38668
  -OEChem-05072411382D

 38 40  0     1  0  0  0  0  0999 V2000
    8.1647    1.0876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    1.7765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -1.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3946   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    4.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126   -1.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    1.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -2.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -2.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    4.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    4.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -4.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHwIACAAADArhmC4wwIMAAgCoAyVyVAKCAAAhBwAIiADoZpgKcKLBk5GUIAhghgDYyAcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3<I>H</I>-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-oxidanyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
VOJLELRQLPENHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
348.0676982

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClFN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
348.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F

> <PUBCHEM_CACTVS_TPSA>
73.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.0676982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  18  8
15  19  8
16  20  8
16  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
13  3  3
8  14  8
8  9  8
9  15  8

$$$$