
 CHEMBL378125

 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.8314    1.1689   -0.7858 C   0  0  0  0  0
   -3.4492   -0.0229   -0.0419 C   0  0  0  0  0
   -2.4571   -1.1833    0.2967 C   0  0  0  0  0
   -1.0240   -0.6850    0.3194 C   0  0  0  0  0
   -0.6486    0.6376    0.2150 C   0  0  0  0  0
   -1.6343    1.7309   -0.0078 C   0  0  0  0  0
    0.7629    0.7042    0.3023 C   0  0  0  0  0
    1.2539   -0.6142    0.3515 C   0  0  0  0  0
    0.1331   -1.4501    0.3202 N   0  0  0  0  0
    0.1523   -2.9051    0.1505 C   0  0  0  0  0
    0.3098   -3.7170    1.4193 C   0  0  0  0  0
    0.2756   -5.1190    1.3055 C   0  0  0  0  0
    0.3927   -5.9356    2.4328 C   0  0  0  0  0
    0.5471   -5.3588    3.6893 C   0  0  0  0  0
    0.5923   -3.9746    3.8255 C   0  0  0  0  0
    0.4781   -3.1576    2.6963 C   0  0  0  0  0
    0.6776   -6.3616    5.0810 Cl  0  0  0  0  0
    2.6532   -0.8369    0.3981 C   0  0  0  0  0
    3.5196    0.2685    0.4053 C   0  0  0  0  0
    3.0339    1.5667    0.3653 C   0  0  0  0  0
    1.6616    1.7924    0.3076 C   0  0  0  0  0
    3.4794   -2.5419    0.4622 Br  0  0  0  0  0
   -2.8479   -1.8010    1.6494 C   0  0  0  0  0
   -4.1970   -2.4564    1.5966 C   0  0  0  0  0
   -4.6717   -3.0677    0.6545 O   0  0  0  0  0
   -4.8698   -2.3556    2.7573 O   0  0  0  0  0
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    0.3611   -7.0163    2.3226 H   0  0  0  0  0
    0.7144   -3.5213    4.8058 H   0  0  0  0  0
    0.5159   -2.0789    2.8380 H   0  0  0  0  0
    4.5969    0.1162    0.4429 H   0  0  0  0  0
    3.7219    2.4078    0.3734 H   0  0  0  0  0
    1.2840    2.8102    0.2696 H   0  0  0  0  0
   -2.8522   -1.0251    2.4268 H   0  0  0  0  0
   -2.1452   -2.5705    1.9675 H   0  0  0  0  0
   -5.7027   -2.8480    2.6011 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
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  7 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL378125

>  <PubChem CID>
15157538

>  <Formula>
C21H19BrClNO2

>  <Molecular Weight>
432.742000

>  <IUPAC Name>
2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC(C2=C(C1)C3=C(N2CC4=CC=C(C=C4)Cl)C(=CC=C3)Br)CC(=O)O

>  <Isomeric SMILES>
C1CC(C2=C(C1)C3=C(N2CC4=CC=C(C=C4)Cl)C(=CC=C3)Br)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H19BrClNO2/c22-18-6-2-5-17-16-4-1-3-14(11-19(25)26)20(16)24(21(17)18)12-13-7-9-15(23)10-8-13/h2,5-10,14H,1,3-4,11-12H2,(H,25,26)

>  <InChI Key>
BTWTZWMDGIJYTQ-UHFFFAOYSA-N

