276
  Mrv0541 02231214342D          

 28 31  0  0  0  0            999 V2000
    6.7073    2.0768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.8732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.0768    0.0000 C   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
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00276

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00276

> <SECONDARY_ACCESSION_NUMBERS>
APRD00064

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amsacrine

> <SYNONYMS>
4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide; 4'-(9-Acridinylamino)methanesulfon-m-anisidide; 4'-(9-Acridinylamino)methanesulfon-meta-anisidide; 4'-(9-Acridinylamino)methanesulphon-m-anisidide; Acridinyl anisidide; Amsacrina; Amsacrine; Amsacrinum; m-AMSA; mAMSA

> <PRODUCTS>
Amsa Pd

> <INTERNATIONAL_BRANDS>
Amekrin; AMSA P-D; Amsidine; Amsidyl

> <SALTS>
Amsacrine gluconate; Amsacrine hydrochloride; Amsacrine mesylate

$$$$