Mrv1909 11211903232D          

 43 45  0  0  0  0            999 V2000
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    5.6462    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1839   -2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -0.3690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.8453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -2.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    0.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9618    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    2.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    2.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0368    2.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.8451    0.0000 C   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 26  8  1  0  0  0  0
 41  8  1  0  0  0  0
 14  9  1  0  0  0  0
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 18 10  1  0  0  0  0
 12 11  2  0  0  0  0
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 19 18  1  0  0  0  0
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 30 29  2  0  0  0  0
 34 29  1  0  0  0  0
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 40 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002096

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CCN1CCN(CC1)C1=CC=C(NC2=CC(=NC=N2)N(C)C(=O)NC2=C(Cl)C(OC)=CC(OC)=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31Cl2N7O3.H3O4P/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28;1-5(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31);(H3,1,2,3,4)

> <INCHI_KEY>
GUQNHCGYHLSITB-UHFFFAOYSA-N

> <FORMULA>
C26H34Cl2N7O7P

> <MOLECULAR_WEIGHT>
658.47

> <EXACT_MASS>
657.1634389

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.50626067764091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea; phosphoric acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.781584896933455

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.39741846693039

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.983893229482073

> <JCHEM_PKA_STRONGEST_BASIC>
8.234905907327525

> <JCHEM_POLAR_SURFACE_AREA>
95.09

> <JCHEM_REFRACTIVITY>
152.7095

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002096

> <NAME>
Infigratinib phosphate

> <DRUG_DRUGBANK_ID>
DB11886

> <DRUG_NAME>
Infigratinib

> <CAS_NUMBER>
1310746-10-1

> <UNII>
58BH47BV6S

$$$$