2712
 OpenBabel05082101102D

 35 37  0  0  1  0  0  0  0  0999 V2000
    7.6574    0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    0.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -1.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -2.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    2.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -2.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    1.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    1.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -1.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    2.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    3.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    3.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -3.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -3.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -3.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2712

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
580

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAABAAAAAABAAAAHAIECAAADArBGAQzAIIQAACgAyZiZACCAAEgAAAoiAA4BJgIYCKAkRGUIAhggACIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

>  <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-4-hydroxy-<I>N</I>-methyl-5-phenyl-3<I>H</I>-1,4-benzodiazepin-2-imine

>  <PUBCHEM_IUPAC_NAME>
7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-N-methyl-4-oxidanyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)-methyl-amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BUCORZSTKDOEKQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
299.08254

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H14ClN3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
299.75

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O

>  <PUBCHEM_CACTVS_TPSA>
48.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.08254

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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  13  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
7  10  8
7  12  8
9  14  8
9  15  8

$$$$
