Mrv1652303192023122D          

  9  8  0  0  0  0            999 V2000
10003.636210003.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.920910003.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.207310003.4937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.207310004.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.491610003.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.351110003.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.063910003.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.351110002.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.636210004.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000996

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CS(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

> <INCHI_KEY>
ADVPTQAUNPRNPO-REOHCLBHSA-N

> <FORMULA>
C3H7NO4S

> <MOLECULAR_WEIGHT>
153.157

> <EXACT_MASS>
153.009578407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.949980949636586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(R)-sulfino]propanoic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.82971344535222

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.994188668600013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1165371093144163

> <JCHEM_PKA_STRONGEST_BASIC>
9.086747204482425

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
28.9921

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfinoalanine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000996

> <GENERIC_NAME>
3-Sulfinoalanine

> <SYNONYMS>
3-sulfino- Alanine; 3-Sulfino-L-alanine; 3-Sulphino-L-alanine; Alanine 3-sulfinic acid; Cysteine hydrogen sulfite ester; Cysteine sulfinate; Cysteine sulfinic acid; L-cysteine sulfinic acid; L-cysteinesulfinic acid

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