71272
  -OEChem-05052413352D

 41 43  0     1  0  0  0  0  0999 V2000
    8.6567    0.1578    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1219    0.8467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -1.9898    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2358    0.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.7673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8019   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    3.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -2.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -3.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -2.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288   -3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -2.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    0.7883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -1.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    1.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -3.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -3.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    2.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    3.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEEAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgJAAAABrCrhmCYywIMABACgAyRiRACCAAAhBwQIiAAoZrgKYKLBk5GVIAhigADYyhcQgMAOAAAgEAADAAAAAEAgAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

> <PUBCHEM_IUPAC_NAME>
7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-bromanyl-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WABYCCJHARSRBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
392.02910

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18BrClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
393.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3Cl)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3Cl)COC

> <PUBCHEM_CACTVS_TPSA>
24.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.02910

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  14  8
13  16  8
14  17  8
15  18  8
15  19  8
16  17  8
18  21  8
19  22  8
21  23  8
22  23  8
6  9  3
8  10  8
8  13  8

$$$$