
 CHEMBL29433

 58 62  0  0  0  0  0  0  0  0999 V2000
    3.2933   -6.0183    3.8833 C   0  0  0  0  0
    2.1534   -5.2531    3.2865 C   0  0  0  0  0
    2.2584   -4.1552    2.4400 C   0  0  0  0  0
    0.7247   -3.5861    1.9458 S   0  0  0  0  0
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    0.2188   -6.6548    4.3220 C   0  0  0  0  0
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   -2.0245   -5.9641    3.7423 C   0  0  0  0  0
   -1.5129   -4.9305    2.9537 C   0  0  0  0  0
   -1.8045   -8.0906    5.3812 Cl  0  0  0  0  0
    3.6520   -3.2777    1.7308 S   0  0  0  0  0
    3.2502   -1.8983    1.5631 O   0  0  0  0  0
    4.7947   -3.6059    2.5574 O   0  0  0  0  0
    3.9712   -3.8977    0.1805 N   0  0  0  0  0
    3.9072   -5.3178    0.0308 C   0  0  0  0  0
    4.9445   -6.1598    0.4327 C   0  0  0  0  0
    4.8757   -7.5626    0.2527 C   0  0  0  0  0
    3.6981   -8.0852   -0.3439 C   0  0  0  0  0
    2.6449   -7.2272   -0.7005 C   0  0  0  0  0
    2.7513   -5.8519   -0.5179 C   0  0  0  0  0
    3.6125   -9.4457   -0.5061 O   0  0  0  0  0
    2.5652   -9.9575   -1.3205 C   0  0  0  0  0
    5.9915   -8.3135    0.6325 N   0  0  0  0  0
    6.3711   -9.5717   -0.0562 C   0  0  0  0  0
    6.0208  -10.8506    0.7562 C   0  0  0  0  0
    6.5297  -10.7548    2.1295 N   0  0  0  0  0
    6.1705  -11.8561    3.0111 C   0  0  0  0  0
    6.3980  -11.2572    4.4017 C   0  0  0  0  0
    6.4884   -9.7406    4.1891 C   0  0  0  0  0
    5.9710   -9.5503    2.7741 C   0  0  0  0  0
    6.4095   -8.2605    2.0562 C   0  0  0  0  0
    4.2701   -5.5902    3.6648 H   0  0  0  0  0
    3.2939   -7.0450    3.5023 H   0  0  0  0  0
    3.1921   -6.0540    4.9734 H   0  0  0  0  0
    0.8784   -7.3320    4.8585 H   0  0  0  0  0
   -3.1011   -6.0934    3.8219 H   0  0  0  0  0
   -2.1855   -4.2612    2.4234 H   0  0  0  0  0
    4.8757   -3.5194   -0.1071 H   0  0  0  0  0
    5.8485   -5.7286    0.8576 H   0  0  0  0  0
    1.7204   -7.6016   -1.1270 H   0  0  0  0  0
    1.9341   -5.2034   -0.8222 H   0  0  0  0  0
    2.7655  -11.0192   -1.4938 H   0  0  0  0  0
    2.5336   -9.4650   -2.2985 H   0  0  0  0  0
    1.6028   -9.8799   -0.8049 H   0  0  0  0  0
    7.4620   -9.5455   -0.1836 H   0  0  0  0  0
    5.9679   -9.6275   -1.0734 H   0  0  0  0  0
    6.4742  -11.7150    0.2574 H   0  0  0  0  0
    4.9385  -11.0152    0.7661 H   0  0  0  0  0
    6.7946  -12.7392    2.8435 H   0  0  0  0  0
    5.1183  -12.1469    2.9005 H   0  0  0  0  0
    7.3237  -11.6317    4.8527 H   0  0  0  0  0
    5.5686  -11.5118    5.0704 H   0  0  0  0  0
    7.5325   -9.4163    4.2818 H   0  0  0  0  0
    5.8963   -9.1910    4.9271 H   0  0  0  0  0
    4.8714   -9.5978    2.7815 H   0  0  0  0  0
    6.0011   -7.3911    2.5838 H   0  0  0  0  0
    7.5023   -8.1633    2.0874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
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 31 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL29433

>  <PubChem CID>
9913554

>  <Formula>
C23H26ClN3O3S2

>  <Molecular Weight>
492.049000

>  <IUPAC Name>
N-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-methoxyphenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCN5CCCC5C4

>  <Isomeric SMILES>
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCN5CCC[C@H]5C4

>  <InChI Std. ID>
InChI=1S/C23H26ClN3O3S2/c1-15-19-12-16(24)5-8-22(19)31-23(15)32(28,29)25-17-6-7-21(30-2)20(13-17)27-11-10-26-9-3-4-18(26)14-27/h5-8,12-13,18,25H,3-4,9-11,14H2,1-2H3/t18-/m0/s1

>  <InChI Key>
DVALOPXWVWHIHY-SFHVURJKSA-N

