Mrv0541 02231217172D          

 62 65  0  0  1  0            999 V2000
   15.0461    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7327    5.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3665    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3137    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0003    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9474    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5812    0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3735    1.6751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0600    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7995    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4861    1.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2255    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2783    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9121    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6515    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3381    0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0775    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1303    2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7641    0.8518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   25.5035    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8694    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1376    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2429    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9295    1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6689    1.4921    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   28.0348    0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3030    2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0949    1.4006    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   28.6375    0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5523    2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7815    0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5210    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2075    0.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9812    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4928    0.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0354   -0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3220   -0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2411    0.0275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5939   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8272   -0.1795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1319    0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5226   -0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0605    0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3171    0.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7745    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6024    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2374   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0110   -0.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0988   -1.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3252   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6902   -0.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03923

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
ILSPFIPSQSFPCN-VYBUCKLUSA-N

> <FORMULA>
C31H44N7O20P3S

> <MOLECULAR_WEIGHT>
959.702

> <EXACT_MASS>
959.157467109

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.958809914663336

> <JCHEM_AVERAGE_POLARIZABILITY>
87.62437710763017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-4.237293856116266

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9212904674755017

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8204626040093733

> <JCHEM_PKA_STRONGEST_BASIC>
4.887025224816596

> <JCHEM_POLAR_SURFACE_AREA>
413.31999999999994

> <JCHEM_REFRACTIVITY>
213.0492

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03923

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Feruloyl Coenzyme A

$$$$