
 CHEMBL287819

 71 76  0  0  0  0  0  0  0  0999 V2000
    4.7396   -1.3263    1.2354 C   0  0  0  0  0
    4.0174   -0.2571    2.0414 C   0  0  0  0  0
    4.5679    1.1531    1.8195 C   0  0  0  0  0
    4.3940    1.6568    0.3829 C   0  0  0  0  0
    4.9348    3.0477    0.2268 C   0  0  0  0  0
    6.1959    3.3149   -0.1305 C   0  0  0  0  0
    6.7733    4.5667   -0.2735 N   0  0  0  0  0
    5.9826    5.7146   -0.0399 C   0  0  0  0  0
    4.6147    5.5698    0.2835 C   0  0  0  0  0
    4.0375    4.2100    0.4504 C   0  0  0  0  0
    2.8612    4.0514    0.7652 O   0  0  0  0  0
    3.7654    6.6800    0.4403 C   0  0  0  0  0
    4.2700    7.9769    0.3198 C   0  0  0  0  0
    5.6377    8.1337    0.0764 C   0  0  0  0  0
    6.4702    7.0261   -0.1243 C   0  0  0  0  0
    3.3599    9.1821    0.3711 C   0  0  0  0  0
    2.7032    9.6228   -1.2752 S   0  0  0  0  0
    4.2202   10.1548   -2.0400 C   0  0  0  0  0
    4.8041    9.3759   -3.0334 C   0  0  0  0  0
    6.0403    9.7620   -3.5451 C   0  0  0  0  0
    6.6378   10.9236   -3.0715 C   0  0  0  0  0
    5.9727   11.6518   -2.0989 C   0  0  0  0  0
    4.7871   11.2862   -1.5624 N   0  0  0  0  0
    8.1763    4.6887   -0.7148 C   0  0  0  0  0
    8.3607    4.5306   -2.2163 C   0  0  0  0  0
    9.5775    4.0228   -2.6986 C   0  0  0  0  0
    9.8100    3.8937   -4.0713 C   0  0  0  0  0
    8.8390    4.2845   -5.0045 C   0  0  0  0  0
    7.6179    4.7806   -4.5247 C   0  0  0  0  0
    7.3890    4.9173   -3.1503 C   0  0  0  0  0
    9.0967    4.1632   -6.4472 C   0  0  0  0  0
    9.1114    2.8543   -6.9814 C   0  0  0  0  0
    9.2786    2.6149   -8.3456 C   0  0  0  0  0
    9.4229    3.6829   -9.2183 C   0  0  0  0  0
    9.4060    4.9876   -8.7256 C   0  0  0  0  0
    9.2625    5.2459   -7.3435 C   0  0  0  0  0
    9.3030    6.6097   -6.9370 N   0  0  0  0  0
    9.5261    7.1897   -5.7117 C   0  0  0  0  0
    9.4186    8.4955   -5.8100 N   0  0  0  0  0
    9.1730    8.7463   -7.1303 N   0  0  0  0  0
    9.1354    7.6214   -7.8287 N   0  0  0  0  0
    4.3813   -2.3198    1.5232 H   0  0  0  0  0
    5.8194   -1.2911    1.4116 H   0  0  0  0  0
    4.5596   -1.2098    0.1627 H   0  0  0  0  0
    4.1130   -0.5013    3.1063 H   0  0  0  0  0
    2.9476   -0.2813    1.8049 H   0  0  0  0  0
    5.6305    1.1711    2.0955 H   0  0  0  0  0
    4.0557    1.8351    2.5100 H   0  0  0  0  0
    3.3382    1.6188    0.0915 H   0  0  0  0  0
    4.9213    0.9926   -0.3123 H   0  0  0  0  0
    6.8831    2.4950   -0.3280 H   0  0  0  0  0
    2.7058    6.5229    0.6404 H   0  0  0  0  0
    6.0657    9.1326   -0.0082 H   0  0  0  0  0
    7.5039    7.2468   -0.3653 H   0  0  0  0  0
    3.8780   10.0392    0.8162 H   0  0  0  0  0
    2.5078    8.9672    1.0261 H   0  0  0  0  0
    4.3280    8.4642   -3.3780 H   0  0  0  0  0
    6.5359    9.1611   -4.3032 H   0  0  0  0  0
    7.5977   11.2531   -3.4548 H   0  0  0  0  0
    6.3932   12.5736   -1.7065 H   0  0  0  0  0
    8.7502    3.8946   -0.2155 H   0  0  0  0  0
    8.6592    5.6137   -0.3882 H   0  0  0  0  0
   10.3601    3.7191   -2.0052 H   0  0  0  0  0
   10.7636    3.4915   -4.4102 H   0  0  0  0  0
    6.8309    5.0721   -5.2192 H   0  0  0  0  0
    6.4324    5.3197   -2.8228 H   0  0  0  0  0
    8.9678    1.9979   -6.3219 H   0  0  0  0  0
    9.2826    1.5955   -8.7238 H   0  0  0  0  0
    9.5502    3.5049  -10.2837 H   0  0  0  0  0
    9.5346    5.7994   -9.4419 H   0  0  0  0  0
    9.7876    6.6567   -4.8142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
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  5  6  2  0  0  0
  5 10  1  0  0  0
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  7  8  1  0  0  0
  7 24  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
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 40 41  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL287819

>  <PubChem CID>
44283681

>  <Formula>
C33H30N6OS

>  <Molecular Weight>
558.704000

>  <IUPAC Name>
3-butyl-6-(pyridin-2-ylsulfanylmethyl)-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]quinolin-4-one

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=CN(C2=C(C1=O)C=C(C=C2)CSC3=CC=CC=N3)CC4=CC=C(C=C4)C5=CC=CC=C5N6C=NN=N6

>  <Isomeric SMILES>
CCCCC1=CN(C2=C(C1=O)C=C(C=C2)CSC3=CC=CC=N3)CC4=CC=C(C=C4)C5=CC=CC=C5N6C=NN=N6

>  <InChI Std. ID>
InChI=1S/C33H30N6OS/c1-2-3-8-27-21-38(30-17-14-25(19-29(30)33(27)40)22-41-32-11-6-7-18-34-32)20-24-12-15-26(16-13-24)28-9-4-5-10-31(28)39-23-35-36-37-39/h4-7,9-19,21,23H,2-3,8,20,22H2,1H3

>  <InChI Key>
ADNYNVFRYUHNOH-UHFFFAOYSA-N

