
 CHEMBL3964813

 75 80  0  0  0  0  0  0  0  0999 V2000
    0.3337    0.2797   -0.6995 C   0  0  0  0  0
    1.8562    0.5402   -0.7723 C   0  0  0  0  0
    2.5903   -0.7731   -0.4561 C   0  0  0  0  0
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    2.1887    1.6369    0.2924 C   0  0  0  0  0
    3.6035    1.9187    0.6140 N   0  0  0  0  0
    4.3549    2.6209   -0.4297 C   0  0  0  0  0
    3.9074    4.0687   -0.6397 C   0  0  0  0  0
    3.9474    4.8850    0.6708 C   0  0  0  0  0
    3.2503    4.1114    1.8068 C   0  0  0  0  0
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    5.4121    5.2149    1.0841 C   0  0  0  0  0
    5.8221    6.4418    0.3489 N   0  0  0  0  0
    4.5771    7.1300    0.1905 C   0  0  0  0  0
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    0.0338    5.3196    0.4479 N   0  0  0  0  0
    5.4108    9.2551   -0.6060 O   0  0  0  0  0
    7.0832    6.9209    0.8050 C   0  0  0  0  0
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    8.3665    8.4626    2.2078 C   0  0  0  0  0
    9.5186    7.7122    2.0100 C   0  0  0  0  0
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    8.3913    5.0905   -0.3084 N   0  0  0  0  0
    7.6376    4.7790   -1.3960 C   0  0  0  0  0
    7.4036    3.5949   -1.6467 O   0  0  0  0  0
    7.1403    5.7480   -2.1997 N   0  0  0  0  0
    7.7848    6.8609   -2.6791 C   0  0  0  0  0
    7.1816    7.7104   -3.4747 N   0  0  0  0  0
    8.0637    8.7085   -3.8523 C   0  0  0  0  0
    9.3586    8.5807   -3.3469 C   0  0  0  0  0
    9.4442    7.1439   -2.4129 S   0  0  0  0  0
   10.3673    9.5175   -3.6214 C   0  0  0  0  0
   10.0416   10.6010   -4.4391 C   0  0  0  0  0
    8.7642   10.7482   -4.9706 C   0  0  0  0  0
    7.7677    9.8076   -4.6831 C   0  0  0  0  0
   11.2503   11.7743   -4.7963 Cl  0  0  0  0  0
   -0.2312    1.1907   -0.9288 H   0  0  0  0  0
    0.0340   -0.0591    0.2985 H   0  0  0  0  0
    0.0258   -0.4926   -1.4136 H   0  0  0  0  0
    2.3501   -1.1291    0.5518 H   0  0  0  0  0
    3.6770   -0.6512   -0.5196 H   0  0  0  0  0
    2.3076   -1.5614   -1.1635 H   0  0  0  0  0
    1.9090    2.0143   -2.3907 H   0  0  0  0  0
    1.6101    0.3633   -2.9394 H   0  0  0  0  0
    3.2260    0.8208   -2.4710 H   0  0  0  0  0
    1.7191    1.2928    1.2253 H   0  0  0  0  0
    1.6566    2.5579    0.0259 H   0  0  0  0  0
    4.3319    2.0884   -1.3783 H   0  0  0  0  0
    5.4152    2.5976   -0.1530 H   0  0  0  0  0
    4.5421    4.5280   -1.4069 H   0  0  0  0  0
    2.8941    4.0805   -1.0602 H   0  0  0  0  0
    3.4188    4.6046    2.7726 H   0  0  0  0  0
    2.1664    4.1007    1.6747 H   0  0  0  0  0
    4.7822    2.6340    2.2012 H   0  0  0  0  0
    3.1879    2.1313    2.6836 H   0  0  0  0  0
    6.0889    4.3769    0.8992 H   0  0  0  0  0
    5.4575    5.4207    2.1655 H   0  0  0  0  0
    2.9540   10.0036   -0.6116 H   0  0  0  0  0
    0.9920    8.5670   -0.1816 H   0  0  0  0  0
    6.1633    8.6616   -0.7908 H   0  0  0  0  0
    6.2669    8.6325    1.8662 H   0  0  0  0  0
    8.3961    9.3535    2.8308 H   0  0  0  0  0
   10.4552    8.0185    2.4694 H   0  0  0  0  0
   10.3905    6.0141    1.0435 H   0  0  0  0  0
    9.0159    4.3479   -0.0213 H   0  0  0  0  0
    6.3407    5.4887   -2.7577 H   0  0  0  0  0
   11.3650    9.3988   -3.2108 H   0  0  0  0  0
    8.5293   11.5949   -5.6110 H   0  0  0  0  0
    6.7677    9.9173   -5.0918 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3964813

>  <PubChem CID>
118130691

>  <Formula>
C32H33ClN6O2S

>  <Molecular Weight>
601.166000

>  <IUPAC Name>
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[4-cyano-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)C#N)O)C4=CC=CC=C4NC(=O)NC5=NC6=C(S5)C=C(C=C6)Cl

>  <Isomeric SMILES>
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)C#N)O)C4=CC=CC=C4NC(=O)NC5=NC6=C(S5)C=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C32H33ClN6O2S/c1-31(2,3)18-38-14-12-32(13-15-38)19-39(28-25(40)11-8-20(17-34)27(28)32)24-7-5-4-6-22(24)35-29(41)37-30-36-23-10-9-21(33)16-26(23)42-30/h4-11,16,40H,12-15,18-19H2,1-3H3,(H2,35,36,37,41)

>  <InChI Key>
BCHAEGWYWNMUIW-UHFFFAOYSA-N

