Mrv1909 11211903232D          

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    1.1661   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4516   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -0.5252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -3.0018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -2.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1211   -2.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    0.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1612    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
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  5  2  1  0  0  0  0
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  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002098

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.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.ClH/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;/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31);1H

> <INCHI_KEY>
VBAIJSJSFCXDJB-UHFFFAOYSA-N

> <FORMULA>
C26H32Cl3N7O3

> <MOLECULAR_WEIGHT>
596.94

> <EXACT_MASS>
595.163221

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <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 hydrochloride

> <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>
DBSALT002098

> <NAME>
Infigratinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB11886

> <DRUG_NAME>
Infigratinib

> <CAS_NUMBER>
1310746-15-6

> <UNII>
WY8VD4RV77

$$$$