373
  Mrv0541 02241213092D          

 29 33  0  0  0  0            999 V2000
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   -4.9259   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9259   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    0.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07025

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1CCN(CC2=CC3=C(NC(=C3)C3=CC4=CC=CC=C4NC3=O)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)

> <INCHI_KEY>
KBIHHEGEALBUMT-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O

> <MOLECULAR_WEIGHT>
386.4894

> <EXACT_MASS>
386.210661474

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9931182701824124

> <JCHEM_AVERAGE_POLARIZABILITY>
45.429455634414275

> <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)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.772640223332192

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.882079176153765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.763617336727602

> <JCHEM_PKA_STRONGEST_BASIC>
10.26222358569745

> <JCHEM_POLAR_SURFACE_AREA>
74.15

> <JCHEM_REFRACTIVITY>
119.43779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07025

> <DRUG_GROUPS>
experimental

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

$$$$