
 CHEMBL3932713

 72 77  0  0  0  0  0  0  0  0999 V2000
    2.5153    0.0028   -2.6839 C   0  0  0  0  0
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    3.6471    2.2614   -0.9065 N   0  0  0  0  0
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    7.4000    9.2989   -4.2800 S   0  0  0  0  0
    9.0424    9.9613   -6.4461 C   0  0  0  0  0
   10.2123    9.6547   -7.1416 C   0  0  0  0  0
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    9.2605   10.6855   -9.0856 C   0  0  0  0  0
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    0.6482   -0.5454   -0.7346 H   0  0  0  0  0
   -0.1957   -0.2380   -2.2555 H   0  0  0  0  0
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    5.6781    4.0322   -1.6249 H   0  0  0  0  0
    4.6231    5.2938   -2.2289 H   0  0  0  0  0
    4.3136    4.0824    1.9241 H   0  0  0  0  0
    2.8527    4.0624    1.0017 H   0  0  0  0  0
    5.3411    2.4444    0.3111 H   0  0  0  0  0
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    6.7369    4.7735    0.1371 H   0  0  0  0  0
    5.9413    5.3794    1.5912 H   0  0  0  0  0
    2.8861   10.1570    0.0367 H   0  0  0  0  0
    1.1438    8.4280   -0.1779 H   0  0  0  0  0
    6.2440    9.4354    0.4819 H   0  0  0  0  0
    7.5414    6.4644    2.4204 H   0  0  0  0  0
    9.6988    7.4097    3.0385 H   0  0  0  0  0
   10.8710    8.9661    1.5030 H   0  0  0  0  0
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    9.3133   10.9896  -10.1245 H   0  0  0  0  0
    7.2892   11.4903   -8.7510 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3932713

>  <PubChem CID>
73051866

>  <Formula>
C30H33ClN6OS

>  <Molecular Weight>
561.145000

>  <IUPAC Name>
4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)Cl)O)C4=CC=CC=C4NC5=NN=C(S5)C6=CC=CC=N6

>  <Isomeric SMILES>
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)Cl)O)C4=CC=CC=C4NC5=NN=C(S5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C30H33ClN6OS/c1-29(2,3)18-36-16-13-30(14-17-36)19-37(26-24(38)12-11-20(31)25(26)30)23-10-5-4-8-21(23)33-28-35-34-27(39-28)22-9-6-7-15-32-22/h4-12,15,38H,13-14,16-19H2,1-3H3,(H,33,35)

>  <InChI Key>
BQOPHFYPEXBTLA-UHFFFAOYSA-N

