162244
  -OEChem-04242405152D

 36 39  0     0  0  0  0  0  0999 V2000
    2.0000    0.4189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -3.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -1.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -2.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    3.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    3.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    0.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -2.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -1.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    4.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    3.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    4.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAABAAAAACB0AAAHgIICAAADArhmyYx0IcMEgCiAyZiZASSgCshB6AdiAAwZpiKeKLBm5GUIAhgiALYyCcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZURUZYHEEMDQBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
324.0777887

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
324.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4)CO

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.0777887

> <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>
13  17  8
14  18  8
15  19  8
15  20  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
3  12  8
3  9  8
5  6  8
5  9  8
6  12  8
7  13  8
7  8  8
8  14  8

$$$$