65875
  -OEChem-05132419322D

 42 44  0     0  0  0  0  0  0999 V2000
    7.0444    2.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -3.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    3.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123    1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    3.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    3.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    3.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    3.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    3.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    3.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -0.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -1.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -2.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    3.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381    4.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    3.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202    0.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    1.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -3.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -3.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65875

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAYAAAADAyBmAIyxoBABACgAyRiQACCCAAgIgAIiAA27JgNJqKEsZuAMCJk0BEK6AeQwPAOqAABAAAQQABQAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(7,8-dimethoxy-4-methyl-5<I>H</I>-2,3-benzodiazepin-1-yl)aniline

> <PUBCHEM_IUPAC_NAME>
4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WWQDEXGFYVSTCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
309.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)N

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
11  14  8
13  14  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  10  8
6  7  8
7  11  8

$$$$