443375
  -OEChem-05072422592D

 51 55  0     1  0  0  0  0  0999 V2000
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    6.7619    0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707   -2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9525   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1958   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8465   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7525   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7525   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320   -0.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8393   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8393    0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888   -3.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977   -2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2883   -1.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2883   -0.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    0.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    1.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1638    2.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9762    3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  7  4  1  1  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
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 12 20  2  0  0  0  0
 13 25  2  0  0  0  0
 13 26  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  1  0  0  0  0
 15 35  1  0  0  0  0
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 17 23  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
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 19 37  1  0  0  0  0
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 20 40  1  0  0  0  0
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 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
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 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAABAAAAFgB9AAAHgAQAAAADAjBngQzwPPJkACoAyVyVACCgCAnAiAImaG4ZNiIYPLAlbGUIQhglwLIyYcYicCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3<I>S</I>)-1-methyl-2-oxo-5-phenyl-3<I>H</I>-1,4-benzodiazepin-3-yl]-1<I>H</I>-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3S)-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NFHRQQKPEBFUJK-HSZRJFAPSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
408.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  8
13  25  8
13  26  8
14  21  8
15  22  8
17  18  8
17  23  8
18  20  8
18  24  8
21  22  8
23  27  8
24  28  8
25  29  8
26  30  8
27  28  8
29  31  8
30  31  8
7  4  5
6  12  8
6  17  8
8  14  8
8  9  8
9  15  8

$$$$