
 CHEMBL351036

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.3074    0.1773    2.4654 C   0  0  0  0  0
    1.6761   -1.2659    2.7717 C   0  0  0  0  0
    2.9297   -1.5001    1.9504 C   0  0  0  0  0
    2.6240   -0.7618    0.7241 N   0  0  0  0  0
    2.0301    0.5065    1.1619 C   0  0  0  0  0
    3.8049   -0.5859   -0.1337 C   0  0  0  0  0
    3.4344   -0.0340   -1.5210 C   0  0  0  0  0
    4.6175    0.1643   -2.4223 C   0  0  0  0  0
    5.1037    1.3792   -2.8689 C   0  0  0  0  0
    6.1636    1.1410   -3.6995 N   0  0  0  0  0
    6.3954   -0.2091   -3.7989 C   0  0  0  0  0
    5.4445   -0.8498   -3.0080 C   0  0  0  0  0
    5.4721   -2.2617   -2.9394 C   0  0  0  0  0
    6.4629   -3.0017   -3.6156 C   0  0  0  0  0
    7.3792   -2.3028   -4.4144 C   0  0  0  0  0
    7.3626   -0.9056   -4.5262 C   0  0  0  0  0
    6.5417   -4.4811   -3.4839 C   0  0  0  0  0
    6.1880   -5.1111   -2.3458 C   0  0  0  0  0
    6.3220   -6.5966   -2.1406 C   0  0  0  0  0
    7.2527   -7.2631   -3.0768 N   0  0  0  0  0
    6.9589   -6.8127   -4.4507 C   0  0  0  0  0
    7.0904   -5.2888   -4.6435 C   0  0  0  0  0
    8.5872   -6.9889   -2.7238 N   0  0  0  0  0
    9.6186   -7.9071   -2.6239 C   0  0  0  0  0
   11.1431   -7.2140   -2.3821 S   0  0  0  0  0
    9.3921   -9.3940   -2.7002 C   0  0  0  0  0
    8.1858   -9.9830   -2.2963 C   0  0  0  0  0
    8.0087  -11.3720   -2.3339 C   0  0  0  0  0
    9.0521  -12.1954   -2.7436 C   0  0  0  0  0
   10.2672  -11.6404   -3.1274 C   0  0  0  0  0
   10.4318  -10.2501   -3.1143 C   0  0  0  0  0
    8.8444  -13.9032   -2.7593 Cl  0  0  0  0  0
    0.2225    0.2952    2.3765 H   0  0  0  0  0
    1.6559    0.8389    3.2669 H   0  0  0  0  0
    0.8708   -1.9327    2.4386 H   0  0  0  0  0
    1.8353   -1.4360    3.8404 H   0  0  0  0  0
    3.8072   -1.0912    2.4669 H   0  0  0  0  0
    3.0913   -2.5660    1.7609 H   0  0  0  0  0
    2.7898    1.2744    1.3541 H   0  0  0  0  0
    1.3308    0.8947    0.4145 H   0  0  0  0  0
    4.2852   -1.5631   -0.2663 H   0  0  0  0  0
    4.5499    0.0609    0.3486 H   0  0  0  0  0
    2.9162    0.9274   -1.4124 H   0  0  0  0  0
    2.7273   -0.7144   -2.0129 H   0  0  0  0  0
    4.7738    2.3911   -2.6747 H   0  0  0  0  0
    6.7022    1.8517   -4.1761 H   0  0  0  0  0
    4.7140   -2.7637   -2.3464 H   0  0  0  0  0
    8.1557   -2.8319   -4.9612 H   0  0  0  0  0
    8.0900   -0.3906   -5.1453 H   0  0  0  0  0
    5.8065   -4.5644   -1.4878 H   0  0  0  0  0
    6.6453   -6.7899   -1.1092 H   0  0  0  0  0
    5.3283   -7.0528   -2.2342 H   0  0  0  0  0
    5.9381   -7.1245   -4.7099 H   0  0  0  0  0
    7.6152   -7.3306   -5.1612 H   0  0  0  0  0
    6.5747   -5.0112   -5.5709 H   0  0  0  0  0
    8.1541   -5.0544   -4.7739 H   0  0  0  0  0
    8.8662   -6.0120   -2.6257 H   0  0  0  0  0
    7.3646   -9.3818   -1.9240 H   0  0  0  0  0
    7.0581  -11.8003   -2.0274 H   0  0  0  0  0
   11.0934  -12.2771   -3.4319 H   0  0  0  0  0
   11.3961   -9.8543   -3.4251 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  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
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 47  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 48  1  0  0  0
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 17 22  1  0  0  0
 17 18  2  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
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 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL351036

>  <PubChem CID>
44376282

>  <Formula>
C26H29ClN4S

>  <Molecular Weight>
465.056000

>  <IUPAC Name>
4-chloro-N-[4-[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]benzenecarbothioamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN(C1)CCC2=CNC3=C2C=C(C=C3)C4=CCN(CC4)NC(=S)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CCN(C1)CCC2=CNC3=C2C=C(C=C3)C4=CCN(CC4)NC(=S)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C26H29ClN4S/c27-23-6-3-20(4-7-23)26(32)29-31-15-10-19(11-16-31)21-5-8-25-24(17-21)22(18-28-25)9-14-30-12-1-2-13-30/h3-8,10,17-18,28H,1-2,9,11-16H2,(H,29,32)

>  <InChI Key>
AXEVTXYFZSFYFE-UHFFFAOYSA-N

