40573823
  -OEChem-05042414022D

 39 41  0     1  0  0  0  0  0999 V2000
    4.3104    2.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9088    1.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -0.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9339   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -0.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -0.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -3.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -2.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  5  2  1  6  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
40573823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAQAAAADCjBmAQywILAAACoAyVyVACCAAAhAgAIiIG4dJgIYLLAkbGUIAhglADIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl-[(3S)-2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
ethyl-[(3S)-2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl-[(3<I>S</I>)-2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl]azanium

> <PUBCHEM_IUPAC_NAME>
ethyl-[(3S)-2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl-[(3S)-2-oxidanylidene-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-[(3S)-2-keto-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O/c1-2-18-16-15(12-8-4-3-5-9-12)19-13-10-6-7-11-14(13)20-17(16)21/h3-11,16,18H,2H2,1H3,(H,20,21)/p+1/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YHOGOJIWCCURBM-INIZCTEOSA-O

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
280.144987206

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N3O+

> <PUBCHEM_MOLECULAR_WEIGHT>
280.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH2+]C1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH2+][C@H]1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
58.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.144987206

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  11  8
10  15  8
11  16  8
13  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  21  8
5  2  6
20  21  8
9  13  8
9  14  8

$$$$