5361110
  -OEChem-04192411472D

 34 36  0     0  0  0  0  0  0999 V2000
    5.7467    2.5213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -2.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -0.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -1.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -2.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -3.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518   -3.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446   -2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    0.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    1.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    3.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5361110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAQAAAAAwAAAABAAAAACBAAAAHAIYAAAADArBGCQzAIJiAACgAyZiZACCAAEgBQAZqAAoApgIYKKBkxCEIAAgkAAIiAcQgIAOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2<I>H</I>-pyrazolo[3,4-e][1,4]diazepine

> <PUBCHEM_IUPAC_NAME>
4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15ClN4/c1-9-12-13(10-4-3-5-11(15)8-10)16-6-7-17-14(12)19(2)18-9/h3-5,8,18H,6-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CJGOZEVWXQGMCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
274.0985242

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
274.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=NCCN=C2N(N1)C)C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=NCCN=C2N(N1)C)C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
40

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.0985242

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$