Mrv1909 11211903232D          

 42 44  0  0  0  0            999 V2000
    6.0589    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   -0.7148    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
   -0.3171   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -2.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -2.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.5512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -3.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -2.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -0.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -2.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    2.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    3.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -3.0273    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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
 25  7  1  0  0  0  0
 40  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 10  9  1  0  0  0  0
 17  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 12  2  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 17  1  0  0  0  0
 22 20  2  0  0  0  0
 24 20  1  0  0  0  0
 22 21  1  0  0  0  0
 25 21  2  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 33 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 36 33  1  0  0  0  0
 38 33  1  0  0  0  0
 35 34  1  0  0  0  0
 37 34  1  0  0  0  0
 39 34  1  0  0  0  0
 38 35  1  0  0  0  0
 37 36  1  0  0  0  0
 39 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002099

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(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.C2H4O2/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;1-2(3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31);1H3,(H,3,4)

> <INCHI_KEY>
XHCQHOGMMJKLRU-UHFFFAOYSA-N

> <FORMULA>
C28H35Cl2N7O5

> <MOLECULAR_WEIGHT>
620.53

> <EXACT_MASS>
619.2076727

> <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; acetic 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>
DBSALT002099

> <NAME>
Infigratinib acetate

> <DRUG_DRUGBANK_ID>
DB11886

> <DRUG_NAME>
Infigratinib

> <CAS_NUMBER>
1310746-17-8

> <UNII>
03D0789NYP

$$$$