
 netazepide

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.6936    0.1102   -3.8090 C   0  0  0  0  0
    6.5060    1.0876   -3.8556 C   0  0  0  0  0
    6.6518    1.9618   -5.1097 C   0  0  0  0  0
    5.2059    0.2783   -3.9296 C   0  0  0  0  0
    6.5186    1.9814   -2.5922 C   0  0  0  0  0
    7.4814    1.9832   -1.8206 O   0  0  0  0  0
    5.3038    2.8932   -2.3565 C   0  0  0  0  0
    5.5577    4.0068   -1.4392 N   0  0  0  0  0
    6.1208    5.2320   -1.9385 C   0  0  0  0  0
    7.0063    5.1937   -3.0309 C   0  0  0  0  0
    7.6583    6.3399   -3.4955 C   0  0  0  0  0
    7.4492    7.5586   -2.8695 C   0  0  0  0  0
    6.5557    7.6354   -1.8060 C   0  0  0  0  0
    5.8568    6.4946   -1.3687 C   0  0  0  0  0
    4.7836    6.6816   -0.3437 C   0  0  0  0  0
    4.6826    5.9522    0.7208 N   0  0  0  0  0
    5.6839    4.9104    0.9079 C   0  0  0  0  0
    5.3262    3.7635   -0.0752 C   0  0  0  0  0
    4.8667    2.6916    0.3373 O   0  0  0  0  0
    5.5604    4.4449    2.2698 N   0  0  0  0  0
    6.2861    5.0342    3.2774 C   0  0  0  0  0
    7.0331    5.9816    3.0716 O   0  0  0  0  0
    6.0317    4.4384    4.4939 N   0  0  0  0  0
    6.5726    4.7869    5.7516 C   0  0  0  0  0
    7.5401    5.7808    5.9384 C   0  0  0  0  0
    8.0083    6.1321    7.2173 C   0  0  0  0  0
    7.5482    5.3917    8.3096 C   0  0  0  0  0
    6.5964    4.3836    8.1406 C   0  0  0  0  0
    6.1035    4.0903    6.8687 C   0  0  0  0  0
    9.0037    7.1174    7.3209 N   0  0  0  0  0
    9.0586    7.9067    8.5390 C   0  0  0  0  0
    3.7415    7.7482   -0.5729 C   0  0  0  0  0
    2.7606    7.9817    0.3859 C   0  0  0  0  0
    1.8100    8.9701    0.1414 C   0  0  0  0  0
    1.8699    9.6960   -1.0423 C   0  0  0  0  0
    2.8738    9.3927   -1.9453 C   0  0  0  0  0
    3.7990    8.4302   -1.7449 N   0  0  0  0  0
    7.6351   -0.5447   -2.9324 H   0  0  0  0  0
    8.6488    0.6461   -3.7550 H   0  0  0  0  0
    7.7217   -0.5245   -4.7021 H   0  0  0  0  0
    7.5775    2.5473   -5.0770 H   0  0  0  0  0
    5.8225    2.6683   -5.2177 H   0  0  0  0  0
    6.6783    1.3509   -6.0190 H   0  0  0  0  0
    5.0712   -0.3339   -3.0308 H   0  0  0  0  0
    5.2069   -0.3914   -4.7975 H   0  0  0  0  0
    4.3274    0.9262   -4.0205 H   0  0  0  0  0
    4.4977    2.2659   -1.9590 H   0  0  0  0  0
    4.9473    3.3100   -3.3025 H   0  0  0  0  0
    7.2725    4.2636   -3.5150 H   0  0  0  0  0
    8.3523    6.2679   -4.3299 H   0  0  0  0  0
    7.9675    8.4496   -3.2133 H   0  0  0  0  0
    6.3828    8.6019   -1.3367 H   0  0  0  0  0
    6.7156    5.2448    0.7485 H   0  0  0  0  0
    5.2051    3.5068    2.3771 H   0  0  0  0  0
    5.3135    3.7327    4.4894 H   0  0  0  0  0
    7.9449    6.3169    5.0865 H   0  0  0  0  0
    7.9312    5.5769    9.3082 H   0  0  0  0  0
    6.2461    3.8227    9.0030 H   0  0  0  0  0
    5.3597    3.3054    6.7653 H   0  0  0  0  0
    9.0214    7.7004    6.4854 H   0  0  0  0  0
    9.4066    7.3115    9.3887 H   0  0  0  0  0
    8.0849    8.3507    8.7721 H   0  0  0  0  0
    9.7731    8.7249    8.4024 H   0  0  0  0  0
    2.7328    7.4085    1.3072 H   0  0  0  0  0
    1.0324    9.1720    0.8727 H   0  0  0  0  0
    1.1509   10.4791   -1.2562 H   0  0  0  0  0
    2.9653    9.9343   -2.8830 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 36 67  1  0  0  0
M  END

>  <Chemical Name>
netazepide

>  <PubChem CID>
9870520

>  <Formula>
C28H30N6O3

>  <Molecular Weight>
498.587000

>  <IUPAC Name>
1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC(=CC=C3)NC)C4=CC=CC=N4

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC(=CC=C3)NC)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1

>  <InChI Key>
YDZYKNJZCVIKPP-VWLOTQADSA-N

