
 CHEMBL119318

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.8322    1.8840    0.4601 C   0  0  0  0  0
    2.5948    0.7852   -0.1453 N   0  0  0  0  0
    1.8783    0.3549   -1.3546 C   0  0  0  0  0
    4.0028    1.1731   -0.4379 C   0  0  0  0  0
    4.8235    0.0957   -1.1891 C   0  0  0  0  0
    4.8435   -1.2868   -0.5373 C   0  0  0  0  0
    5.5775   -1.2951    0.7916 C   0  0  0  0  0
    4.8843   -0.5573    1.8507 N   0  0  0  0  0
    5.1616    0.8336    1.8699 C   0  0  0  0  0
    5.8655    1.3794    2.9564 C   0  0  0  0  0
    6.1557    2.7426    3.0072 C   0  0  0  0  0
    5.7629    3.5724    1.9643 C   0  0  0  0  0
    5.0915    3.0378    0.8649 C   0  0  0  0  0
    4.7849    1.6616    0.7892 C   0  0  0  0  0
    4.2545   -1.3033    2.8665 C   0  0  0  0  0
    4.1936   -2.5373    2.8162 O   0  0  0  0  0
    3.6475   -0.6736    4.0840 C   0  0  0  0  0
    3.6479   -1.4278    5.2684 C   0  0  0  0  0
    3.2147   -0.8729    6.4786 C   0  0  0  0  0
    2.7931    0.4590    6.5374 C   0  0  0  0  0
    2.6937    1.1756    5.3429 C   0  0  0  0  0
    3.0905    0.6028    4.1262 C   0  0  0  0  0
    2.5238    1.0051    7.8115 N   0  0  0  0  0
    2.3576    2.3468    8.1032 C   0  0  0  0  0
    2.3754    3.2770    7.3041 O   0  0  0  0  0
    2.2153    2.6956    9.5455 C   0  0  0  0  0
    2.7277    3.9295    9.9731 C   0  0  0  0  0
    2.5969    4.3141   11.3048 C   0  0  0  0  0
    1.9539    3.4847   12.2193 C   0  0  0  0  0
    1.4379    2.2647   11.7868 C   0  0  0  0  0
    1.5599    1.8618   10.4562 C   0  0  0  0  0
    0.6279    1.2421   12.9099 Cl  0  0  0  0  0
    3.2308    5.8269   11.8231 Cl  0  0  0  0  0
    2.2554    2.2006    1.4160 H   0  0  0  0  0
    0.8096    1.5581    0.6845 H   0  0  0  0  0
    1.7772    2.7590   -0.1970 H   0  0  0  0  0
    0.8394    0.0976   -1.1169 H   0  0  0  0  0
    2.3090   -0.5520   -1.7880 H   0  0  0  0  0
    1.8683    1.1361   -2.1238 H   0  0  0  0  0
    3.9565    2.0195   -1.1401 H   0  0  0  0  0
    4.4320   -0.0141   -2.2083 H   0  0  0  0  0
    5.8570    0.4469   -1.3172 H   0  0  0  0  0
    5.3617   -1.9726   -1.2189 H   0  0  0  0  0
    3.8301   -1.6810   -0.4098 H   0  0  0  0  0
    6.5889   -0.8816    0.6759 H   0  0  0  0  0
    5.7260   -2.3364    1.0991 H   0  0  0  0  0
    6.1991    0.7426    3.7724 H   0  0  0  0  0
    6.6849    3.1540    3.8622 H   0  0  0  0  0
    5.9773    4.6377    2.0058 H   0  0  0  0  0
    4.7904    3.7113    0.0647 H   0  0  0  0  0
    4.0126   -2.4543    5.2574 H   0  0  0  0  0
    3.2598   -1.4873    7.3738 H   0  0  0  0  0
    2.3227    2.1959    5.3192 H   0  0  0  0  0
    2.9869    1.1964    3.2253 H   0  0  0  0  0
    2.6293    0.3654    8.5899 H   0  0  0  0  0
    3.2262    4.5878    9.2629 H   0  0  0  0  0
    1.8483    3.7920   13.2563 H   0  0  0  0  0
    1.1148    0.9227   10.1381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL119318

>  <PubChem CID>
10838492

>  <Formula>
C26H25Cl2N3O2

>  <Molecular Weight>
482.405000

>  <IUPAC Name>
3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)C1CCCN(C2=CC=CC=C12)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
CN(C)C1CCCN(C2=CC=CC=C12)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C26H25Cl2N3O2/c1-30(2)23-8-5-13-31(24-7-4-3-6-22(23)24)26(33)17-9-11-21(12-10-17)29-25(32)18-14-19(27)16-20(28)15-18/h3-4,6-7,9-12,14-16,23H,5,8,13H2,1-2H3,(H,29,32)

>  <InChI Key>
DTXYGININMLAPB-UHFFFAOYSA-N

