60157552
  -OEChem-05042416222D

 48 51  0     1  0  0  0  0  0999 V2000
    3.3855   -2.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829   -1.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    0.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -2.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -3.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -3.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -1.3263    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3845   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692   -0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7647   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7647    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -0.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    0.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -2.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -1.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -0.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -0.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208   -2.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -2.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515    1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005   -1.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    0.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6155    1.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    3.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    3.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAABAAAAAAB0AAAHAAYAAAADKjBGwQz0IbIAACiAyZiZACCAAMhAoAdiIA4ZJiIYKLA2ZGUIAhgkALIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-tert-butyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-tert-butyl-5-tetrazolyl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-<I>tert</I>-butyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1<I>H</I>-1,4-benzodiazepine

> <PUBCHEM_IUPAC_NAME>
2-(1-tert-butyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-tert-butyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6/c1-20(2,3)26-19(23-24-25-26)17-13-21-18(14-9-5-4-6-10-14)15-11-7-8-12-16(15)22-17/h4-12,17,22H,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VGMZJAFGVMRCRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
346.19059473

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1C(=NN=N1)C2CN=C(C3=CC=CC=C3N2)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C(=NN=N1)C2CN=C(C3=CC=CC=C3N2)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.19059473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  4  8
1  9  8
14  15  8
14  17  8
15  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
4  6  8
5  6  8
5  9  8
8  9  3

$$$$