Mrv0541 02231216172D          

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M  END
> <DATABASE_ID>
DB02555

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=C(Cl)C(Cl)=C(OCC2=CC=C(NC(C)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1

> <INCHI_KEY>
VCXMTWSYQSVWRK-AREMUKBSSA-N

> <FORMULA>
C33H42Cl2N8O4

> <MOLECULAR_WEIGHT>
685.644

> <EXACT_MASS>
684.270607286

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999751127225884

> <JCHEM_AVERAGE_POLARIZABILITY>
72.99138722468902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.4095949469999995

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.362798444435564

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.792922675646784

> <JCHEM_PKA_STRONGEST_BASIC>
10.595201670051365

> <JCHEM_POLAR_SURFACE_AREA>
169.95999999999998

> <JCHEM_REFRACTIVITY>
194.96789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02555

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SP4160

$$$$