Mrv1652307212017032D
22 21 0 0 0 0 999 V2000
9987.1668 9984.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9986.4534 9985.2189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9987.8822 9985.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9987.5791 9984.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9986.7544 9984.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9985.7359 9984.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9986.4534 9986.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9988.5976 9984.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9985.0215 9985.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9985.7359 9983.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9989.3109 9985.2189 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9984.3069 9984.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9988.8987 9985.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9990.0264 9984.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9989.7233 9985.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9983.5923 9985.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9982.8775 9984.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9982.1629 9985.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9982.8775 9983.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9981.4482 9984.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9980.7336 9985.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9980.0189 9984.8070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 6 0 0 0
3 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000379
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
> <INCHI_IDENTIFIER>
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
> <INCHI_KEY>
JDMUPRLRUUMCTL-VIFPVBQESA-N
> <FORMULA>
C11H23N2O7PS
> <MOLECULAR_WEIGHT>
358.348
> <EXACT_MASS>
358.096358302
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
34.34334211347495
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid
> <ALOGPS_LOGP>
-0.71
> <JCHEM_LOGP>
-1.6568477619999993
> <ALOGPS_LOGS>
-2.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.817068652524538
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7936872917546842
> <JCHEM_PKA_STRONGEST_BASIC>
-2.012116793022482
> <JCHEM_POLAR_SURFACE_AREA>
145.19
> <JCHEM_REFRACTIVITY>
81.5778
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01416
> <GENERIC_NAME>
Pantetheine 4'-phosphate
$$$$