65647
  -OEChem-05132404542D

 52 55  0     0  0  0  0  0  0999 V2000
    7.0444    2.8266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    3.5155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -1.9510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -2.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    2.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5329   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4885   -3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -4.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0879    4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -5.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    5.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -0.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    1.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9430   -2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3384   -6.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -5.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    5.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4039    6.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
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 25 44  1  0  0  0  0
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 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
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 30 32  1  0  0  0  0
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 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
805

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABGAAAAAAAAAAAAAAAAAAAAAAAwYMAABAAAAAABUAAAHgYAAAAADArF2CSywYMAAAqoAyVyVHDCAAAhDxAIiBioZpgIYKLhk5GUIAhghgDoyAcQgMAOEABAIAADAAAgAIBAAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-5-(2-chlorophenyl)-1-[2-(p-tolylsulfonyl)ethyl]-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonylethyl]-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonylethyl]-3<I>H</I>-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonylethyl]-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonylethyl]-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-5-(2-chlorophenyl)-1-(2-tosylethyl)-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20Cl2N2O3S/c1-16-6-9-18(10-7-16)32(30,31)13-12-28-22-11-8-17(25)14-20(22)24(27-15-23(28)29)19-4-2-3-5-21(19)26/h2-11,14H,12-13,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FFZOBTGTWSRRMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
486.0571691

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20Cl2N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
487.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
75.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.0571691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  12  8
11  17  8
12  18  8
14  20  8
14  21  8
17  22  8
18  23  8
19  27  8
19  28  8
20  25  8
21  26  8
22  23  8
24  25  8
24  26  8
27  30  8
28  31  8
30  32  8
31  32  8

$$$$