
 VERLUKAST

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.0905    2.0536    0.2918 C   0  0  0  0  0
    2.5372    1.9713    0.1526 N   0  0  0  0  0
    3.0687    0.6318   -0.0603 C   0  0  0  0  0
    3.2831    3.1328    0.2731 C   0  0  0  0  0
    2.7682    4.2298    0.5042 O   0  0  0  0  0
    4.7885    3.0548    0.1342 C   0  0  0  0  0
    5.4206    2.6409    1.4534 C   0  0  0  0  0
    7.2385    2.4839    1.3364 S   0  0  0  0  0
    7.7200    4.2318    1.0122 C   0  0  0  0  0
    7.2121    5.1878    2.0719 C   0  0  0  0  0
    6.3473    6.2339    1.7099 C   0  0  0  0  0
    5.8463    7.1090    2.6720 C   0  0  0  0  0
    6.2003    6.9520    4.0121 C   0  0  0  0  0
    7.0678    5.9285    4.3999 C   0  0  0  0  0
    7.5655    5.0504    3.4282 C   0  0  0  0  0
    7.4104    5.6926    5.8076 C   0  0  0  0  0
    7.7202    6.6686    6.6764 C   0  0  0  0  0
    8.0617    6.4129    8.0822 C   0  0  0  0  0
    7.7134    5.2102    8.5970 N   0  0  0  0  0
    8.0070    4.9461    9.8805 C   0  0  0  0  0
    8.6772    5.8735   10.7065 C   0  0  0  0  0
    8.9758    5.5501   12.0403 C   0  0  0  0  0
    8.6014    4.3125   12.5587 C   0  0  0  0  0
    7.9314    3.4058   11.7451 C   0  0  0  0  0
    7.6403    3.7225   10.4189 C   0  0  0  0  0
    7.4567    1.8794   12.3833 Cl  0  0  0  0  0
    9.0250    7.1105   10.1539 C   0  0  0  0  0
    8.7063    7.3885    8.8285 C   0  0  0  0  0
    9.5446    4.2998    0.8045 S   0  0  0  0  0
    9.7825    6.0626    0.3840 C   0  0  0  0  0
    9.1728    6.4419   -0.9567 C   0  0  0  0  0
    9.4792    7.8811   -1.2539 C   0  0  0  0  0
    9.3386    8.8238   -0.4936 O   0  0  0  0  0
    9.9175    8.0720   -2.5114 O   0  0  0  0  0
    0.7415    3.0774    0.4479 H   0  0  0  0  0
    0.7839    1.4421    1.1454 H   0  0  0  0  0
    0.6289    1.6637   -0.6205 H   0  0  0  0  0
    2.5614    0.1843   -0.9203 H   0  0  0  0  0
    2.8627    0.0338    0.8324 H   0  0  0  0  0
    4.1415    0.6168   -0.2462 H   0  0  0  0  0
    5.1214    4.0549   -0.1646 H   0  0  0  0  0
    5.0641    2.3957   -0.6939 H   0  0  0  0  0
    5.0430    1.6615    1.7658 H   0  0  0  0  0
    5.1534    3.3319    2.2595 H   0  0  0  0  0
    7.2989    4.4787    0.0349 H   0  0  0  0  0
    6.0394    6.3701    0.6751 H   0  0  0  0  0
    5.1638    7.9036    2.3806 H   0  0  0  0  0
    5.7711    7.6250    4.7506 H   0  0  0  0  0
    8.2335    4.2430    3.7274 H   0  0  0  0  0
    7.4234    4.6507    6.1218 H   0  0  0  0  0
    7.7485    7.7054    6.3564 H   0  0  0  0  0
    9.4974    6.2589   12.6794 H   0  0  0  0  0
    8.8317    4.0644   13.5911 H   0  0  0  0  0
    7.1171    3.0082    9.7885 H   0  0  0  0  0
    9.5421    7.8606   10.7464 H   0  0  0  0  0
    8.9749    8.3446    8.3922 H   0  0  0  0  0
   10.8651    6.2329    0.3487 H   0  0  0  0  0
    9.4051    6.6922    1.1959 H   0  0  0  0  0
    8.0844    6.3347   -0.9714 H   0  0  0  0  0
    9.5857    5.8123   -1.7534 H   0  0  0  0  0
   10.0679    9.0392   -2.5725 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 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
  9 29  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 28  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 27  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
VERLUKAST

>  <PubChem CID>
60719

>  <Formula>
C26H27ClN2O3S2

>  <Molecular Weight>
515.083000

>  <IUPAC Name>
3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O

>  <Isomeric SMILES>
CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)

>  <InChI Key>
AXUZQJFHDNNPFG-UHFFFAOYSA-N

