MB9
  Mrv0541 02241213542D          

 24 27  0  0  0  0            999 V2000
    0.5631    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -0.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -2.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9561   -1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2982    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.5683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1434    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    2.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    0.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 21 24  1  6  0  0  0
 22 23  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08166

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C#N)C2=C(N(C)C3=CC(Cl)=CC=C23)C(=O)NC11CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1

> <INCHI_KEY>
LPFQFJAOMCGYCP-GFCCVEGCSA-N

> <FORMULA>
C17H17ClN4O

> <MOLECULAR_WEIGHT>
328.796

> <EXACT_MASS>
328.109088893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990027869035709

> <JCHEM_AVERAGE_POLARIZABILITY>
34.451431075648955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4'R)-7'-chloro-9'-methyl-1'-oxo-1',2',4',9'-tetrahydrospiro[piperidine-4,3'-pyrido[3,4-b]indole]-4'-carbonitrile

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.9380622843333343

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.884059580705955

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.885282510849239

> <JCHEM_PKA_STRONGEST_BASIC>
10.001346068669976

> <JCHEM_POLAR_SURFACE_AREA>
69.85

> <JCHEM_REFRACTIVITY>
89.1194

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08166

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

$$$$