Mrv1652310201623152D          

 32 35  0  0  1  0            999 V2000
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    3.5724   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -5.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5224   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5224   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7599   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0743   -6.6096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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 25 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12049

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)OC1=CC=CC(Cl)=C1C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32ClN5O3/c1-3-14(4-2)13-31-23(30)19-11-16-10-17(9-8-15(16)12-25-19)32-20-7-5-6-18(24)21(20)22-26-28-29-27-22/h5-7,14-17,19,25H,3-4,8-13H2,1-2H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1

> <INCHI_KEY>
HPBRMCFZIGUGTK-ZMMAXQRCSA-N

> <FORMULA>
C23H32ClN5O3

> <MOLECULAR_WEIGHT>
461.99

> <EXACT_MASS>
461.2193676

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25039070438706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbutyl (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]-decahydroisoquinoline-3-carboxylate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
2.7877045256770256

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.928583098217332

> <JCHEM_PKA_STRONGEST_BASIC>
6.7292147959728315

> <JCHEM_POLAR_SURFACE_AREA>
102.02000000000001

> <JCHEM_REFRACTIVITY>
134.89700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylbutyl (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]-decahydroisoquinoline-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12049

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dasolampanel etibutil

> <SYNONYMS>
Dasolampanel etibutil

$$$$