Mrv1652309042000292D
10 10 0 0 0 0 999 V2000
9999.978410000.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.692810000.1462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.408710000.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.124610000.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.6928 9999.3204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.591210000.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9997.923810000.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.1787 9999.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9999.0037 9999.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.258610000.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 1 0 0 0
3 4 1 0 0 0 0
9 10 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
1 10 1 0 0 0 0
M END
> <DATABASE_ID>
NP0000515
> <DATABASE_NAME>
NP-MRD
> <SMILES>
N[C@H](CO)CC1=CNC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
> <INCHI_KEY>
ZQISRDCJNBUVMM-YFKPBYRVSA-N
> <FORMULA>
C6H11N3O
> <MOLECULAR_WEIGHT>
141.171
> <EXACT_MASS>
141.090211989
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
14.739769318197347
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol
> <ALOGPS_LOGP>
-1.10
> <JCHEM_LOGP>
-1.6698298503333333
> <ALOGPS_LOGS>
-0.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
15.128179925243142
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445305409985384
> <JCHEM_PKA_STRONGEST_BASIC>
9.405190517544417
> <JCHEM_POLAR_SURFACE_AREA>
74.93
> <JCHEM_REFRACTIVITY>
38.1916
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.40e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
HSO
> <JCHEM_VEBER_RULE>
0
$$$$