
 CHEMBL338391

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.9565    0.2375   -0.4840 C   0  0  0  0  0
    2.3490    0.2299   -0.0165 N   0  0  0  0  0
    3.0460   -1.0864   -0.1990 C   0  0  0  0  0
    4.5829   -1.0009   -0.3341 C   0  0  0  0  0
    5.1832   -0.6568    0.9569 N   0  0  0  0  0
    4.9916    0.5566    1.3668 C   0  0  0  0  0
    4.3304    1.6171    0.5480 C   0  0  0  0  0
    5.0479    2.8276    0.4218 C   0  0  0  0  0
    4.4941    3.9160   -0.2378 C   0  0  0  0  0
    3.2253    3.7972   -0.7784 C   0  0  0  0  0
    2.5330    2.5813   -0.6895 C   0  0  0  0  0
    3.0658    1.4349   -0.0565 C   0  0  0  0  0
    5.4865    0.9228    2.7363 C   0  0  0  0  0
    4.8458    1.9084    3.5004 C   0  0  0  0  0
    5.3359    2.2479    4.7632 C   0  0  0  0  0
    6.4554    1.5943    5.2757 C   0  0  0  0  0
    7.0822    0.5949    4.5315 C   0  0  0  0  0
    6.5975    0.2559    3.2661 C   0  0  0  0  0
    2.6122   -2.0330    0.9465 C   0  0  0  0  0
    3.0932   -3.4696    0.7661 C   0  0  0  0  0
    2.5741   -4.3076    1.8327 N   0  0  0  0  0
    2.3429   -5.6549    1.6589 C   0  0  0  0  0
    2.4977   -6.2486    0.5976 O   0  0  0  0  0
    1.9014   -6.3952    2.8755 C   0  0  0  0  0
    1.1770   -5.7615    3.8971 C   0  0  0  0  0
    0.7805   -6.4797    5.0298 C   0  0  0  0  0
    1.1026   -7.8398    5.1348 C   0  0  0  0  0
    1.8076   -8.4861    4.1102 C   0  0  0  0  0
    2.2000   -7.7609    2.9798 C   0  0  0  0  0
    0.6925   -8.5928    6.3276 N   0  0  0  0  0
    1.0038   -9.7903    6.3892 O   0  0  0  0  0
    0.0627   -7.9833    7.2041 O   0  0  0  0  0
    0.3667    0.9932    0.0469 H   0  0  0  0  0
    0.4627   -0.7211   -0.2967 H   0  0  0  0  0
    0.9048    0.4144   -1.5642 H   0  0  0  0  0
    2.6853   -1.5096   -1.1470 H   0  0  0  0  0
    4.9801   -1.9766   -0.6361 H   0  0  0  0  0
    4.8933   -0.3133   -1.1311 H   0  0  0  0  0
    6.0436    2.9246    0.8502 H   0  0  0  0  0
    5.0446    4.8489   -0.3195 H   0  0  0  0  0
    2.7672    4.6430   -1.2852 H   0  0  0  0  0
    1.5537    2.5587   -1.1590 H   0  0  0  0  0
    3.9587    2.4155    3.1293 H   0  0  0  0  0
    4.8409    3.0195    5.3475 H   0  0  0  0  0
    6.8357    1.8589    6.2593 H   0  0  0  0  0
    7.9491    0.0784    4.9355 H   0  0  0  0  0
    7.0923   -0.5238    2.6916 H   0  0  0  0  0
    1.5183   -2.0516    1.0243 H   0  0  0  0  0
    2.9545   -1.6447    1.9145 H   0  0  0  0  0
    4.1836   -3.5427    0.8148 H   0  0  0  0  0
    2.7659   -3.8675   -0.2007 H   0  0  0  0  0
    2.7014   -3.9615    2.7748 H   0  0  0  0  0
    0.8916   -4.7154    3.8141 H   0  0  0  0  0
    0.2195   -5.9695    5.8108 H   0  0  0  0  0
    2.0563   -9.5439    4.1732 H   0  0  0  0  0
    2.7444   -8.2613    2.1798 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL338391

>  <PubChem CID>
10938869

>  <Formula>
C25H24N4O3

>  <Molecular Weight>
428.492000

>  <IUPAC Name>
N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-nitrobenzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CCNC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CCNC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C25H24N4O3/c1-28-21(15-16-26-25(30)19-11-13-20(14-12-19)29(31)32)17-27-24(18-7-3-2-4-8-18)22-9-5-6-10-23(22)28/h2-14,21H,15-17H2,1H3,(H,26,30)

>  <InChI Key>
AFTQTQYOCCPHGK-UHFFFAOYSA-N

