
 CHEMBL1915345

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.6717    0.0697    0.8100 C   0  0  0  0  0
    3.0973   -0.2410    0.7820 N   0  0  0  0  0
    3.3727   -1.6600    0.5342 C   0  0  0  0  0
    3.5573   -1.8289   -0.9693 C   0  0  0  0  0
    2.2701   -2.1602   -1.7189 C   0  0  0  0  0
    1.9982   -1.0464   -2.6040 N   0  0  0  0  0
    3.1194   -0.1341   -2.6656 C   0  0  0  0  0
    3.9961   -0.4482   -1.4607 C   0  0  0  0  0
    3.8041    0.4956   -0.2713 C   0  0  0  0  0
    0.7826   -0.9695   -3.2629 C   0  0  0  0  0
   -0.1135   -1.7777   -3.0113 O   0  0  0  0  0
    0.5406    0.0979   -4.2144 C   0  0  0  0  0
    1.3540    0.8577   -5.0381 C   0  0  0  0  0
    0.5421    1.7802   -5.7568 C   0  0  0  0  0
   -0.7774    1.5355   -5.3876 C   0  0  0  0  0
   -0.7528    0.4942   -4.4929 N   0  0  0  0  0
   -1.8579    2.2620   -5.9007 C   0  0  0  0  0
   -1.5721    3.2758   -6.8208 C   0  0  0  0  0
   -0.2596    3.5359   -7.2092 C   0  0  0  0  0
    0.8098    2.7975   -6.6926 C   0  0  0  0  0
    0.0547    4.7920   -8.3462 Cl  0  0  0  0  0
    1.5239    1.1249    1.0663 H   0  0  0  0  0
    1.1688   -0.5126    1.5898 H   0  0  0  0  0
    1.1634   -0.1170   -0.1392 H   0  0  0  0  0
    2.6202   -2.3331    0.9604 H   0  0  0  0  0
    4.3198   -1.9024    1.0334 H   0  0  0  0  0
    4.3159   -2.5923   -1.1765 H   0  0  0  0  0
    2.4099   -3.0500   -2.3441 H   0  0  0  0  0
    1.4137   -2.3508   -1.0638 H   0  0  0  0  0
    3.6678   -0.3602   -3.5866 H   0  0  0  0  0
    2.7858    0.9064   -2.6942 H   0  0  0  0  0
    5.0530   -0.4413   -1.7526 H   0  0  0  0  0
    4.7938    0.7585    0.1242 H   0  0  0  0  0
    3.3258    1.4454   -0.5367 H   0  0  0  0  0
    2.4268    0.7735   -5.1344 H   0  0  0  0  0
   -1.5657    0.0689   -4.0656 H   0  0  0  0  0
   -2.8796    2.0527   -5.6000 H   0  0  0  0  0
   -2.3893    3.8616   -7.2352 H   0  0  0  0  0
    1.8287    3.0064   -7.0021 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915345

>  <PubChem CID>
57400777

>  <Formula>
C16H18ClN3O

>  <Molecular Weight>
303.790000

>  <IUPAC Name>
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1H-indol-2-yl)methanone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CC2CN(CC2C1)C(=O)C3=CC4=C(N3)C=CC(=C4)Cl

>  <Isomeric SMILES>
CN1C[C@@H]2CN(C[C@@H]2C1)C(=O)C3=CC4=C(N3)C=CC(=C4)Cl

>  <InChI Std. ID>
InChI=1S/C16H18ClN3O/c1-19-6-11-8-20(9-12(11)7-19)16(21)15-5-10-4-13(17)2-3-14(10)18-15/h2-5,11-12,18H,6-9H2,1H3/t11-,12+

>  <InChI Key>
AFYTUNVHZHRXLZ-TXEJJXNPSA-N

