
 SCHEMBL3308583

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.4387    3.2438    0.6248 C   0  0  0  0  0
    3.2005    1.9144   -0.0408 C   0  0  0  0  0
    2.4069    1.8578   -1.1974 C   0  0  0  0  0
    2.1237    0.6378   -1.8023 C   0  0  0  0  0
    2.5972   -0.5394   -1.2305 C   0  0  0  0  0
    3.3940   -0.5027   -0.0704 C   0  0  0  0  0
    3.7483    0.7294    0.4980 C   0  0  0  0  0
    4.5659    0.9204    1.5794 O   0  0  0  0  0
    5.8052    0.1988    1.6531 C   0  0  0  0  0
    6.6638    0.3154    0.3922 C   0  0  0  0  0
    6.5702    0.7975    2.8349 C   0  0  0  0  0
    3.6555   -1.8054    0.5865 C   0  0  0  0  0
    3.4405   -1.9670    1.7803 O   0  0  0  0  0
    4.0877   -2.8160   -0.2500 N   0  0  0  0  0
    4.2881   -4.1931    0.2508 C   0  0  0  0  0
    3.0460   -4.7130    1.0344 C   0  0  0  0  0
    2.8300   -6.0921    0.4923 C   0  0  0  0  0
    3.6388   -6.3447   -0.6127 C   0  0  0  0  0
    4.4866   -5.1603   -0.9563 C   0  0  0  0  0
    3.5720   -7.5582   -1.2814 C   0  0  0  0  0
    2.6704   -8.5277   -0.8222 C   0  0  0  0  0
    1.8481   -8.2631    0.2882 C   0  0  0  0  0
    1.9247   -7.0362    0.9513 C   0  0  0  0  0
    2.5785   -9.7912   -1.4925 C   0  0  0  0  0
    2.5047  -10.8122   -2.0411 N   0  0  0  0  0
    5.5582   -4.2959    1.1202 C   0  0  0  0  0
    5.8766   -5.2297    1.8411 O   0  0  0  0  0
    6.4447   -3.2912    0.9223 O   0  0  0  0  0
    4.4994    3.5079    0.5860 H   0  0  0  0  0
    3.1080    3.2057    1.6686 H   0  0  0  0  0
    2.8717    4.0437    0.1363 H   0  0  0  0  0
    1.9883    2.7684   -1.6216 H   0  0  0  0  0
    1.4927    0.6014   -2.6870 H   0  0  0  0  0
    2.2908   -1.4896   -1.6625 H   0  0  0  0  0
    5.6218   -0.8493    1.8950 H   0  0  0  0  0
    6.7877    1.3616    0.0933 H   0  0  0  0  0
    6.2076   -0.2078   -0.4535 H   0  0  0  0  0
    7.6545   -0.1241    0.5509 H   0  0  0  0  0
    6.8331    1.8438    2.6415 H   0  0  0  0  0
    7.4902    0.2394    3.0359 H   0  0  0  0  0
    5.9520    0.7890    3.7389 H   0  0  0  0  0
    4.5501   -2.5430   -1.1083 H   0  0  0  0  0
    2.1489   -4.1195    0.8224 H   0  0  0  0  0
    3.2141   -4.7409    2.1160 H   0  0  0  0  0
    4.1206   -4.7221   -1.8922 H   0  0  0  0  0
    5.5326   -5.4576   -1.0897 H   0  0  0  0  0
    4.2042   -7.7496   -2.1446 H   0  0  0  0  0
    1.1413   -9.0131    0.6393 H   0  0  0  0  0
    1.2854   -6.8280    1.8048 H   0  0  0  0  0
    7.1776   -3.5202    1.5328 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 25  3  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3308583

>  <PubChem CID>
59314103

>  <Formula>
C22H22N2O4

>  <Molecular Weight>
378.428000

>  <IUPAC Name>
5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1OC(C)C)C(=O)NC2(CC3=C(C2)C=C(C=C3)C#N)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1OC(C)C)C(=O)NC2(CC3=C(C2)C=C(C=C3)C#N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H22N2O4/c1-13(2)28-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)10-16-8-7-15(12-23)9-17(16)11-22/h4-9,13H,10-11H2,1-3H3,(H,24,25)(H,26,27)

>  <InChI Key>
SCTROFAFVZDPGV-UHFFFAOYSA-N

