66697609
  -OEChem-08092309032D

 24 26  0     0  0  0  0  0  0999 V2000
    3.6027   -0.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -1.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -1.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6078   -1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784    0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66697609

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAABAAAAACAAAAAHAAAAAAADAjBAAQAAAMAAACgAyRmRACAAAAgAgAICAA4ABgIAAAAAQAAAAAAgACIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9H-pyrrolo[2,1-c][1,4]benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
9H-pyrrolo[2,1-c][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
9<I>H</I>-pyrrolo[2,1-c][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME>
9H-pyrrolo[2,1-c][1,4]benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9H-pyrrolo[2,1-c][1,4]benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9H-pyrrolo[2,1-c][1,4]benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N2/c1-2-6-12-10(4-1)9-14-7-3-5-11(14)8-13-12/h1-6,8-9H,7H2

> <PUBCHEM_IUPAC_INCHIKEY>
MSNVESLISHTIRS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
182.084398327

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N2

> <PUBCHEM_MOLECULAR_WEIGHT>
182.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC2=CN=C3C=CC=CC3=CN21

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC2=CN=C3C=CC=CC3=CN21

> <PUBCHEM_CACTVS_TPSA>
15.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.084398327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  13  8
12  14  8
13  14  8
6  11  8
6  9  8
9  12  8

$$$$
