24001488
  -OEChem-06181316512D

 37 39  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
    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  3  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
    3.5000    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
    3.0000    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
    2.0000    1.6998    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
    2.9174    0.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    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
    3.3100    2.2367    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
    1.6900    2.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 21  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24001488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAQAAAADQiBmAAwwILAAACoAyVyVACCAAAhAgAIiAEwdJgIYLLAkZGUIAhglADIyAcYiMCOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-allyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-allyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O/c1-2-8-14-17(13-9-4-3-5-10-13)19-15-11-6-7-12-16(15)20-18(14)21/h2-7,9-12,14H,1,8H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GWZMKGAIKNHGRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
276.126263

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
276.33244

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.126263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
12  18  8
13  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  20  8
4  6  3
8  12  8
8  13  8
9  10  8
9  14  8

$$$$