Mrv0541 07171217022D          
 
 53 55  0  0  1  0            999 V2000
    8.1807  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097  -13.0763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3241  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7531  -12.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4675  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1820  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8965  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6110  -12.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3254  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0399  -12.6638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7544  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4688  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1833  -13.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952  -11.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7544  -12.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7544  -13.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0083  -13.0763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8333  -13.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0083  -13.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -10.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0050  -10.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2599   -9.3629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5925   -8.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9251   -9.3629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0375   -9.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6951  -10.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4899  -10.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3149  -10.8149    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3149   -9.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1399  -10.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3149  -11.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988   -8.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988   -9.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277   -9.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277   -8.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2132   -7.8788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843   -7.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698   -8.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698   -9.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843   -9.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843   -7.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2057   -9.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0307   -9.3649    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0307   -8.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8557   -9.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0307  -11.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564  -12.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806  -13.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
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 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 42 46  1  0  0  0  0
 29 39  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 22 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01675

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1

> <INCHI_KEY>
NPALUEYCDZWBOV-NDZSKPAWSA-N

> <FORMULA>
C25H40N7O17P3S

> <MOLECULAR_WEIGHT>
835.608

> <EXACT_MASS>
835.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.955181149558343

> <JCHEM_AVERAGE_POLARIZABILITY>
72.89408917293562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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-2,2-dimethyl-3-{[2-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-4.680560637098403

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969883879

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629554

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
181.2128

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01675

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methacrylyl-Coenzyme A

$$$$