2179
  -OEChem-10051719113D

 47 50  0     0  0  0  0  0  0999 V2000
   -5.7574    0.2383   -0.7903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -0.6971    2.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -0.2725   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    0.8946    0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.2542    1.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    0.4379   -0.8128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -1.0119   -1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -0.0195    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -1.1024    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    1.2923    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -0.8238   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    1.4773   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -0.4434    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -2.4310    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.3992    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.6625    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -0.8194   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -0.4145   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -1.8976   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    2.7810   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -0.8497    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.6018   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -3.4868   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    3.6925    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -3.2191   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    3.8834   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    1.3717   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    0.5388    3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.3249    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.6756    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    2.2860    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.2467   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309   -1.7139   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    2.9569   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.0323    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -0.5750   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -4.5119    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    4.5457    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -4.0356   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    4.8885   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -1.4549   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764    0.8565   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672    2.2007   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570    1.7494   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    0.9372    3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    1.2691    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.3528    4.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
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  9 14  1  0  0  0  0
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 15 24  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
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 19 25  2  0  0  0  0
 19 33  1  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
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 23 37  1  0  0  0  0
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 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00276

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XCPGHVQEEXUHNC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

> <INCHI_KEY>
XCPGHVQEEXUHNC-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O3S

> <MOLECULAR_WEIGHT>
393.459

> <EXACT_MASS>
393.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9651967771977826

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64806164947552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(acridin-9-yl)amino]-3-methoxyphenyl}methanesulfonamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.161621245666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.27732936399316

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.824812770876044

> <JCHEM_PKA_STRONGEST_BASIC>
8.444943738330952

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
107.69010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$