3501
  -OEChem-10112213033D

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    4.0516   -1.0608    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3113   -2.8798   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1275   -0.1719    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWVYILCFSYNJHF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C2=C(C=CC=C2)C2=C1C1=C(C3=C2C(=O)NC3)C2=CC=CC=C2N1CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)

> <INCHI_KEY>
VWVYILCFSYNJHF-UHFFFAOYSA-N

> <FORMULA>
C24H18N4O

> <MOLECULAR_WEIGHT>
378.435

> <EXACT_MASS>
378.148061216

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.909330335142631e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.869101484709006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-3-yl}propanenitrile

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.2543662666666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.255506556086925

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.532165186404761

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4847372862710007

> <JCHEM_POLAR_SURFACE_AREA>
62.75

> <JCHEM_REFRACTIVITY>
112.97279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$