
 CHEMBL597702

 66 70  0  0  0  0  0  0  0  0999 V2000
    6.7953   -0.5464   -2.3618 C   0  0  0  0  0
    6.1240    0.6742   -1.8990 N   0  0  0  0  0
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    5.1451    5.7307    6.4923 C   0  0  0  0  0
    5.9226    4.7900    5.8102 C   0  0  0  0  0
    3.4207    6.1977    8.0280 F   0  0  0  0  0
    4.4885    1.7230    7.1521 F   0  0  0  0  0
    0.5689    4.8371   -1.5857 O   0  0  0  0  0
    2.2447    6.6169   -3.3205 Cl  0  0  0  0  0
    6.7822   -1.3151   -1.5811 H   0  0  0  0  0
    7.8509   -0.3480   -2.5785 H   0  0  0  0  0
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    6.6728    5.1498    5.1104 H   0  0  0  0  0
    0.1053    4.2198   -0.9980 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL597702

>  <PubChem CID>
46231645

>  <Formula>
C31H29ClF2N2O

>  <Molecular Weight>
519.033000

>  <IUPAC Name>
(5R)-5-[4-[(N-benzyl-2,4-difluoroanilino)methyl]phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)CN(CC4=CC=CC=C4)C5=C(C=C(C=C5)F)F)O)Cl

>  <Isomeric SMILES>
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=C(C=C3)CN(CC4=CC=CC=C4)C5=C(C=C(C=C5)F)F)O)Cl

>  <InChI Std. ID>
InChI=1S/C31H29ClF2N2O/c1-35-14-13-24-15-28(32)31(37)17-26(24)27(20-35)23-9-7-22(8-10-23)19-36(18-21-5-3-2-4-6-21)30-12-11-25(33)16-29(30)34/h2-12,15-17,27,37H,13-14,18-20H2,1H3/t27-/m1/s1

>  <InChI Key>
AWUWWSPJQVWBIM-HHHXNRCGSA-N

