Mrv1652305152110492D
20 21 0 0 1 0 999 V2000
5.7158 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.5286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 4.7036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 5.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
8 5 2 0 0 0 0
9 3 1 6 0 0 0
10 4 1 6 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 5 1 0 0 0 0
13 6 2 0 0 0 0
14 6 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
15 12 2 0 0 0 0
16 10 1 0 0 0 0
16 11 2 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
9 19 1 1 0 0 0
10 20 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018650
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC(C)C)N=C(O)[C@]([H])(CC2=CN=CN2)N=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O2/c1-7(2)3-9-11(17)16-10(12(18)15-9)4-8-5-13-6-14-8/h5-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t9-,10-/m0/s1
> <INCHI_KEY>
QYFSHTYKVAOVJM-UWVGGRQHSA-N
> <FORMULA>
C12H18N4O2
> <MOLECULAR_WEIGHT>
250.302
> <EXACT_MASS>
250.142975836
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
26.336211413877983
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S)-3-[(1H-imidazol-5-yl)methyl]-6-(2-methylpropyl)-3,6-dihydropyrazine-2,5-diol
> <ALOGPS_LOGP>
0.49
> <JCHEM_LOGP>
-0.7491125110942202
> <ALOGPS_LOGS>
-2.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
4.351287824320668
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7979665917775227
> <JCHEM_PKA_STRONGEST_BASIC>
6.771929774193916
> <JCHEM_POLAR_SURFACE_AREA>
93.86
> <JCHEM_REFRACTIVITY>
66.8735
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-3-(3H-imidazol-4-ylmethyl)-6-(2-methylpropyl)-3,6-dihydropyrazine-2,5-diol
> <JCHEM_VEBER_RULE>
0
$$$$