11712649
  -OEChem-10051722583D

 49 53  0     0  0  0  0  0  0999 V2000
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   -2.2766    1.8570   -1.1377 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0107    1.5150   -0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125    3.0555   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.7617    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.2169    0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -3.5916    0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -2.3409   -0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    0.0126    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.3732    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -1.2646    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -2.4587    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.4803    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -2.4946    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    0.1845   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    0.9218    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    1.5779    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -3.5927    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    2.1245    2.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    2.4488    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -2.3870    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    1.3353   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.3550   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.2876   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    1.9568   -2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    0.2667   -2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    1.4226   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.0070   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.5343   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.8015   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.0504   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960   -0.4909   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    1.8891   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -3.5322    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -2.1222    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.6926    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    1.8362    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -4.5656    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    2.7903    3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -3.2661   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    2.8568   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9362   -0.1494   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    1.9066   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.2390   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337   -2.5368   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    2.0481   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -0.7242   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250    2.2752   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

> <INCHI_KEY>
HHFBDROWDBDFBR-UHFFFAOYSA-N

> <FORMULA>
C25H15ClF2N4O2

> <MOLECULAR_WEIGHT>
476.862

> <EXACT_MASS>
476.085159861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9961115483995716

> <JCHEM_AVERAGE_POLARIZABILITY>
46.80714230573005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
6.071789032481487

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.474916501802122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.589428558088863

> <JCHEM_PKA_STRONGEST_BASIC>
2.729426781327565

> <JCHEM_POLAR_SURFACE_AREA>
87.47

> <JCHEM_REFRACTIVITY>
124.49639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$