Mrv0541 08131209382D
20 21 0 0 0 0 999 V2000
4.7579 -3.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0434 -4.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 -4.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 -3.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0800 -2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4925 -3.4856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1868 -3.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6145 -4.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 -4.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1600 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2462 -3.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -4.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -3.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -5.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7731 -5.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 -2.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 -2.9427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0446 -2.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5092 -4.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6314 -4.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
7 3 1 6 0 0 0
8 4 1 0 0 0 0
9 6 1 0 0 0 0
9 7 1 0 0 0 0
11 6 1 0 0 0 0
11 10 2 0 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
13 8 2 0 0 0 0
14 8 1 0 0 0 0
15 10 1 0 0 0 0
17 5 1 0 0 0 0
17 7 1 0 0 0 0
17 16 2 0 0 0 0
6 18 1 1 0 0 0
7 19 1 1 0 0 0
9 20 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001127
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]12CS(=O)[C@@]([H])(CCCCC(O)=O)[C@@]1([H])NC(O)=N2
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1
> <INCHI_KEY>
KCSKCIQYNAOBNQ-YBSFLMRUSA-N
> <FORMULA>
C10H16N2O4S
> <MOLECULAR_WEIGHT>
260.31
> <EXACT_MASS>
260.0830777
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
25.406391678847616
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[(3aR,6S,6aS)-2-hydroxy-5-oxo-1H,3aH,4H,6H,6aH-5λ⁴-thieno[3,4-d]imidazol-6-yl]pentanoic acid
> <ALOGPS_LOGP>
-0.94
> <JCHEM_LOGP>
-2.015660034810551
> <ALOGPS_LOGS>
-1.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.730582913845565
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.581544965786889
> <JCHEM_PKA_STRONGEST_BASIC>
6.066921968708759
> <JCHEM_POLAR_SURFACE_AREA>
98.99000000000001
> <JCHEM_REFRACTIVITY>
62.109899999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aS,4S,6aR)-2-hydroxy-5-oxo-3H,3aH,4H,6H,6aH-5λ⁴-thieno[3,4-d]imidazol-4-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20288
> <GENERIC_NAME>
D-Biotin D-sulfoxide
$$$$