
 SCHEMBL3306152

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.1936    0.4245   -2.5134 C   0  0  0  0  0
    3.2789   -0.6324   -3.1118 C   0  0  0  0  0
    2.9866   -1.7224   -2.0815 C   0  0  0  0  0
    2.5870   -1.1900   -0.7212 C   0  0  0  0  0
    1.9925   -2.0337    0.2437 C   0  0  0  0  0
    1.6302   -1.5264    1.5030 C   0  0  0  0  0
    1.8516   -0.1880    1.8130 C   0  0  0  0  0
    2.4559    0.6468    0.8777 C   0  0  0  0  0
    2.8447    0.1570   -0.3800 C   0  0  0  0  0
    3.4949    1.1179   -1.3486 C   0  0  0  0  0
    1.7923   -3.4918   -0.0046 C   0  0  0  0  0
    2.6319   -4.1589   -0.5952 O   0  0  0  0  0
    0.6087   -4.0177    0.4723 N   0  0  0  0  0
    0.2686   -5.4521    0.3024 C   0  0  0  0  0
    1.3318   -6.3907    0.9465 C   0  0  0  0  0
    0.8185   -6.5283    2.3526 C   0  0  0  0  0
   -0.5310   -6.1781    2.4281 C   0  0  0  0  0
   -1.0468   -5.7661    1.0828 C   0  0  0  0  0
   -1.2277   -6.2714    3.6216 C   0  0  0  0  0
   -0.5377   -6.7081    4.7613 C   0  0  0  0  0
    0.8257   -7.0532    4.6821 C   0  0  0  0  0
    1.5105   -6.9698    3.4679 C   0  0  0  0  0
   -1.2263   -6.8085    6.0172 C   0  0  0  0  0
   -1.7885   -6.8867    7.0299 N   0  0  0  0  0
    0.0085   -5.8144   -1.1678 C   0  0  0  0  0
   -0.0808   -6.9424   -1.6305 O   0  0  0  0  0
   -0.2808   -4.7531   -1.9553 O   0  0  0  0  0
    4.4685    1.1648   -3.2729 H   0  0  0  0  0
    5.1241   -0.0444   -2.1689 H   0  0  0  0  0
    3.7441   -1.0792   -3.9976 H   0  0  0  0  0
    2.3416   -0.1661   -3.4412 H   0  0  0  0  0
    3.8860   -2.3382   -1.9581 H   0  0  0  0  0
    2.1887   -2.3569   -2.4851 H   0  0  0  0  0
    1.2053   -2.1777    2.2633 H   0  0  0  0  0
    1.5746    0.2002    2.7898 H   0  0  0  0  0
    2.6373    1.6885    1.1369 H   0  0  0  0  0
    2.7173    1.7873   -1.7374 H   0  0  0  0  0
    4.2300    1.7365   -0.8193 H   0  0  0  0  0
   -0.1456   -3.3665    0.6461 H   0  0  0  0  0
    2.3438   -5.9798    0.9514 H   0  0  0  0  0
    1.3543   -7.3798    0.4761 H   0  0  0  0  0
   -1.7061   -4.8951    1.1568 H   0  0  0  0  0
   -1.6041   -6.6014    0.6428 H   0  0  0  0  0
   -2.2829   -6.0164    3.6709 H   0  0  0  0  0
    1.3563   -7.3910    5.5706 H   0  0  0  0  0
    2.5594   -7.2435    3.4050 H   0  0  0  0  0
   -0.4029   -5.1470   -2.8444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 24  3  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3306152

>  <PubChem CID>
59314263

>  <Formula>
C22H20N2O3

>  <Molecular Weight>
360.413000

>  <IUPAC Name>
5-cyano-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC2=C(C=CC=C2C1)C(=O)NC3(CC4=C(C3)C=C(C=C4)C#N)C(=O)O

>  <Isomeric SMILES>
C1CCC2=C(C=CC=C2C1)C(=O)NC3(CC4=C(C3)C=C(C=C4)C#N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H20N2O3/c23-13-14-8-9-16-11-22(21(26)27,12-17(16)10-14)24-20(25)19-7-3-5-15-4-1-2-6-18(15)19/h3,5,7-10H,1-2,4,6,11-12H2,(H,24,25)(H,26,27)

>  <InChI Key>
ZFVKUJVTLNTZNS-UHFFFAOYSA-N

