
 CHEMBL3769933

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.4913    0.0885    0.1401 C   0  0  0  0  0
    2.9492   -0.0902   -0.0788 C   0  0  0  0  0
    3.6984   -1.2453   -0.2023 C   0  0  0  0  0
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    5.0134   -0.7970   -0.4236 C   0  0  0  0  0
    5.1157    0.5275   -0.4288 N   0  0  0  0  0
    3.8512    0.9697   -0.1549 N   0  0  0  0  0
    3.6475    2.3390    0.0468 C   0  0  0  0  0
    2.5021    2.8857    0.3919 N   0  0  0  0  0
    2.6329    4.2542    0.5799 N   0  0  0  0  0
    3.8595    4.6851    0.3395 C   0  0  0  0  0
    4.9484    3.4254   -0.1068 S   0  0  0  0  0
    4.3316    6.0684    0.4999 C   0  0  0  0  0
    5.4115    6.5765   -0.2368 C   0  0  0  0  0
    5.8872    7.8705   -0.0084 C   0  0  0  0  0
    5.3005    8.6892    0.9646 C   0  0  0  0  0
    4.1853    8.2156    1.6576 C   0  0  0  0  0
    3.7083    6.9165    1.4278 C   0  0  0  0  0
    5.8572    9.9236    1.1487 O   0  0  0  0  0
    5.7758   10.5434    2.4372 C   0  0  0  0  0
    6.5375    9.7503    3.4997 C   0  0  0  0  0
    6.4198   11.9206    2.2782 C   0  0  0  0  0
    7.2445    8.4062   -0.9384 Cl  0  0  0  0  0
    4.7966   -3.3499    1.7204 C   0  0  0  0  0
    5.9088   -4.2527    2.2503 C   0  0  0  0  0
    6.0809   -4.0390    3.7327 C   0  0  0  0  0
    5.2477   -3.6333    4.5238 O   0  0  0  0  0
    7.3170   -4.3792    4.1528 O   0  0  0  0  0
    1.0735    0.8218   -0.5567 H   0  0  0  0  0
    1.2906    0.4138    1.1653 H   0  0  0  0  0
    0.9556   -0.8526   -0.0238 H   0  0  0  0  0
    2.5089   -2.8592    0.5715 H   0  0  0  0  0
    2.9951   -3.0301   -1.1086 H   0  0  0  0  0
    5.3838   -3.3940   -1.6373 H   0  0  0  0  0
    6.5189   -3.8568   -0.4105 H   0  0  0  0  0
    6.7689   -1.4794   -1.4274 H   0  0  0  0  0
    6.8233   -1.5813    0.3403 H   0  0  0  0  0
    5.9030    5.9707   -0.9945 H   0  0  0  0  0
    3.6666    8.8309    2.3858 H   0  0  0  0  0
    2.8495    6.5625    1.9986 H   0  0  0  0  0
    4.7309   10.6941    2.7292 H   0  0  0  0  0
    7.5596    9.5339    3.1698 H   0  0  0  0  0
    6.0603    8.7857    3.6976 H   0  0  0  0  0
    6.5812   10.2990    4.4459 H   0  0  0  0  0
    7.4628   11.8288    1.9526 H   0  0  0  0  0
    6.3944   12.4857    3.2148 H   0  0  0  0  0
    5.9014   12.4991    1.5058 H   0  0  0  0  0
    3.8771   -3.6061    2.2640 H   0  0  0  0  0
    5.0231   -2.3094    1.9849 H   0  0  0  0  0
    6.8626   -4.0073    1.7675 H   0  0  0  0  0
    5.6819   -5.3079    2.0762 H   0  0  0  0  0
    7.3015   -4.2012    5.1162 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
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 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
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 24 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3769933

>  <PubChem CID>
49848557

>  <Formula>
C21H24ClN5O3S

>  <Molecular Weight>
461.965000

>  <IUPAC Name>
3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C2CN(CCC2=NN1C3=NN=C(S3)C4=CC(=C(C=C4)OC(C)C)Cl)CCC(=O)O

>  <Isomeric SMILES>
CC1=C2CN(CCC2=NN1C3=NN=C(S3)C4=CC(=C(C=C4)OC(C)C)Cl)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)

>  <InChI Key>
BGAJNPLDJJBRHK-UHFFFAOYSA-N

