67567464
  -OEChem-05112400292D

 34 36  0     1  0  0  0  0  0999 V2000
    6.3888   -0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -3.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    3.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    2.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -0.5119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8483   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335   -2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.8240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1881    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926   -2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    2.3769    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4384    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -0.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838   -2.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389   -1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -2.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -1.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    2.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    2.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852   -3.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    3.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  8  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  6  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67567464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAABAAAAACBgAAAHgAQCAAACBzhlgYFsBfMFgCgAQZhZAQAgC0xEKABUIA4WAiDfAJAyAEeQAAOAALTUCCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2R,5S)-5-(hydroxymethyl)-2-oxolanyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>R</I>,5<I>S</I>)-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4<I>H</I>-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_NAME>
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2R,5S)-5-methyloltetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N4O3/c16-4-7-1-2-9(18-7)15-6-14-10-8(17)3-12-5-13-11(10)15/h5-9,16-17H,1-4H2,(H,12,13)/t7-,8?,9+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SJKNKTDYJCKONA-UBGVJBJISA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
252.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
252.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1CO)N2C=NC3=C2NC=NCC3O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NCC3O

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  13  6
12  14  8
16  3  3
4  12  8
4  15  8
8  4  6
5  14  8
5  15  8

$$$$