
 CHEMBL518591

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8662    0.1085   -0.2097 C   0  0  0  0  0
    2.3087    0.0301   -0.0066 N   0  0  0  0  0
    2.8819    1.2664    0.5400 C   0  0  0  0  0
    2.4999    1.6532    1.9785 C   0  0  0  0  0
    3.2669    0.8877    3.0331 C   0  0  0  0  0
    3.1855   -0.5090    3.1281 C   0  0  0  0  0
    2.3122   -1.3096    2.1858 C   0  0  0  0  0
    2.7245   -1.1811    0.7106 C   0  0  0  0  0
    3.9076   -1.1953    4.1244 C   0  0  0  0  0
    4.7199   -0.4676    5.0117 C   0  0  0  0  0
    4.8002    0.9273    4.9395 C   0  0  0  0  0
    4.0646    1.6030    3.9466 C   0  0  0  0  0
    5.6850    1.3683    5.9639 C   0  0  0  0  0
    6.1494    0.2540    6.6223 C   0  0  0  0  0
    5.5446   -0.8411    6.0556 N   0  0  0  0  0
    6.0496   -2.4353    6.3951 S   0  0  0  0  0
    6.6511   -2.3903    7.7154 O   0  0  0  0  0
    4.9323   -3.3092    6.0971 O   0  0  0  0  0
    7.3337   -2.7153    5.2052 C   0  0  0  0  0
    8.6560   -2.4064    5.5374 C   0  0  0  0  0
    9.6585   -2.6262    4.5962 C   0  0  0  0  0
    9.3520   -3.1525    3.3407 C   0  0  0  0  0
    8.0310   -3.4733    3.0220 C   0  0  0  0  0
    7.0177   -3.2621    3.9570 C   0  0  0  0  0
   11.2901   -2.2435    4.9842 Cl  0  0  0  0  0
    0.5040   -0.7854   -0.7299 H   0  0  0  0  0
    0.6161    0.9601   -0.8524 H   0  0  0  0  0
    0.3004    0.2100    0.7207 H   0  0  0  0  0
    2.5835    2.0910   -0.1211 H   0  0  0  0  0
    3.9755    1.2165    0.4506 H   0  0  0  0  0
    2.7059    2.7256    2.0936 H   0  0  0  0  0
    1.4248    1.5463    2.1616 H   0  0  0  0  0
    2.3776   -2.3730    2.4518 H   0  0  0  0  0
    1.2624   -1.0390    2.3454 H   0  0  0  0  0
    3.8143   -1.2856    0.6228 H   0  0  0  0  0
    2.3153   -2.0448    0.1696 H   0  0  0  0  0
    3.8170   -2.2753    4.2044 H   0  0  0  0  0
    4.1287    2.6871    3.8895 H   0  0  0  0  0
    5.9657    2.3922    6.1773 H   0  0  0  0  0
    6.8507    0.1525    7.4414 H   0  0  0  0  0
    8.9072   -2.0030    6.5157 H   0  0  0  0  0
   10.1383   -3.3205    2.6085 H   0  0  0  0  0
    7.7940   -3.8908    2.0458 H   0  0  0  0  0
    5.9938   -3.5274    3.7028 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
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 15 16  1  0  0  0
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 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  2  0  0  0
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 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL518591

>  <PubChem CID>
44579181

>  <Formula>
C19H19ClN2O2S

>  <Molecular Weight>
374.883000

>  <IUPAC Name>
1-(3-chlorophenyl)sulfonyl-7-methyl-5,6,8,9-tetrahydropyrrolo[3,2-h][3]benzazepine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC2=C(CC1)C=C3C(=C2)C=CN3S(=O)(=O)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CN1CCC2=C(CC1)C=C3C(=C2)C=CN3S(=O)(=O)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C19H19ClN2O2S/c1-21-8-5-14-11-16-7-10-22(19(16)12-15(14)6-9-21)25(23,24)18-4-2-3-17(20)13-18/h2-4,7,10-13H,5-6,8-9H2,1H3

>  <InChI Key>
AKBRLFXEFQHICT-UHFFFAOYSA-N

