Mrv0541 02231216402D          

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   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03082

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(NC(=O)C2=CC(NC3=NC=CC=N3)=C3C=C(C=CC3=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)

> <INCHI_KEY>
CSWQJKHBMACTGB-UHFFFAOYSA-N

> <FORMULA>
C23H21N7O

> <MOLECULAR_WEIGHT>
411.4591

> <EXACT_MASS>
411.180758329

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9944004020899198

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05416853792162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9513267405025974

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.94020801911438

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.084352095702418

> <JCHEM_PKA_STRONGEST_BASIC>
11.178238643822933

> <JCHEM_POLAR_SURFACE_AREA>
142.79999999999998

> <JCHEM_REFRACTIVITY>
133.28409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03082

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide

$$$$