71305062
  -OEChem-04252410012D

 59 62  0     0  0  0  0  0  0999 V2000
    7.2674   -3.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3768   -4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665   -2.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -2.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    2.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    3.6442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3477    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -2.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0614   -3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    2.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    1.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267   -0.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6067    0.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2061    0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    1.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226    0.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    1.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9538    1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2169    2.2832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685   -3.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644   -3.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -2.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6748   -3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0789   -2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9841   -4.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    3.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6610    1.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  1  0  0  0  0
  2 54  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 47  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 28  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 40  1  0  0  0  0
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 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71305062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAABAAAAACB8AAAHgAYCAAADgjhnwY/0JfMEgCqAzd3dACShC03kqAZ2KG4dNiKePrA3fGUpYhojgLYyWcciICPCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,1-dimethylpropyl)-1-(2-hydroxyethyl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1-imidazolyl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_NAME>
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-tert-amyl-1-(2-hydroxyethyl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)

> <PUBCHEM_IUPAC_INCHIKEY>
FSYSOQAXVZSDSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
420.22737416

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1=NN(C2=C1N=C(CNC2=O)C3=CC=C(C=C3)N4C=CN=C4C)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1=NN(C2=C1N=C(CNC2=O)C3=CC=C(C=C3)N4C=CN=C4C)CCO

> <PUBCHEM_CACTVS_TPSA>
97.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.22737416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  8
14  15  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8
29  30  8
3  15  8
3  4  8
4  10  8
7  28  8
7  29  8
8  28  8
8  30  8

$$$$