
 CHEMBL3945633

 45 48  0  0  0  0  0  0  0  0999 V2000
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    2.0465    1.2994    0.2773 C   0  0  0  0  0
    2.2256   -0.1241   -0.2651 C   0  0  0  0  0
    3.5531   -0.6912   -0.0538 N   0  0  0  0  0
    4.7240    0.0216    0.1391 C   0  0  0  0  0
    5.6387   -0.9297    0.5554 C   0  0  0  0  0
    5.0953   -2.1853    0.4642 N   0  0  0  0  0
    3.8520   -2.0425    0.0418 C   0  0  0  0  0
    2.9550   -3.1793   -0.2228 C   0  0  0  0  0
    1.9877   -3.1685   -1.2346 C   0  0  0  0  0
    1.1701   -4.2801   -1.4417 C   0  0  0  0  0
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    3.1109   -4.3555    0.5326 C   0  0  0  0  0
    0.3094   -6.7997   -0.9335 Cl  0  0  0  0  0
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    7.0101   -0.7131    0.9873 C   0  0  0  0  0
    7.3883    0.4162    1.7177 C   0  0  0  0  0
    8.7204    0.5689    2.0920 C   0  0  0  0  0
    9.6690   -0.3485    1.7999 N   0  0  0  0  0
    9.2771   -1.4497    1.1230 C   0  0  0  0  0
    7.9787   -1.6744    0.7015 C   0  0  0  0  0
    9.1472    1.7846    2.8597 C   0  0  0  0  0
    4.8679    1.5000   -0.0778 C   0  0  0  0  0
    3.8915    2.0631   -1.1068 C   0  0  0  0  0
    2.5799    2.3031   -0.5943 O   0  0  0  0  0
    0.4311    2.6533    0.7857 H   0  0  0  0  0
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    2.0436   -0.1515   -1.3443 H   0  0  0  0  0
    1.8592   -2.3206   -1.8976 H   0  0  0  0  0
    2.4453   -6.3710    0.9097 H   0  0  0  0  0
    3.8851   -4.4046    1.2989 H   0  0  0  0  0
    6.6631    1.1657    2.0109 H   0  0  0  0  0
   10.0624   -2.1722    0.9219 H   0  0  0  0  0
    7.7271   -2.5817    0.1620 H   0  0  0  0  0
    8.8728    2.6929    2.3135 H   0  0  0  0  0
   10.2319    1.7926    3.0061 H   0  0  0  0  0
    8.6670    1.7983    3.8429 H   0  0  0  0  0
    4.7533    2.0208    0.8793 H   0  0  0  0  0
    5.8829    1.6932   -0.4455 H   0  0  0  0  0
    4.2608    3.0346   -1.4529 H   0  0  0  0  0
    3.8174    1.4239   -1.9946 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3945633

>  <PubChem CID>
134145870

>  <Formula>
C20H19ClFN3O

>  <Molecular Weight>
371.840000

>  <IUPAC Name>
(6S)-3-(4-chloro-3-fluorophenyl)-6-methyl-1-(2-methylpyridin-4-yl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN2C(=C(N=C2C3=CC(=C(C=C3)Cl)F)C4=CC(=NC=C4)C)CCO1

>  <Isomeric SMILES>
C[C@H]1CN2C(=C(N=C2C3=CC(=C(C=C3)Cl)F)C4=CC(=NC=C4)C)CCO1

>  <InChI Std. ID>
InChI=1S/C20H19ClFN3O/c1-12-9-14(5-7-23-12)19-18-6-8-26-13(2)11-25(18)20(24-19)15-3-4-16(21)17(22)10-15/h3-5,7,9-10,13H,6,8,11H2,1-2H3/t13-/m0/s1

>  <InChI Key>
ATMHOFAAZQHBFU-ZDUSSCGKSA-N

