Mrv0541 02231215352D          
 
 28 31  0  0  0  0            999 V2000
    5.2800   -8.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -9.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496   -8.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -7.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -9.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   -9.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269   -8.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -7.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -7.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587   -8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -7.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694   -9.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -9.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -9.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464  -10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654  -10.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898  -10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -7.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -5.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -5.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -7.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01609

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)

> <INCHI_KEY>
BOFQWVMAQOTZIW-UHFFFAOYSA-N

> <FORMULA>
C21H15N3O4

> <MOLECULAR_WEIGHT>
373.3615

> <EXACT_MASS>
373.106255983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0471674509107896

> <JCHEM_AVERAGE_POLARIZABILITY>
38.51607193231848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.744616195333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.402726354198316

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5071019265243635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08934239583483804

> <JCHEM_POLAR_SURFACE_AREA>
108.47000000000001

> <JCHEM_REFRACTIVITY>
125.3245

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01609

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Deferasirox

> <SYNONYMS>
Deferasirox; Deferasiroxum

> <PRODUCTS>
Apo-deferasirox; Apo-deferasirox (type J); Auro-deferasirox (type J); Deferasirox; Deferasirox (type J); Deferasirox Accord; Deferasirox Mylan; Deferasirox Oral Granules; Deferasirox oral; Deferasorox; Exjade; Jadenu; PMS-deferasirox; PMS-deferasirox (type J); Sandoz Deferasirox; Sandoz Deferasirox (type J); Taro-deferasirox; Taro-deferasirox (type J); Teva-deferasirox; Teva-deferasirox (type J)

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