Mrv1652305152108292D
20 21 0 0 1 0 999 V2000
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 0.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 6 0 0 0
8 4 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
12 11 2 0 0 0 0
13 11 1 0 0 0 0
14 5 1 0 0 0 0
14 11 1 0 0 0 0
15 7 1 0 0 0 0
15 9 2 0 0 0 0
16 6 1 0 0 0 0
16 8 1 0 0 0 0
16 10 1 0 0 0 0
17 9 1 0 0 0 0
18 10 2 0 0 0 0
7 19 1 1 0 0 0
8 20 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0015705
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12CCCN1C(=O)[C@]([H])(CCCNC(N)=N)N=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8+/m0/s1
> <INCHI_KEY>
ZRJHYOXNWCMGMW-JGVFFNPUSA-N
> <FORMULA>
C11H19N5O2
> <MOLECULAR_WEIGHT>
253.306
> <EXACT_MASS>
253.153874872
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
26.749808333489
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-{3-[(3S,8aR)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine
> <ALOGPS_LOGP>
-0.92
> <JCHEM_LOGP>
-2.5361258017380393
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
19.43446677771816
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643085514758579
> <JCHEM_PKA_STRONGEST_BASIC>
12.118457009007608
> <JCHEM_POLAR_SURFACE_AREA>
114.80000000000001
> <JCHEM_REFRACTIVITY>
76.2314
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.81e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(3S,8aR)-1-hydroxy-4-oxo-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine
> <JCHEM_VEBER_RULE>
0
$$$$