Mrv0541 02231217372D
11 10 0 0 1 0 999 V2000
4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031758
> <DATABASE_NAME>
MIME
> <SMILES>
N[C@@H](CSCC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
> <INCHI_KEY>
GBFLZEXEOZUWRN-VKHMYHEASA-N
> <FORMULA>
C5H9NO4S
> <MOLECULAR_WEIGHT>
179.194
> <EXACT_MASS>
179.025228471
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
16.69360801434916
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid
> <ALOGPS_LOGP>
-3.20
> <JCHEM_LOGP>
-3.2974090328132886
> <ALOGPS_LOGS>
-0.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.05264718605501
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8428031112426706
> <JCHEM_PKA_STRONGEST_BASIC>
9.14390391869584
> <JCHEM_POLAR_SURFACE_AREA>
100.62
> <JCHEM_REFRACTIVITY>
39.1068
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.16e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
carbocisteine
> <JCHEM_VEBER_RULE>
0
$$$$