Mrv1909 10112217322D          

 36 40  0  0  1  0            999 V2000
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    1.6461   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -1.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9038   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1577   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2140   -5.1770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  1  0  0  0
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  9 26  1  6  0  0  0
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  6 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
  5 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17037

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1

> <INCHI_KEY>
VHHVPDKNKPNKHY-JDXGNMNLSA-N

> <FORMULA>
C30H38FN3O2

> <MOLECULAR_WEIGHT>
491.651

> <EXACT_MASS>
491.294805639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0649969562925168

> <JCHEM_AVERAGE_POLARIZABILITY>
56.515870228737214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl cyclopropanecarboxylate

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
6.110910320666667

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.543807892386603

> <JCHEM_PKA_STRONGEST_BASIC>
9.82490121767639

> <JCHEM_POLAR_SURFACE_AREA>
58.220000000000006

> <JCHEM_REFRACTIVITY>
140.67659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-04 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

> <DRUGBANK_ID>
DB17037

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NNC-55-0396 free base

> <SYNONYMS>
Cyclopropanecarboxylic acid, (1s,2s)-2-(2-((3-(1h-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester

> <SALTS>
NNC-55-0396 dihydrochloride

$$$$