
 SB-436811

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.0059    0.3589   -4.2325 C   0  0  0  0  0
    3.7222    0.7334   -3.0092 N   0  0  0  0  0
    3.9364   -0.4569   -2.1815 C   0  0  0  0  0
    4.9875    1.4016   -3.3555 C   0  0  0  0  0
    5.7736    1.9551   -2.1638 C   0  0  0  0  0
    4.9734    2.9521   -1.3292 C   0  0  0  0  0
    5.7657    3.4336   -0.2415 O   0  0  0  0  0
    6.5843    4.5088   -0.4378 C   0  0  0  0  0
    6.7649    5.2154   -1.6260 C   0  0  0  0  0
    7.6449    6.3051   -1.6733 C   0  0  0  0  0
    8.3447    6.7109   -0.5298 C   0  0  0  0  0
    8.1643    5.9902    0.6574 C   0  0  0  0  0
    7.2959    4.8986    0.6981 C   0  0  0  0  0
    9.2683    7.9079   -0.5653 C   0  0  0  0  0
   10.6424    7.6006   -0.9887 N   0  0  0  0  0
   11.4551    8.8215   -1.0103 C   0  0  0  0  0
   12.8827    8.3063   -1.0523 C   0  0  0  0  0
   12.8412    6.9677   -0.3153 C   0  0  0  0  0
   11.3488    6.7047   -0.0540 C   0  0  0  0  0
   13.4728    5.9276   -1.1135 N   0  0  0  0  0
   13.9627    4.7754   -0.5380 C   0  0  0  0  0
   13.9288    4.5451    0.6634 O   0  0  0  0  0
   14.5457    3.7796   -1.4791 C   0  0  0  0  0
   14.5504    2.4283   -1.1158 C   0  0  0  0  0
   15.1008    1.4722   -1.9764 C   0  0  0  0  0
   15.6589    1.8684   -3.1985 C   0  0  0  0  0
   15.6729    3.2209   -3.5516 C   0  0  0  0  0
   15.1227    4.1760   -2.6931 C   0  0  0  0  0
   16.3521    0.7448   -4.3124 Cl  0  0  0  0  0
   15.0607   -0.1806   -1.4751 Cl  0  0  0  0  0
    2.7904    1.2448   -4.8402 H   0  0  0  0  0
    2.0384   -0.0947   -3.9897 H   0  0  0  0  0
    3.5761   -0.3500   -4.8441 H   0  0  0  0  0
    2.9882   -0.9751   -1.9970 H   0  0  0  0  0
    4.3256   -0.1858   -1.1951 H   0  0  0  0  0
    4.6290   -1.1662   -2.6485 H   0  0  0  0  0
    4.7692    2.2475   -4.0209 H   0  0  0  0  0
    5.6381    0.7204   -3.9196 H   0  0  0  0  0
    6.6827    2.4370   -2.5433 H   0  0  0  0  0
    6.1365    1.1448   -1.5201 H   0  0  0  0  0
    4.1193    2.4409   -0.8708 H   0  0  0  0  0
    4.5485    3.7671   -1.9256 H   0  0  0  0  0
    6.2418    4.9481   -2.5371 H   0  0  0  0  0
    7.7751    6.8433   -2.6098 H   0  0  0  0  0
    8.6992    6.2721    1.5608 H   0  0  0  0  0
    7.1702    4.3468    1.6265 H   0  0  0  0  0
    9.2550    8.3975    0.4185 H   0  0  0  0  0
    8.8370    8.6397   -1.2622 H   0  0  0  0  0
   11.3101    9.4246   -0.1045 H   0  0  0  0  0
   11.2305    9.4452   -1.8818 H   0  0  0  0  0
   13.2119    8.1871   -2.0920 H   0  0  0  0  0
   13.5712    9.0069   -0.5681 H   0  0  0  0  0
   13.3739    7.0399    0.6409 H   0  0  0  0  0
   11.0752    5.6569   -0.2161 H   0  0  0  0  0
   11.1240    6.9704    0.9872 H   0  0  0  0  0
   13.2244    5.9022   -2.0941 H   0  0  0  0  0
   14.1224    2.1235   -0.1621 H   0  0  0  0  0
   16.1192    3.5399   -4.4908 H   0  0  0  0  0
   15.1770    5.2253   -2.9723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  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
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
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 21 23  1  0  0  0
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 28 59  1  0  0  0
M  END

>  <Chemical Name>
SB-436811

>  <PubChem CID>
9846574

>  <Formula>
C23H29Cl2N3O2

>  <Molecular Weight>
450.404000

>  <IUPAC Name>
3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCOC1=CC=C(C=C1)CN2CCC(C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CN(C)CCCOC1=CC=C(C=C1)CN2CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H29Cl2N3O2/c1-27(2)11-3-13-30-20-7-4-17(5-8-20)15-28-12-10-19(16-28)26-23(29)18-6-9-21(24)22(25)14-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,26,29)/t19-/m0/s1

>  <InChI Key>
AMSSIFVGNFEEFU-IBGZPJMESA-N

