
 CHEMBL14010

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.0227    0.7730   -0.2848 C   0  0  0  0  0
    2.4222    0.5492   -0.1853 O   0  0  0  0  0
    3.2193    1.6430   -0.0076 C   0  0  0  0  0
    2.7764    2.9634    0.1174 C   0  0  0  0  0
    3.6930    4.0193    0.2558 C   0  0  0  0  0
    5.0653    3.7745    0.2591 C   0  0  0  0  0
    5.5005    2.4644    0.1483 C   0  0  0  0  0
    4.5914    1.4070    0.0354 C   0  0  0  0  0
    5.3143    0.0903   -0.0773 C   0  0  0  0  0
    4.7935   -0.9894    0.8761 C   0  0  0  0  0
    5.8864   -2.0129    1.1653 C   0  0  0  0  0
    7.0604   -1.4395    1.8439 N   0  0  0  0  0
    7.2078    0.0090    1.6290 C   0  0  0  0  0
    6.7899    0.4673    0.2240 C   0  0  0  0  0
    6.9167    1.9943    0.0584 C   0  0  0  0  0
    8.2939   -2.1796    1.5376 C   0  0  0  0  0
    8.2374   -3.6324    2.0314 C   0  0  0  0  0
    9.5380   -4.3773    1.7268 C   0  0  0  0  0
    9.4909   -5.8018    2.2724 C   0  0  0  0  0
   10.7177   -6.5183    1.9302 N   0  0  0  0  0
   10.9404   -7.3047    0.7786 C   0  0  0  0  0
   10.1438   -7.4873   -0.1227 O   0  0  0  0  0
   12.3019   -7.8707    0.8381 C   0  0  0  0  0
   12.8956   -8.6883   -0.1102 C   0  0  0  0  0
   14.2092   -9.1146    0.1176 C   0  0  0  0  0
   14.9052   -8.7216    1.2769 C   0  0  0  0  0
   14.2981   -7.9013    2.2296 C   0  0  0  0  0
   12.9991   -7.4983    1.9805 C   0  0  0  0  0
   12.0193   -6.4815    2.9956 S   0  0  0  0  0
   11.6779   -7.2175    4.1906 O   0  0  0  0  0
   12.5946   -5.1587    3.0090 O   0  0  0  0  0
    0.5411   -0.1960   -0.4488 H   0  0  0  0  0
    0.7835    1.4116   -1.1415 H   0  0  0  0  0
    0.6233    1.1901    0.6452 H   0  0  0  0  0
    1.7204    3.2120    0.1048 H   0  0  0  0  0
    3.3267    5.0390    0.3468 H   0  0  0  0  0
    5.7715    4.5948    0.3409 H   0  0  0  0  0
    5.2436   -0.2559   -1.1167 H   0  0  0  0  0
    3.9299   -1.4967    0.4301 H   0  0  0  0  0
    4.4390   -0.5528    1.8196 H   0  0  0  0  0
    6.1718   -2.4753    0.2107 H   0  0  0  0  0
    5.4683   -2.8053    1.7966 H   0  0  0  0  0
    6.5909    0.5216    2.3794 H   0  0  0  0  0
    8.2345    0.3338    1.8420 H   0  0  0  0  0
    7.4548   -0.0262   -0.4977 H   0  0  0  0  0
    7.5483    2.4520    0.8260 H   0  0  0  0  0
    7.3161    2.2396   -0.9320 H   0  0  0  0  0
    9.1405   -1.6952    2.0410 H   0  0  0  0  0
    8.5053   -2.1533    0.4610 H   0  0  0  0  0
    7.4092   -4.1711    1.5569 H   0  0  0  0  0
    8.0534   -3.6421    3.1132 H   0  0  0  0  0
   10.3830   -3.8354    2.1669 H   0  0  0  0  0
    9.7064   -4.3980    0.6428 H   0  0  0  0  0
    8.6323   -6.3424    1.8569 H   0  0  0  0  0
    9.3498   -5.7921    3.3593 H   0  0  0  0  0
   12.3575   -8.9883   -1.0053 H   0  0  0  0  0
   14.7018   -9.7567   -0.6108 H   0  0  0  0  0
   15.9281   -9.0622    1.4297 H   0  0  0  0  0
   14.8249   -7.5914    3.1271 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
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 20 21  1  0  0  0
 21 23  1  0  0  0
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 28 29  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL14010

>  <PubChem CID>
44269070

>  <Formula>
C24H28N2O4S

>  <Molecular Weight>
440.558000

>  <IUPAC Name>
2-[4-(5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl)butyl]-1,1-dioxo-1,2-benzothiazol-3-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1C3CCN(CC3C2)CCCCN4C(=O)C5=CC=CC=C5S4(=O)=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1C3CCN(CC3C2)CCCCN4C(=O)C5=CC=CC=C5S4(=O)=O

>  <InChI Std. ID>
InChI=1S/C24H28N2O4S/c1-30-21-9-6-7-17-15-18-16-25(14-11-19(18)23(17)21)12-4-5-13-26-24(27)20-8-2-3-10-22(20)31(26,28)29/h2-3,6-10,18-19H,4-5,11-16H2,1H3

>  <InChI Key>
DDRLEZIXSWVAIO-UHFFFAOYSA-N

