
 CHEMBL3692880

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.4142   -0.9972    0.1269 C   0  0  0  0  0
    2.2854   -1.4250   -0.8093 C   0  0  0  0  0
    1.0307   -0.6933   -0.5262 C   0  0  0  0  0
    0.7819    0.6504   -0.3185 C   0  0  0  0  0
    1.7869    1.7429   -0.3748 C   0  0  0  0  0
    2.9210    1.4543    0.5072 N   0  0  0  0  0
    3.8558    0.4628   -0.0367 C   0  0  0  0  0
   -0.6220    0.7448   -0.0679 C   0  0  0  0  0
   -1.1148   -0.5537   -0.1521 C   0  0  0  0  0
   -0.1100   -1.4251   -0.4348 O   0  0  0  0  0
   -2.4498   -0.9053    0.0269 C   0  0  0  0  0
   -3.3226    0.1485    0.3244 C   0  0  0  0  0
   -2.8818    1.4752    0.4057 C   0  0  0  0  0
   -1.5281    1.7863    0.2134 C   0  0  0  0  0
   -5.0505   -0.2118    0.5545 S   0  0  0  0  0
   -5.7869    1.0129    0.2931 O   0  0  0  0  0
   -5.3485   -1.4150   -0.2019 O   0  0  0  0  0
   -5.2510   -0.5979    2.2781 C   0  0  0  0  0
   -5.1116   -1.9206    2.7092 C   0  0  0  0  0
   -5.2902   -2.2237    4.0590 C   0  0  0  0  0
   -5.6146   -1.2126    4.9654 C   0  0  0  0  0
   -5.7670    0.1039    4.5268 C   0  0  0  0  0
   -5.5900    0.4161    3.1789 C   0  0  0  0  0
    3.1312   -1.1820    1.1716 H   0  0  0  0  0
    4.2821   -1.6377   -0.0752 H   0  0  0  0  0
    2.5781   -1.2561   -1.8522 H   0  0  0  0  0
    2.1206   -2.5030   -0.6951 H   0  0  0  0  0
    2.1153    1.9181   -1.4060 H   0  0  0  0  0
    1.3261    2.6764   -0.0322 H   0  0  0  0  0
    3.4325    2.3264    0.6404 H   0  0  0  0  0
    4.7921    0.5745    0.5246 H   0  0  0  0  0
    4.1049    0.6833   -1.0820 H   0  0  0  0  0
   -2.7744   -1.9351   -0.0654 H   0  0  0  0  0
   -3.5837    2.2807    0.6149 H   0  0  0  0  0
   -1.1898    2.8161    0.2821 H   0  0  0  0  0
   -4.8736   -2.7165    2.0067 H   0  0  0  0  0
   -5.1844   -3.2492    4.4049 H   0  0  0  0  0
   -5.7585   -1.4535    6.0162 H   0  0  0  0  0
   -6.0318    0.8846    5.2360 H   0  0  0  0  0
   -5.7252    1.4414    2.8427 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3692880

>  <PubChem CID>
68108670

>  <Formula>
C18H17NO3S

>  <Molecular Weight>
327.398000

>  <IUPAC Name>
8-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=C(CNC1)C3=C(O2)C=C(C=C3)S(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CC2=C(CNC1)C3=C(O2)C=C(C=C3)S(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C18H17NO3S/c20-23(21,13-5-2-1-3-6-13)14-8-9-15-16-12-19-10-4-7-17(16)22-18(15)11-14/h1-3,5-6,8-9,11,19H,4,7,10,12H2

>  <InChI Key>
AACBLUDFPRDGJC-UHFFFAOYSA-N

