
 CHEMBL519302

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.2847   -1.6716   -2.0500 C   0  0  0  0  0
    3.6994   -1.2879   -1.7583 C   0  0  0  0  0
    4.2879   -0.0286   -1.8747 C   0  0  0  0  0
    5.6773   -0.2531   -1.7059 C   0  0  0  0  0
    5.9121   -1.5621   -1.3002 C   0  0  0  0  0
    4.6552   -2.1651   -1.2489 N   0  0  0  0  0
    4.3635   -3.5221   -0.7776 C   0  0  0  0  0
    3.8969   -3.5721    0.6597 C   0  0  0  0  0
    2.5308   -3.5083    0.9802 C   0  0  0  0  0
    2.1017   -3.6030    2.3062 C   0  0  0  0  0
    3.0349   -3.7761    3.3244 C   0  0  0  0  0
    4.3932   -3.8421    3.0271 C   0  0  0  0  0
    4.8238   -3.7337    1.7022 C   0  0  0  0  0
    2.5041   -3.9212    4.9548 Cl  0  0  0  0  0
    7.2068   -2.1931   -0.9860 C   0  0  0  0  0
    7.6110   -3.3947   -1.5799 C   0  0  0  0  0
    8.8777   -3.9324   -1.3263 C   0  0  0  0  0
    9.7798   -3.2485   -0.5153 C   0  0  0  0  0
    9.4066   -2.0420    0.0690 C   0  0  0  0  0
    8.1240   -1.5340   -0.1467 C   0  0  0  0  0
    6.9971    1.0448   -2.0921 Br  0  0  0  0  0
    3.5679    1.2202   -2.1570 C   0  0  0  0  0
    2.5783    1.2776   -2.8791 O   0  0  0  0  0
    4.0552    2.3060   -1.4562 N   0  0  0  0  0
    3.4703    3.6354   -1.5433 C   0  0  0  0  0
    3.6648    4.4349   -0.2314 C   0  0  0  0  0
    5.1522    4.7765   -0.0108 C   0  0  0  0  0
    5.6888    5.5986   -1.1935 C   0  0  0  0  0
    4.8857    6.9050   -1.3042 C   0  0  0  0  0
    3.3973    6.5862   -1.5301 C   0  0  0  0  0
    2.8750    5.7554   -0.3438 C   0  0  0  0  0
    3.2460    5.7741   -2.8302 C   0  0  0  0  0
    4.0366    4.4534   -2.7287 C   0  0  0  0  0
    5.5211    4.7968   -2.4935 C   0  0  0  0  0
    1.6528   -1.5091   -1.1675 H   0  0  0  0  0
    2.1956   -2.7098   -2.3672 H   0  0  0  0  0
    1.8750   -1.0761   -2.8692 H   0  0  0  0  0
    5.2478   -4.1493   -0.8915 H   0  0  0  0  0
    3.6179   -3.9673   -1.4420 H   0  0  0  0  0
    1.7824   -3.4001    0.1998 H   0  0  0  0  0
    1.0395   -3.5510    2.5351 H   0  0  0  0  0
    5.1224   -3.9857    3.8206 H   0  0  0  0  0
    5.8898   -3.7951    1.4864 H   0  0  0  0  0
    6.9578   -3.9171   -2.2728 H   0  0  0  0  0
    9.1696   -4.8727   -1.7850 H   0  0  0  0  0
   10.7801   -3.6463   -0.3512 H   0  0  0  0  0
   10.1144   -1.4880    0.6766 H   0  0  0  0  0
    7.8576   -0.5888    0.3247 H   0  0  0  0  0
    4.9051    2.1750   -0.9281 H   0  0  0  0  0
    2.3931    3.4923   -1.7048 H   0  0  0  0  0
    3.2931    3.8556    0.6223 H   0  0  0  0  0
    5.7462    3.8637    0.1128 H   0  0  0  0  0
    5.2667    5.3464    0.9202 H   0  0  0  0  0
    6.7482    5.8287   -1.0337 H   0  0  0  0  0
    5.0082    7.4993   -0.3901 H   0  0  0  0  0
    5.2700    7.5121   -2.1323 H   0  0  0  0  0
    2.8284    7.5194   -1.6082 H   0  0  0  0  0
    1.8066    5.5439   -0.4766 H   0  0  0  0  0
    2.9711    6.3293    0.5863 H   0  0  0  0  0
    2.1862    5.5629   -3.0179 H   0  0  0  0  0
    3.6087    6.3617   -3.6822 H   0  0  0  0  0
    3.9353    3.8906   -3.6632 H   0  0  0  0  0
    5.9052    5.3780   -3.3414 H   0  0  0  0  0
    6.1211    3.8852   -2.4478 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 34  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL519302

>  <PubChem CID>
44570767

>  <Formula>
C29H30BrClN2O

>  <Molecular Weight>
537.926000

>  <IUPAC Name>
N-(2-adamantyl)-4-bromo-1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylpyrrole-3-carboxamide

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)Br)C(=O)NC4C5CC6CC(C5)CC4C6

>  <Isomeric SMILES>
CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)Br)C(=O)NC4C5CC6CC(C5)CC4C6

>  <InChI Std. ID>
InChI=1S/C29H30BrClN2O/c1-17-25(29(34)32-27-22-12-19-11-20(14-22)15-23(27)13-19)26(30)28(21-5-3-2-4-6-21)33(17)16-18-7-9-24(31)10-8-18/h2-10,19-20,22-23,27H,11-16H2,1H3,(H,32,34)

>  <InChI Key>
ARAMNTUIECTTLT-UHFFFAOYSA-N

