37632
  -OEChem-05132414402D

 43 46  0     0  0  0  0  0  0999 V2000
    2.0000    0.5504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.7766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -3.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -1.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    3.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    4.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -1.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -2.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    0.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    1.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    1.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -3.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -4.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982   -4.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -4.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464   -3.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238   -3.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    3.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    4.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    4.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  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 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAABAAAAACB0AAAHAIIAAAADArBGyQz0IcMEACiAyZiZACSgCshB6AdiAA4ZpiIaKLBm5GUIAhgiALIyCcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(8-chloro-6-phenyl-4<I>H</I>-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-<I>N</I>,<I>N</I>-dimethylmethanamine

> <PUBCHEM_IUPAC_NAME>
1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(8-chloranyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GJSLOMWRLALDCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
351.1250733

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClN5

> <PUBCHEM_MOLECULAR_WEIGHT>
351.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.1250733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
14  17  8
15  18  8
16  21  8
16  22  8
17  18  8
2  8  8
2  9  8
21  23  8
22  24  8
23  25  8
24  25  8
5  6  8
5  8  8
6  9  8
7  10  8
7  14  8

$$$$