53326327
  -OEChem-05112422132D

 62 66  0     1  0  0  0  0  0999 V2000
    4.9427   -1.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208   -2.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    0.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658   -4.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    2.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764   -2.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -4.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.1298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8983   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6313    3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    4.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    4.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764    5.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1535   -2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8702   -3.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -1.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -0.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -5.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774   -0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774    2.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    0.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    1.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    3.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    3.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6663    5.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    5.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 46  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
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 19 23  1  0  0  0  0
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 27 31  1  0  0  0  0
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 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 31 34  2  0  0  0  0
 31 59  1  0  0  0  0
 32 34  1  0  0  0  0
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 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53326327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEABAAAAAABUAAAHgAQAAAADCjBmAQwwIPAAACoAyVyVACCAAAhAgAIiIGoZJgIYLLAkbGUIAhglgDIyAcYiMCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-yl-ethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-1-[2-oxo-2-(1-piperazinyl)ethyl]-5-phenyl-3-(phenylmethyl)-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3<I>H</I>-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-1-(2-oxidanylidene-2-piperazin-1-yl-ethyl)-5-phenyl-3-(phenylmethyl)-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-benzyl-1-(2-keto-2-piperazino-ethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28N4O2/c33-26(31-17-15-29-16-18-31)20-32-25-14-8-7-13-23(25)27(22-11-5-2-6-12-22)30-24(28(32)34)19-21-9-3-1-4-10-21/h1-14,24,29H,15-20H2/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UZOCUFQUEIHUFR-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
452.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C(=O)CN2C3=CC=CC=C3C(=NC(C2=O)CC4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C(=O)CN2C3=CC=CC=C3C(=N[C@H](C2=O)CC4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  6
14  17  8
14  19  8
17  21  8
19  23  8
20  25  8
20  26  8
21  24  8
22  27  8
22  28  8
23  24  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  33  8
31  34  8
32  34  8

$$$$