  0  0
    5.7448    2.1149    6.6697 C   0  0  0  0  0
    6.3235    1.5139    5.5497 C   0  0  0  0  0
    5.6039    0.5674    4.8074 C   0  0  0  0  0
    4.3079    0.2141    5.2108 C   0  0  0  0  0
    3.7351    0.8161    6.3338 C   0  0  0  0  0
    6.2381    0.0038    3.5848 C   0  0  0  0  0
    7.4494   -0.1179    3.4958 O   0  0  0  0  0
    5.3443   -0.3966    2.5837 N   0  0  0  0  0
    5.7706   -0.7684    1.0252 S   0  0  0  0  0
    4.5035   -1.0808    0.3909 O   0  0  0  0  0
    6.6046    0.2873    0.5015 O   0  0  0  0  0
    6.6996   -2.2927    1.1780 C   0  0  0  0  0
    6.9723   -2.8551   -0.2107 C   0  0  0  0  0
    7.6608   -4.2002   -0.1653 C   0  0  0  0  0
    9.0602   -4.3111   -0.1160 C   0  0  0  0  0
    9.6435   -5.5817   -0.1003 C   0  0  0  0  0
    8.8633   -6.7458   -0.1973 C   0  0  0  0  0
    7.4716   -6.6290   -0.2146 C   0  0  0  0  0
    6.8766   -5.3672   -0.1885 C   0  0  0  0  0
    9.5382   -8.0900   -0.3355 C   0  0  0  0  0
   10.3857   -8.1307   -1.5250 N   0  0  0  0  0
    9.9806   -8.0043   -2.8269 C   0  0  0  0  0
   11.1247   -8.0250   -3.5881 C   0  0  0  0  0
   12.1678   -8.1855   -2.6586 C   0  0  0  0  0
   11.7255   -8.2540   -1.4001 N   0  0  0  0  0
    9.7697   -3.1371   -0.1203 O   0  0  0  0  0
   11.1939   -3.2453   -0.2147 C   0  0  0  0  0
   11.8102   -1.8890   -0.5598 C   0  0  0  0  0
   11.6797   -0.8140    0.4920 C   0  0  0  0  0
   11.2270    0.4605    0.1176 C   0  0  0  0  0
   11.1561    1.5144    1.0421 C   0  0  0  0  0
   10.7129    2.7899    0.6590 C   0  0  0  0  0
   10.6572    3.8328    1.5838 C   0  0  0  0  0
   11.0393    3.6116    2.9036 C   0  0  0  0  0
   11.4783    2.3470    3.3005 C   0  0  0  0  0
   11.5449    1.2882    2.3796 C   0  0  0  0  0
   11.9948    0.0124    2.7532 C   0  0  0  0  0
   12.0704   -1.0245    1.8181 C   0  0  0  0  0
    4.0002    2.2409    7.9280 H   0  0  0  0  0
    6.3022    2.8568    7.2371 H   0  0  0  0  0
    7.3310    1.7973    5.2481 H   0  0  0  0  0
    3.7365   -0.5448    4.6843 H   0  0  0  0  0
    2.7305    0.5407    6.6471 H   0  0  0  0  0
    4.3552   -0.1842    2.6499 H   0  0  0  0  0
    6.0910   -2.9850    1.7694 H   0  0  0  0  0
    7.6291   -2.0786    1.7117 H   0  0  0  0  0
    7.5642   -2.1471   -0.8038 H   0  0  0  0  0
    6.0313   -2.9632   -0.7666 H   0  0  0  0  0
   10.7230   -5.7039   -0.0580 H   0  0  0  0  0
    6.8391   -7.5120   -0.2739 H   0  0  0  0  0
    5.7908   -5.2961   -0.2210 H   0  0  0  0  0
    8.8136   -8.9049   -0.4401 H   0  0  0  0  0
   10.1611   -8.2938    0.5428 H   0  0  0  0  0
    8.9390   -7.8818   -3.0892 H   0  0  0  0  0
   11.1964   -7.9290   -4.6619 H   0  0  0  0  0
   13.2319   -8.2502   -2.8465 H   0  0  0  0  0
   11.4644   -3.9212   -1.0360 H   0  0  0  0  0
   11.5954   -3.6384    0.7258 H   0  0  0  0  0
   11.3541   -1.5379   -1.4941 H   0  0  0  0  0
   12.8804   -2.0248   -0.7610 H   0  0  0  0  0
   10.9275    0.6385   -0.9137 H   0  0  0  0  0
   10.4043    2.9771   -0.3670 H   0  0  0  0  0
   10.3119    4.8143    1.2712 H   0  0  0  0  0
   10.9943    4.4223    3.6251 H   0  0  0  0  0
   11.7706    2.1912    4.3359 H   0  0  0  0  0
   12.2979   -0.1825    3.7791 H   0  0  0  0  0
   12.4452   -1.9915    2.1423 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
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 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 19 51  1  0  0  0
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 21 22  1  0  0  0
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 21 54  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
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 27 28  1  0  0  0
 28 29  1  0  0  0
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 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 39  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1091959

>  <PubChem CID>
23017213

>  <Formula>
C31H29N3O4S

>  <Molecular Weight>
539.650000

>  <IUPAC Name>
N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NS(=O)(=O)CCC2=C(C=C(C=C2)CN3C=CC=N3)OCCC4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NS(=O)(=O)CCC2=C(C=C(C=C2)CN3C=CC=N3)OCCC4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C31H29N3O4S/c35-31(28-8-2-1-3-9-28)33-39(36,37)20-16-27-14-12-25(23-34-18-6-17-32-34)22-30(27)38-19-15-24-11-13-26-7-4-5-10-29(26)21-24/h1-14,17-18,21-22H,15-16,19-20,23H2,(H,33,35)

>  <InChI Key>
IANPCLXDOBSQNH-UHFFFAOYSA-N

