
 CHEMBL134543

 64 68  0  0  0  0  0  0  0  0999 V2000
    0.9675   -1.0159   -0.5743 C   0  0  0  0  0
    1.3849   -2.4677   -0.2290 C   0  0  0  0  0
    2.7944   -2.7751   -0.5505 N   0  0  0  0  0
    3.6934   -1.7125   -0.0539 C   0  0  0  0  0
    3.2265   -0.2842   -0.4133 C   0  0  0  0  0
    1.8447    0.0317    0.0000 N   0  0  0  0  0
    1.6646    0.1053    1.4647 C   0  0  0  0  0
    2.4260    1.2581    2.1402 C   0  0  0  0  0
    1.9890    1.2859    3.9171 S   0  0  0  0  0
    2.9968    2.7376    4.4816 C   0  0  0  0  0
    2.5071    4.0695    3.9016 C   0  0  0  0  0
    1.2192    4.2835    3.3798 C   0  0  0  0  0
    0.8681    5.5047    2.7982 C   0  0  0  0  0
    1.7843    6.5486    2.7566 C   0  0  0  0  0
    3.0448    6.3827    3.3223 C   0  0  0  0  0
    3.4076    5.1557    3.8995 C   0  0  0  0  0
    4.7172    5.0158    4.6242 C   0  0  0  0  0
    4.4839    4.9914    6.0272 O   0  0  0  0  0
    3.9616    3.8670    6.6096 C   0  0  0  0  0
    3.2777    2.7908    5.9963 C   0  0  0  0  0
    2.9154    1.7110    6.8439 C   0  0  0  0  0
    3.1607    1.7170    8.2258 C   0  0  0  0  0
    3.7654    2.8245    8.8095 C   0  0  0  0  0
    4.1625    3.8841    8.0020 C   0  0  0  0  0
    2.8058    0.5727    9.0978 C   0  0  0  0  0
    2.8147    0.5703   10.3148 O   0  0  0  0  0
    2.5105   -0.5409    8.4009 O   0  0  0  0  0
    3.2140   -4.0705    0.0144 C   0  0  0  0  0
    2.4829   -5.2656   -0.5561 C   0  0  0  0  0
    2.8505   -5.7973   -1.7997 C   0  0  0  0  0
    2.1886   -6.9131   -2.3153 C   0  0  0  0  0
    1.1445   -7.4987   -1.6012 C   0  0  0  0  0
    0.7600   -6.9697   -0.3708 C   0  0  0  0  0
    1.4269   -5.8609    0.1513 C   0  0  0  0  0
    0.9644   -0.8997   -1.6667 H   0  0  0  0  0
   -0.0709   -0.8499   -0.2615 H   0  0  0  0  0
    0.7269   -3.1355   -0.7973 H   0  0  0  0  0
    1.1859   -2.6499    0.8348 H   0  0  0  0  0
    3.8095   -1.7833    1.0353 H   0  0  0  0  0
    4.6890   -1.8605   -0.4897 H   0  0  0  0  0
    3.9311    0.4486   -0.0056 H   0  0  0  0  0
    3.2911   -0.1590   -1.5030 H   0  0  0  0  0
    1.9393   -0.8391    1.9493 H   0  0  0  0  0
    0.5935    0.2574    1.6572 H   0  0  0  0  0
    2.1574    2.2071    1.6687 H   0  0  0  0  0
    3.5068    1.1134    2.0605 H   0  0  0  0  0
    3.9691    2.5136    4.0256 H   0  0  0  0  0
    0.4623    3.5028    3.4027 H   0  0  0  0  0
   -0.1266    5.6378    2.3803 H   0  0  0  0  0
    1.5076    7.4995    2.3091 H   0  0  0  0  0
    3.7357    7.2230    3.3306 H   0  0  0  0  0
    5.3495    5.8891    4.4239 H   0  0  0  0  0
    5.3057    4.1517    4.2968 H   0  0  0  0  0
    2.4269    0.8279    6.4380 H   0  0  0  0  0
    3.9473    2.8592    9.8810 H   0  0  0  0  0
    4.6558    4.7410    8.4600 H   0  0  0  0  0
    2.3411   -1.2139    9.0939 H   0  0  0  0  0
    3.1161   -4.0699    1.1089 H   0  0  0  0  0
    4.2835   -4.2243   -0.1847 H   0  0  0  0  0
    3.6579   -5.3424   -2.3687 H   0  0  0  0  0
    2.4874   -7.3241   -3.2762 H   0  0  0  0  0
    0.6285   -8.3652   -2.0053 H   0  0  0  0  0
   -0.0593   -7.4211    0.1830 H   0  0  0  0  0
    1.1162   -5.4591    1.1125 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL134543

>  <PubChem CID>
10344845

>  <Formula>
C28H30N2O3S

>  <Molecular Weight>
474.619000

>  <IUPAC Name>
11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O)CC5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CCSC2C3=CC=CC=C3COC4=C2C=C(C=C4)C(=O)O)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H30N2O3S/c31-28(32)22-10-11-26-25(18-22)27(24-9-5-4-8-23(24)20-33-26)34-17-16-29-12-14-30(15-13-29)19-21-6-2-1-3-7-21/h1-11,18,27H,12-17,19-20H2,(H,31,32)

>  <InChI Key>
AAGQTOSVLSYVDV-UHFFFAOYSA-N

