
 pranlukast hydrate

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.2796   -2.0959   -6.2371 C   0  0  0  0  0
    2.5419   -3.2910   -5.5747 C   0  0  0  0  0
    3.6115   -3.3735   -4.6801 C   0  0  0  0  0
    4.4325   -2.2614   -4.4256 C   0  0  0  0  0
    4.1600   -1.0692   -5.1098 C   0  0  0  0  0
    3.0879   -0.9862   -6.0044 C   0  0  0  0  0
    5.6223   -2.4378   -3.5048 C   0  0  0  0  0
    6.1122   -1.1884   -2.7602 C   0  0  0  0  0
    7.3883   -1.4396   -1.9479 C   0  0  0  0  0
    7.1960   -2.3523   -0.7381 C   0  0  0  0  0
    8.4334   -2.4790   -0.0259 O   0  0  0  0  0
    9.1557   -3.6285   -0.1875 C   0  0  0  0  0
    9.0568   -4.5050   -1.2645 C   0  0  0  0  0
    9.8388   -5.6653   -1.2958 C   0  0  0  0  0
   10.7468   -5.9547   -0.2649 C   0  0  0  0  0
   10.8663   -5.0611    0.8029 C   0  0  0  0  0
   10.0774   -3.9016    0.8303 C   0  0  0  0  0
   11.4901   -7.2487   -0.3387 C   0  0  0  0  0
   10.9610   -8.1630   -0.9634 O   0  0  0  0  0
   12.7285   -7.2989    0.2824 N   0  0  0  0  0
   13.5949   -8.4241    0.3588 C   0  0  0  0  0
   13.2572   -9.6870   -0.1376 C   0  0  0  0  0
   14.1432  -10.7677   -0.0420 C   0  0  0  0  0
   15.3816  -10.6009    0.5656 C   0  0  0  0  0
   15.7294   -9.3490    1.0736 C   0  0  0  0  0
   14.8525   -8.2646    0.9692 C   0  0  0  0  0
   15.1855   -7.0150    1.4498 O   0  0  0  0  0
   16.4221   -6.8313    2.0586 C   0  0  0  0  0
   17.3223   -7.8106    2.2233 C   0  0  0  0  0
   17.0297   -9.1592    1.7291 C   0  0  0  0  0
   17.8392  -10.0688    1.8620 O   0  0  0  0  0
   16.6536   -5.4886    2.4989 C   0  0  0  0  0
   17.6695   -5.0461    3.2602 N   0  0  0  0  0
   17.3678   -3.7400    3.3217 N   0  0  0  0  0
   16.2672   -3.3619    2.6618 N   0  0  0  0  0
   15.7941   -4.4801    2.1293 N   0  0  0  0  0
    1.3476    2.2588    0.8985 O   0  0  0  0  0
    1.4527   -2.0316   -6.9391 H   0  0  0  0  0
    1.9204   -4.1632   -5.7597 H   0  0  0  0  0
    3.8067   -4.3230   -4.1856 H   0  0  0  0  0
    4.7789   -0.1872   -4.9740 H   0  0  0  0  0
    2.8909   -0.0545   -6.5287 H   0  0  0  0  0
    6.4440   -2.8463   -4.1061 H   0  0  0  0  0
    5.3605   -3.1983   -2.7593 H   0  0  0  0  0
    5.3189   -0.8034   -2.1076 H   0  0  0  0  0
    6.3433   -0.3931   -3.4779 H   0  0  0  0  0
    7.7736   -0.4748   -1.5928 H   0  0  0  0  0
    8.1724   -1.8403   -2.6013 H   0  0  0  0  0
    6.7597   -3.3230   -0.9942 H   0  0  0  0  0
    6.4885   -1.8793   -0.0469 H   0  0  0  0  0
    8.3848   -4.3200   -2.0957 H   0  0  0  0  0
    9.7301   -6.3542   -2.1325 H   0  0  0  0  0
   11.5280   -5.2583    1.6408 H   0  0  0  0  0
   10.1628   -3.2138    1.6693 H   0  0  0  0  0
   13.1026   -6.4409    0.6727 H   0  0  0  0  0
   12.2990   -9.8800   -0.6139 H   0  0  0  0  0
   13.8567  -11.7377   -0.4429 H   0  0  0  0  0
   16.0689  -11.4415    0.6423 H   0  0  0  0  0
   18.2847   -7.6623    2.7016 H   0  0  0  0  0
   17.9377   -3.0744    3.8381 H   0  0  0  0  0
    1.8005    2.5961    0.1110 H   0  0  0  0  0
    0.6907    2.9417    1.1011 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 53  1  0  0  0
 17 54  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 37 61  1  0  0  0
 37 62  1  0  0  0
M  END

>  <Chemical Name>
pranlukast hydrate

>  <PubChem CID>
5311184

>  <Formula>
C27H25N5O5

>  <Molecular Weight>
499.527000

>  <IUPAC Name>
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O

>  <InChI Std. ID>
InChI=1S/C27H23N5O4.H2O/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18;/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32);1H2

>  <InChI Key>
BNGZNZUNROGDHT-UHFFFAOYSA-N

