
 CHEMBL355319

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.3449    4.0685   -2.0651 C   0  0  0  0  0
    3.5791    3.0322   -1.2381 C   0  0  0  0  0
    2.4061    3.6786   -0.4933 C   0  0  0  0  0
    3.0208    1.9459   -2.1687 C   0  0  0  0  0
    4.5435    2.3426   -0.3971 O   0  0  0  0  0
    4.9554    2.8608    0.7945 C   0  0  0  0  0
    4.3914    3.7442    1.4238 O   0  0  0  0  0
    6.2387    2.1523    1.2193 C   0  0  0  0  0
    6.7928    2.7254    2.4515 N   0  0  0  0  0
    6.4083    2.1619    3.7068 C   0  0  0  0  0
    6.3680    0.7672    3.8637 C   0  0  0  0  0
    6.0106    0.1868    5.0832 C   0  0  0  0  0
    5.6845    0.9915    6.1672 C   0  0  0  0  0
    5.7164    2.3766    6.0327 C   0  0  0  0  0
    6.0736    2.9732    4.8107 C   0  0  0  0  0
    6.0226    4.4743    4.7014 C   0  0  0  0  0
    7.4108    5.0908    4.5843 C   0  0  0  0  0
    8.2834    4.4938    3.4799 C   0  0  0  0  0
    7.4529    3.9522    2.2938 C   0  0  0  0  0
    7.3717    4.6009    1.2456 O   0  0  0  0  0
    9.1903    3.4526    3.9880 N   0  0  0  0  0
   10.2488    3.0715    3.1813 C   0  0  0  0  0
   10.5170    3.6640    2.1468 O   0  0  0  0  0
   10.8990    1.9746    3.6975 N   0  0  0  0  0
   11.9281    1.2155    3.0737 C   0  0  0  0  0
   12.2236    1.3919    1.7135 C   0  0  0  0  0
   13.2378    0.6672    1.0949 C   0  0  0  0  0
   13.9710   -0.2575    1.8249 C   0  0  0  0  0
   13.6915   -0.4834    3.1778 C   0  0  0  0  0
   14.4461   -1.4378    3.8794 C   0  0  0  0  0
   14.1966   -1.7055    5.2217 C   0  0  0  0  0
   13.1871   -1.0203    5.8807 C   0  0  0  0  0
   12.4312   -0.0612    5.1979 C   0  0  0  0  0
   12.6568    0.2429    3.8296 C   0  0  0  0  0
    5.1618    3.5948   -2.6227 H   0  0  0  0  0
    4.8106    4.8205   -1.4180 H   0  0  0  0  0
    3.6915    4.5811   -2.7781 H   0  0  0  0  0
    2.7091    4.5962    0.0220 H   0  0  0  0  0
    1.9900    2.9985    0.2571 H   0  0  0  0  0
    1.6072    3.9667   -1.1853 H   0  0  0  0  0
    3.8245    1.4526   -2.7269 H   0  0  0  0  0
    2.3022    2.3557   -2.8860 H   0  0  0  0  0
    2.5210    1.1620   -1.5873 H   0  0  0  0  0
    6.9772    2.2833    0.4187 H   0  0  0  0  0
    6.0295    1.0861    1.3192 H   0  0  0  0  0
    6.6585    0.0992    3.0572 H   0  0  0  0  0
    5.9901   -0.8956    5.1845 H   0  0  0  0  0
    5.3958    0.5427    7.1147 H   0  0  0  0  0
    5.4391    2.9938    6.8856 H   0  0  0  0  0
    5.3937    4.7570    3.8480 H   0  0  0  0  0
    5.5197    4.9056    5.5765 H   0  0  0  0  0
    7.2723    6.1611    4.3805 H   0  0  0  0  0
    7.9305    5.0295    5.5494 H   0  0  0  0  0
    8.9257    5.2937    3.0874 H   0  0  0  0  0
    8.7640    2.7030    4.5137 H   0  0  0  0  0
   10.7358    1.8176    4.6769 H   0  0  0  0  0
   11.6734    2.0923    1.0932 H   0  0  0  0  0
   13.4532    0.8307    0.0419 H   0  0  0  0  0
   14.7632   -0.8075    1.3215 H   0  0  0  0  0
   15.2417   -1.9860    3.3783 H   0  0  0  0  0
   14.7901   -2.4484    5.7481 H   0  0  0  0  0
   12.9850   -1.2271    6.9283 H   0  0  0  0  0
   11.6564    0.4412    5.7673 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 34  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL355319

>  <PubChem CID>
44210427

>  <Formula>
C27H29N3O4

>  <Molecular Weight>
459.546000

>  <IUPAC Name>
tert-butyl 2-[3-(naphthalen-1-ylcarbamoylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)OC(=O)CN1C2=CC=CC=C2CCC(C1=O)NC(=O)NC3=CC=CC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)(C)OC(=O)CN1C2=CC=CC=C2CCC(C1=O)NC(=O)NC3=CC=CC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C27H29N3O4/c1-27(2,3)34-24(31)17-30-23-14-7-5-10-19(23)15-16-22(25(30)32)29-26(33)28-21-13-8-11-18-9-4-6-12-20(18)21/h4-14,22H,15-17H2,1-3H3,(H2,28,29,33)

>  <InChI Key>
ASWMJVZBNJCXGG-UHFFFAOYSA-N

