3539
  -OEChem-05062414212D

 39 42  0     1  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
    5.1114    2.0258    0.0000 N   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
    8.3264   -2.4271    0.0000 N   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
    4.1334    2.1004    0.0000 C   0  0  3  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
    5.3796    0.2778    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
    4.4691   -1.0867    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
    3.7706    3.0323    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
    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
    7.0703   -0.0985    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
    7.8070   -0.7747    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
    7.5897   -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
    4.5026    2.5985    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
    5.4214    2.5627    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
    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
    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
    7.2050    0.5067    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
    8.3985   -0.5888    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
    8.9179   -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 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  2  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAABAAAAEgBQAAAHgAYAAAADCzBmAcyzoBiBACgAyRiQACSCAAgIgAYiIAm7JgdJqKEsZugMCJk2BEO6AeQ0PEOqAABAAAQQABQAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(8-methyl-8,9-dihydro-7<I>H</I>-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_NAME>
4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O2/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/h2-5,7-8,10,19H,6,9,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AQTITSBNGSVQNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
295.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
295.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC3=C(C=C2C(=NN1)C4=CC=C(C=C4)N)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=CC3=C(C=C2C(=NN1)C4=CC=C(C=C4)N)OCO3

> <PUBCHEM_CACTVS_TPSA>
68.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  13  8
12  15  8
13  15  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
7  14  3
8  11  8
8  9  8
9  12  8

$$$$