Mrv0541 02231216072D
17 17 0 0 1 0 999 V2000
0.7223 1.0881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 0.2631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0078 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -0.1494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 -0.1494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9363 -0.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 -1.1414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0788 -1.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 -0.4269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9762 -0.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 0.1862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7753 0.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 0.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 -0.9744 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
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
7 13 1 0 0 0 0
13 14 1 6 0 0 0
2 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
M END
> <DATABASE_ID>
DB02321
> <DATABASE_NAME>
drugbank
> <SMILES>
N[C@@H](CCSC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7-,9-/m0/s1
> <INCHI_KEY>
InChIKey=IQFWYNFDWRYSRA-FIJBBSBCSA-N
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
26.681358244091218
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_EXACT_MASS>
267.077657971
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C9H17NO6S
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
> <ALOGPS_LOGP>
-2.58
> <JCHEM_LOGP>
-4.233186655917743
> <ALOGPS_LOGS>
-0.81
> <JCHEM_MASS>
267.299
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.31516377364693
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8022463307785994
> <JCHEM_PKA_STRONGEST_BASIC>
9.495582400043908
> <JCHEM_POLAR_SURFACE_AREA>
133.24
> <JCHEM_REFRACTIVITY>
59.488800000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.10e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB02321
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol
$$$$