CN2
  Mrv0541 02241213312D          

 31 33  0  0  0  0            999 V2000
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   -0.7636   -2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -3.8663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -1.7079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.1716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4989   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3664    1.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -0.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  1  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07574

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12)NC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1

> <INCHI_KEY>
TYDIWMTWTXFWSY-HNNXBMFYSA-N

> <FORMULA>
C22H25NO6S

> <MOLECULAR_WEIGHT>
431.502

> <EXACT_MASS>
431.140258227

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003532875157059863

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95346669178614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-sulfanyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
1.6885539916666672

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.227260012143768

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.450335396742766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7895651167061404

> <JCHEM_POLAR_SURFACE_AREA>
83.09000000000002

> <JCHEM_REFRACTIVITY>
119.20479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07574

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE

$$$$