
 CHEMBL3586353

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.3604    0.8463    0.1061 C   0  0  0  0  0
    1.2449    1.8713   -0.1330 C   0  0  0  0  0
    0.2310    1.7891    0.8762 O   0  0  0  0  0
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   -0.4544   -0.4569    0.3910 C   0  0  0  0  0
    0.9075   -0.9916    0.7746 C   0  0  0  0  0
    1.9775   -0.5645   -0.1525 N   0  0  0  0  0
    3.1809   -1.4081    0.0115 C   0  0  0  0  0
    3.0063   -2.8259   -0.4701 C   0  0  0  0  0
    3.2583   -3.9018    0.3764 C   0  0  0  0  0
    3.1414   -5.1989    0.0150 N   0  0  0  0  0
    2.7621   -5.4390   -1.2586 C   0  0  0  0  0
    2.4958   -4.4449   -2.1841 C   0  0  0  0  0
    2.6212   -3.1184   -1.7821 C   0  0  0  0  0
   -1.4719   -1.3328   -0.0325 C   0  0  0  0  0
   -2.7471   -0.8599   -0.3857 C   0  0  0  0  0
   -3.0095    0.5131   -0.2719 C   0  0  0  0  0
   -2.0195    1.3900    0.1727 C   0  0  0  0  0
   -2.4010    3.0690    0.3034 Cl  0  0  0  0  0
   -3.7905   -1.7833   -0.8476 C   0  0  0  0  0
   -5.0958   -1.6314   -0.4164 C   0  0  0  0  0
   -6.1546   -2.7947   -1.0624 S   0  0  0  0  0
   -4.8892   -3.5685   -1.9306 C   0  0  0  0  0
   -5.0165   -4.7105   -2.7472 C   0  0  0  0  0
   -3.8856   -5.2215   -3.3845 C   0  0  0  0  0
   -2.6564   -4.6016   -3.2298 C   0  0  0  0  0
   -2.5381   -3.4591   -2.4313 C   0  0  0  0  0
   -3.6605   -2.9234   -1.7419 C   0  0  0  0  0
    3.1818    1.1131   -0.5709 H   0  0  0  0  0
    2.7321    0.9512    1.1340 H   0  0  0  0  0
    0.8309    1.7953   -1.1485 H   0  0  0  0  0
    1.6751    2.8763   -0.0513 H   0  0  0  0  0
    1.1351   -0.7123    1.8124 H   0  0  0  0  0
    0.8304   -2.0855    0.7820 H   0  0  0  0  0
    3.5150   -1.3962    1.0577 H   0  0  0  0  0
    4.0085   -0.9909   -0.5791 H   0  0  0  0  0
    3.5690   -3.7498    1.4070 H   0  0  0  0  0
    2.6779   -6.4892   -1.5246 H   0  0  0  0  0
    2.1997   -4.6966   -3.1964 H   0  0  0  0  0
    2.4178   -2.3146   -2.4857 H   0  0  0  0  0
   -1.2630   -2.4005   -0.0729 H   0  0  0  0  0
   -3.9851    0.9130   -0.5380 H   0  0  0  0  0
   -5.4937   -0.8867    0.2595 H   0  0  0  0  0
   -5.9827   -5.1910   -2.8769 H   0  0  0  0  0
   -3.9744   -6.1078   -4.0077 H   0  0  0  0  0
   -1.7794   -5.0020   -3.7319 H   0  0  0  0  0
   -1.5638   -2.9850   -2.3445 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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 15 16  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3586353

>  <PubChem CID>
122180289

>  <Formula>
C23H19ClN2OS

>  <Molecular Weight>
406.928000

>  <IUPAC Name>
7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC2=C(CN1CC3=CN=CC=C3)C=C(C=C2Cl)C4=CSC5=CC=CC=C54

>  <Isomeric SMILES>
C1COC2=C(CN1CC3=CN=CC=C3)C=C(C=C2Cl)C4=CSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C23H19ClN2OS/c24-21-11-17(20-15-28-22-6-2-1-5-19(20)22)10-18-14-26(8-9-27-23(18)21)13-16-4-3-7-25-12-16/h1-7,10-12,15H,8-9,13-14H2

>  <InChI Key>
ATEFYIZFSCUCFR-UHFFFAOYSA-N

