3538
  -OEChem-05132415442D

 37 40  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -2.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649    1.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    2.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -2.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    1.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    1.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -1.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -3.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    3.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    3.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -1.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -2.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3985   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179   -2.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917   -3.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5 22  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  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 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAABAAAAEgBQAAAHgAYAAAADAyBmAMyzoBABACgAyRiQACCCAAgIgAIiAA27JgdJqKEsZugMCJk0BEO6AeQwPAOqAABAAAQQABQAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(8-methyl-9<I>H</I>-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_NAME>
4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LFBZZHVSGAHQPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
293.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
293.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.116426730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  8
11  13  8
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
6  7  8
6  9  8
7  13  8
9  10  8

$$$$