Mrv1652306031606022D          

 16 17  0  0  1  0            999 V2000
    3.7927    3.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    3.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    5.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    8.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    5.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    4.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    8.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    8.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    6.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    6.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    5.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  6  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  4  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
  8 16  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042639

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CCCN1)C(O)=NCCC1=NC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O/c15-10(8-2-1-4-11-8)14-5-3-9-12-6-7-13-9/h6-8,11H,1-5H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
NPBSJIBSVYXQHN-QMMMGPOBSA-N

> <FORMULA>
C10H16N4O

> <MOLECULAR_WEIGHT>
208.265

> <EXACT_MASS>
208.132411151

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.081638841108457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[2-(1H-imidazol-2-yl)ethyl]pyrrolidine-2-carboximidic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-2.431736239472252

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.965026852330073

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8260216615236224

> <JCHEM_PKA_STRONGEST_BASIC>
9.74676600832034

> <JCHEM_POLAR_SURFACE_AREA>
73.3

> <JCHEM_REFRACTIVITY>
56.8987

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[2-(1H-imidazol-2-yl)ethyl]pyrrolidine-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S)-N-[2-(1H-imidazol-2-yl)ethyl]pyrrolidine-2-carboxamide

$$$$