
 CHEMBL194442

 56 62  0  0  0  0  0  0  0  0999 V2000
    1.3702    0.3614   -0.6183 C   0  0  0  0  0
    2.8831    0.1993   -0.6508 C   0  0  0  0  0
    3.1221   -1.2105   -0.8314 O   0  0  0  0  0
    1.8823   -1.9244   -0.5912 C   0  0  0  0  0
    0.9210   -0.9161    0.0799 C   0  0  0  0  0
    0.9660   -0.9076    1.5983 C   0  0  0  0  0
    1.2537    0.2217    2.3794 C   0  0  0  0  0
    1.2247    0.1565    3.7776 C   0  0  0  0  0
    0.8898   -1.0318    4.4217 C   0  0  0  0  0
    0.5845   -2.1596    3.6678 C   0  0  0  0  0
    0.6369   -2.0920    2.2742 C   0  0  0  0  0
    0.2936   -3.2200    1.5642 O   0  0  0  0  0
    1.3762   -3.8615    1.0100 C   0  0  0  0  0
    2.1726   -3.2753    0.0182 C   0  0  0  0  0
    3.2435   -4.0365   -0.4932 C   0  0  0  0  0
    3.4984   -5.3268   -0.0245 C   0  0  0  0  0
    2.6862   -5.8974    0.9497 C   0  0  0  0  0
    1.6180   -5.1646    1.4622 C   0  0  0  0  0
    4.9457   -6.3144   -0.7342 Br  0  0  0  0  0
    3.5688    0.9950   -1.7639 C   0  0  0  0  0
    3.3377    2.4379   -1.6239 N   0  0  0  0  0
    4.1919    3.1082   -0.8332 C   0  0  0  0  0
    4.6640    3.8170   -1.8925 C   0  0  0  0  0
    3.8836    3.1679   -2.7390 O   0  0  0  0  0
    5.6530    4.7387   -1.8133 C   0  0  0  0  0
    6.1777    4.9305   -0.5274 C   0  0  0  0  0
    5.7023    4.2037    0.6143 C   0  0  0  0  0
    4.6699    3.2544    0.4288 C   0  0  0  0  0
    6.2887    4.4384    1.9563 C   0  0  0  0  0
    6.6716    5.7266    2.3742 C   0  0  0  0  0
    7.2361    5.9485    3.6349 C   0  0  0  0  0
    7.4197    4.8862    4.5134 C   0  0  0  0  0
    7.0429    3.6031    4.1303 C   0  0  0  0  0
    6.4890    3.3826    2.8646 C   0  0  0  0  0
    0.9750    0.3569   -1.6436 H   0  0  0  0  0
    1.0386    1.2956   -0.1588 H   0  0  0  0  0
    3.3194    0.4685    0.3173 H   0  0  0  0  0
    1.4768   -2.1325   -1.5927 H   0  0  0  0  0
   -0.1184   -1.1371   -0.1980 H   0  0  0  0  0
    1.5014    1.1792    1.9308 H   0  0  0  0  0
    1.4550    1.0431    4.3640 H   0  0  0  0  0
    0.8598   -1.0755    5.5068 H   0  0  0  0  0
    0.3107   -3.0884    4.1592 H   0  0  0  0  0
    3.8774   -3.6124   -1.2704 H   0  0  0  0  0
    2.8727   -6.9042    1.3123 H   0  0  0  0  0
    0.9751   -5.6027    2.2211 H   0  0  0  0  0
    3.1719    0.6647   -2.7330 H   0  0  0  0  0
    4.6406    0.7515   -1.7920 H   0  0  0  0  0
    6.0269    5.2677   -2.6782 H   0  0  0  0  0
    6.9933    5.6430   -0.4118 H   0  0  0  0  0
    4.2595    2.6812    1.2505 H   0  0  0  0  0
    6.5237    6.5849    1.7218 H   0  0  0  0  0
    7.5281    6.9536    3.9281 H   0  0  0  0  0
    7.8557    5.0576    5.4939 H   0  0  0  0  0
    7.1847    2.7686    4.8120 H   0  0  0  0  0
    6.2274    2.3625    2.5916 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
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 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 28  1  0  0  0
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 28 51  1  0  0  0
 29 30  2  0  0  0
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 31 53  1  0  0  0
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 33 34  2  0  0  0
 33 55  1  0  0  0
 34 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL194442

>  <PubChem CID>
44402544

>  <Formula>
C29H22BrNO3

>  <Molecular Weight>
512.403000

>  <IUPAC Name>


>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C(OC2C1C3=CC=CC=C3OC4=C2C=C(C=C4)Br)CN5C6=C(O5)C=CC(=C6)C7=CC=CC=C7

>  <Isomeric SMILES>
C1[C@H](O[C@H]2[C@@H]1C3=CC=CC=C3OC4=C2C=C(C=C4)Br)CN5C6=C(O5)C=CC(=C6)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C29H22BrNO3/c30-20-11-13-27-24(15-20)29-23(22-8-4-5-9-26(22)33-27)16-21(32-29)17-31-25-14-19(10-12-28(25)34-31)18-6-2-1-3-7-18/h1-15,21,23,29H,16-17H2/t21-,23-,29-/m0/s1

>  <InChI Key>
DAXVXFQMYFUFSM-PLIGCNLOSA-N

