Mrv0541 02231215522D          

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   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01988

> <DATABASE_NAME>
drugbank

> <SMILES>
C([C@H]1CN(CCN1)C1=NN=C(C2=CC3=CC=CC=C3C=C2)C(=C1)C1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1

> <INCHI_KEY>
WFSFNKVFXLIZIY-MHZLTWQESA-N

> <FORMULA>
C30H27N5

> <MOLECULAR_WEIGHT>
457.5689

> <EXACT_MASS>
457.226645889

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9896930317615248

> <JCHEM_AVERAGE_POLARIZABILITY>
52.093883377481156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
5.4673832393333335

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.86702393201888

> <JCHEM_POLAR_SURFACE_AREA>
53.94

> <JCHEM_REFRACTIVITY>
142.4934

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01988

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00289

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine

$$$$