422
  Mrv0541 02241213112D          

 29 33  0  0  0  0            999 V2000
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   -1.4697   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    1.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    4.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    3.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1128    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3529   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3637   -3.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -4.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    4.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07075

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1CCN(CC2=CC3=C(NC(=C3)C3=NNC4=C3C=CC(=C4)C#N)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)

> <INCHI_KEY>
WBKUBPBCFYCSRT-UHFFFAOYSA-N

> <FORMULA>
C23H24N6

> <MOLECULAR_WEIGHT>
384.4769

> <EXACT_MASS>
384.206244798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9938045482919533

> <JCHEM_AVERAGE_POLARIZABILITY>
44.59193442384118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.7108662334053486

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.94409282203149

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.11542873954965

> <JCHEM_PKA_STRONGEST_BASIC>
10.263099664157565

> <JCHEM_POLAR_SURFACE_AREA>
97.52000000000001

> <JCHEM_REFRACTIVITY>
116.26539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE

$$$$