Mrv1652304292206142D
12 12 0 0 0 0 999 V2000
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 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
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 4 0 0 0 0
2 3 4 0 0 0 0
3 4 4 0 0 0 0
4 5 4 0 0 0 0
5 6 4 0 0 0 0
1 6 4 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0083187
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OS(=O)(=O)CCn1ccccc1
> <INCHI_IDENTIFIER>
InChI=1S/C7H10NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)
> <INCHI_KEY>
YBZHOECRANRIQI-UHFFFAOYSA-N
> <FORMULA>
C7H10NO3S
> <MOLECULAR_WEIGHT>
188.22
> <EXACT_MASS>
188.03813936
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.926179565598368
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(pyridin-1-yl)ethane-1-sulfonic acid
> <ALOGPS_LOGP>
-0.97
> <JCHEM_LOGP>
0.6259710023333336
> <ALOGPS_LOGS>
-1.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.75916771169475
> <JCHEM_POLAR_SURFACE_AREA>
59.3
> <JCHEM_REFRACTIVITY>
44.7428
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.18e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(pyridin-1-yl)ethanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$