
 CHEMBL463274

 82 87  0  0  0  0  0  0  0  0999 V2000
    1.5975    0.0107   -1.3095 C   0  0  0  0  0
    2.8729   -0.8179   -1.1018 C   0  0  0  0  0
    3.0281   -1.7780   -2.2891 C   0  0  0  0  0
    4.1367    0.0755   -0.9365 C   0  0  0  0  0
    5.4057   -0.7343   -0.7330 C   0  0  0  0  0
    6.2305   -0.8482   -1.6444 O   0  0  0  0  0
    5.5952   -1.4696    0.3956 N   0  0  0  0  0
    4.9083   -1.4597    1.6185 C   0  0  0  0  0
    4.1271   -0.4072    2.1133 C   0  0  0  0  0
    3.5146   -0.5636    3.3807 C   0  0  0  0  0
    3.6802   -1.7082    4.1742 C   0  0  0  0  0
    4.4448   -2.7414    3.6387 C   0  0  0  0  0
    5.0716   -2.6119    2.3971 C   0  0  0  0  0
    2.9857   -1.8060    5.3845 N   0  0  0  0  0
    3.4703   -2.6834    6.4616 C   0  0  0  0  0
    4.5972   -1.9807    7.2269 C   0  0  0  0  0
    5.2482   -2.8478    8.3039 C   0  0  0  0  0
    4.3823   -3.0062    9.5482 C   0  0  0  0  0
    3.3257   -4.1056    9.4922 C   0  0  0  0  0
    2.5624   -4.3127    8.1875 C   0  0  0  0  0
    2.2805   -3.0580    7.3613 C   0  0  0  0  0
    3.9545    0.8858    1.4417 C   0  0  0  0  0
    3.6501    2.0140    2.0631 N   0  0  0  0  0
    3.4613    2.9578    1.0919 C   0  0  0  0  0
    3.7049    2.4262   -0.1674 C   0  0  0  0  0
    4.0080    1.1026    0.0822 N   0  0  0  0  0
    3.5645    3.1756   -1.3431 C   0  0  0  0  0
    3.0458    4.4657   -1.2096 C   0  0  0  0  0
    2.7192    4.9874    0.0481 C   0  0  0  0  0
    3.0179    4.2796    1.2201 C   0  0  0  0  0
    2.0284    6.2977    0.1000 C   0  0  0  0  0
    2.4974    7.2057   -0.5896 O   0  0  0  0  0
    0.8692    6.4490    0.8711 N   0  0  0  0  0
    0.0536    5.3502    1.3936 C   0  0  0  0  0
   -1.2016    5.0775    0.5673 C   0  0  0  0  0
   -2.2844    6.1344    0.7872 C   0  0  0  0  0
   -2.1848    7.3859    0.0314 N   0  0  0  0  0
   -0.8259    7.8592   -0.2951 C   0  0  0  0  0
    0.2135    7.7594    0.8388 C   0  0  0  0  0
   -3.0115    7.3501   -1.1756 C   0  0  0  0  0
    1.3644    0.6157   -0.4279 H   0  0  0  0  0
    0.7348   -0.6410   -1.4849 H   0  0  0  0  0
    1.6938    0.6788   -2.1719 H   0  0  0  0  0
    2.7216   -1.4303   -0.2056 H   0  0  0  0  0
    3.2026   -1.2298   -3.2213 H   0  0  0  0  0
    2.1246   -2.3837   -2.4191 H   0  0  0  0  0
    3.8622   -2.4699   -2.1377 H   0  0  0  0  0
    4.2929    0.6068   -1.8849 H   0  0  0  0  0
    6.3579   -2.1317    0.2956 H   0  0  0  0  0
    2.9014    0.2538    3.7618 H   0  0  0  0  0
    4.5682   -3.6855    4.1585 H   0  0  0  0  0
    5.6620   -3.4497    2.0341 H   0  0  0  0  0
    2.6787   -0.8982    5.7284 H   0  0  0  0  0
    3.8531   -3.6180    6.0430 H   0  0  0  0  0
    4.2281   -1.0461    7.6704 H   0  0  0  0  0
    5.3803   -1.6828    6.5184 H   0  0  0  0  0
    5.5410   -3.8227    7.8982 H   0  0  0  0  0
    6.1760   -2.3455    8.6064 H   0  0  0  0  0
    5.0397   -3.2299   10.3984 H   0  0  0  0  0
    3.9021   -2.0503    9.7907 H   0  0  0  0  0
    3.7972   -5.0614    9.7570 H   0  0  0  0  0
    2.6018   -3.9095   10.2938 H   0  0  0  0  0
    3.0970   -5.0479    7.5724 H   0  0  0  0  0
    1.6053   -4.7890    8.4370 H   0  0  0  0  0
    1.4176   -3.2792    6.7184 H   0  0  0  0  0
    1.9773   -2.2205    8.0007 H   0  0  0  0  0
    3.7835    2.7681   -2.3251 H   0  0  0  0  0
    2.8640    5.0629   -2.1035 H   0  0  0  0  0
    2.8193    4.6932    2.2017 H   0  0  0  0  0
   -0.2016    5.5947    2.4307 H   0  0  0  0  0
    0.6139    4.4190    1.4256 H   0  0  0  0  0
   -0.9635    4.9633   -0.4967 H   0  0  0  0  0
   -1.6088    4.1138    0.8991 H   0  0  0  0  0
   -3.2604    5.6648    0.6009 H   0  0  0  0  0
   -2.3147    6.3949    1.8532 H   0  0  0  0  0
   -0.4428    7.3426   -1.1855 H   0  0  0  0  0
   -0.9161    8.9203   -0.5609 H   0  0  0  0  0
    0.9744    8.5336    0.6826 H   0  0  0  0  0
   -0.2341    7.9610    1.8188 H   0  0  0  0  0
   -2.9972    8.3194   -1.6856 H   0  0  0  0  0
   -4.0590    7.1521   -0.9213 H   0  0  0  0  0
   -2.6754    6.5808   -1.8802 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 48  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 20 64  1  0  0  0
 21 65  1  0  0  0
 21 66  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  2  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 28 68  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 30 69  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 39  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
 35 73  1  0  0  0
 36 37  1  0  0  0
 36 74  1  0  0  0
 36 75  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 38 77  1  0  0  0
 39 78  1  0  0  0
 39 79  1  0  0  0
 40 80  1  0  0  0
 40 81  1  0  0  0
 40 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL463274

>  <PubChem CID>
136233390

>  <Formula>
C32H42N6O2

>  <Molecular Weight>
542.728000

>  <IUPAC Name>
2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NC3CCCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCCN(CC6)C

>  <Isomeric SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NC3CCCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCCN(CC6)C

>  <InChI Std. ID>
InChI=1S/C32H42N6O2/c1-21(2)29-31(39)35-26-13-12-24(33-23-9-6-4-5-7-10-23)20-25(26)30-34-27-19-22(11-14-28(27)38(29)30)32(40)37-16-8-15-36(3)17-18-37/h11-14,19-21,23,29,33H,4-10,15-18H2,1-3H3,(H,35,39)

>  <InChI Key>
MZUNJRMUTJBHGB-UHFFFAOYSA-N

