Mrv1652306131721592D          

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   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5912   -4.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -5.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06163

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=O)C2=CC(CN(CC#C)C3=CC=C(C(=O)N[C@@H](CCC4=NN=NN4)C(O)=O)C(F)=C3)=C(C)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1

> <INCHI_KEY>
IEJSCSAMMLUINT-NRFANRHFSA-N

> <FORMULA>
C26H25FN8O4

> <MOLECULAR_WEIGHT>
532.536

> <EXACT_MASS>
532.19827948

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.70007004663419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2,7-dimethyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}-2-fluorophenyl)formamido]-4-(1H-1,2,3,4-tetrazol-5-yl)butanoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.35113394

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.465965621538753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1285419317463385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5804847530141218

> <JCHEM_POLAR_SURFACE_AREA>
165.56000000000003

> <JCHEM_REFRACTIVITY>
144.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plevitrexedumplevitrexed

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06163

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Plevitrexed

> <SYNONYMS>
Plevitrexed

$$$$