Mrv1902 02201920322D          

 57 60  0  0  0  0            999 V2000
    2.6740    2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0066    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3391    2.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9040    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1091   -0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7862    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6147    3.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    1.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    2.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8998   -3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  1  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 12 14  1  0  0  0  0
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 24 31  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01652

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
LTVXPVBFJBTNIJ-TYHXJLICSA-N

> <FORMULA>
C28H40N7O18P3S

> <MOLECULAR_WEIGHT>
887.64

> <EXACT_MASS>
887.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
79.91047608898063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-4.315128360145062

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272953101968

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565578816526

> <JCHEM_PKA_STRONGEST_BASIC>
4.886977369793234

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
194.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinoprost tromethamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01652

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-hydroxybenzoyl-CoA

> <SYNONYMS>
4-hydroxybenzoyl coenzyme A; 4-hydroxybenzoyl-CoA; 4-hydroxybenzoyl-coenzyme A; p-hydroxybenzoyl-CoA; p-hydroxybenzoyl-coenzyme A

$$$$