Mrv0541 02231219152D
17 17 0 0 1 0 999 V2000
18.2476 -3.8445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.8186 -7.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5332 -4.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1042 -5.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9620 -3.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6601 -4.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8351 -3.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2476 -8.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5332 -7.5570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5332 -6.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2476 -7.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8186 -6.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2476 -6.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8186 -5.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5332 -5.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2476 -5.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9620 -9.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
9 2 1 6 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022721
> <DATABASE_NAME>
foodb
> <SMILES>
CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1
> <INCHI_KEY>
AELFRHHZGTVYGJ-QMMMGPOBSA-N
> <FORMULA>
C9H13NO6S
> <MOLECULAR_WEIGHT>
263.268
> <EXACT_MASS>
263.046357843
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
24.298257339010707
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid
> <ALOGPS_LOGP>
-1.62
> <JCHEM_LOGP>
-0.7496072194788852
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.132098057402178
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.253210868798493
> <JCHEM_PKA_STRONGEST_BASIC>
9.247749528459398
> <JCHEM_POLAR_SURFACE_AREA>
116.09
> <JCHEM_REFRACTIVITY>
59.22210000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
epinephrine sulfoconjugate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022721
> <GENERIC_NAME>
Epinephrine sulfate
$$$$