
 CHEMBL3359522

 54 57  0  0  0  0  0  0  0  0999 V2000
   10.2702    5.2268    5.8222 C   0  0  0  0  0
   11.1373    4.0140    5.4975 C   0  0  0  0  0
   11.9742    3.6137    6.7076 C   0  0  0  0  0
   10.2903    2.8948    5.1824 O   0  0  0  0  0
   10.0051    2.7687    3.8480 C   0  0  0  0  0
    8.6688    2.7696    3.4329 C   0  0  0  0  0
    8.3669    2.6213    2.0705 C   0  0  0  0  0
    9.3881    2.4334    1.1266 C   0  0  0  0  0
   10.7181    2.3936    1.5671 C   0  0  0  0  0
   11.0247    2.5501    2.9193 C   0  0  0  0  0
    9.0646    2.3041   -0.3450 C   0  0  0  0  0
    9.0632    3.5807   -0.9936 O   0  0  0  0  0
   10.2975    4.0675   -1.3373 C   0  0  0  0  0
   10.5414    5.4045   -1.0027 C   0  0  0  0  0
   11.7866    5.9893   -1.3187 C   0  0  0  0  0
   12.7420    5.1977   -1.9777 C   0  0  0  0  0
   12.4984    3.8716   -2.3517 C   0  0  0  0  0
   11.2505    3.3251   -2.0325 C   0  0  0  0  0
   13.8230    5.9979   -2.1455 N   0  0  0  0  0
   15.1299    5.8168   -2.7509 C   0  0  0  0  0
   15.8956    7.0375   -2.2189 C   0  0  0  0  0
   14.8100    8.1163   -1.9108 C   0  0  0  0  0
   13.6208    7.2569   -1.6582 C   0  0  0  0  0
   12.3570    7.2951   -1.1316 C   0  0  0  0  0
   11.5729    8.6162   -0.4100 Cl  0  0  0  0  0
   15.1897    9.0233   -0.7515 C   0  0  0  0  0
   16.3629    9.8799   -1.1266 C   0  0  0  0  0
   17.5387    9.5716   -1.0269 O   0  0  0  0  0
   16.0019   11.0577   -1.6669 O   0  0  0  0  0
    7.5993    2.9293    4.3742 C   0  0  0  0  0
    6.7069    3.0569    5.1086 N   0  0  0  0  0
    9.6817    5.5255    4.9483 H   0  0  0  0  0
   10.8826    6.0799    6.1303 H   0  0  0  0  0
    9.5566    4.9980    6.6212 H   0  0  0  0  0
   11.8207    4.2686    4.6787 H   0  0  0  0  0
   11.3359    3.3470    7.5572 H   0  0  0  0  0
   12.6453    4.4223    7.0127 H   0  0  0  0  0
   12.5770    2.7287    6.4764 H   0  0  0  0  0
    7.3284    2.6531    1.7423 H   0  0  0  0  0
   11.5292    2.2475    0.8562 H   0  0  0  0  0
   12.0616    2.4921    3.2387 H   0  0  0  0  0
    8.0518    1.8965   -0.4525 H   0  0  0  0  0
    9.7187    1.5700   -0.8283 H   0  0  0  0  0
    9.7776    5.9844   -0.4923 H   0  0  0  0  0
   13.2402    3.2872   -2.8864 H   0  0  0  0  0
   11.0376    2.3113   -2.3580 H   0  0  0  0  0
   15.5600    4.8680   -2.4220 H   0  0  0  0  0
   15.0002    5.8445   -3.8365 H   0  0  0  0  0
   16.4214    6.7528   -1.2974 H   0  0  0  0  0
   16.6483    7.3936   -2.9294 H   0  0  0  0  0
   14.6309    8.7080   -2.8183 H   0  0  0  0  0
   15.4473    8.4569    0.1515 H   0  0  0  0  0
   14.3615    9.6820   -0.4667 H   0  0  0  0  0
   16.8492   11.5054   -1.8737 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  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 54  1  0  0  0
 30 31  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3359522

>  <PubChem CID>
67250226

>  <Formula>
C24H23ClN2O4

>  <Molecular Weight>
438.908000

>  <IUPAC Name>
2-[(3R)-4-chloro-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)COC2=CC3=C(C=C2)N4CCC(C4=C3Cl)CC(=O)O)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)COC2=CC3=C(C=C2)N4CC[C@@H](C4=C3Cl)CC(=O)O)C#N

>  <InChI Std. ID>
InChI=1S/C24H23ClN2O4/c1-14(2)31-21-6-3-15(9-17(21)12-26)13-30-18-4-5-20-19(11-18)23(25)24-16(10-22(28)29)7-8-27(20)24/h3-6,9,11,14,16H,7-8,10,13H2,1-2H3,(H,28,29)/t16-/m1/s1

>  <InChI Key>
RWFBHHNEDFDSPE-MRXNPFEDSA-N

