JI7
  Mrv0541 02241213482D          

 28 30  0  0  0  0            999 V2000
   -0.9711   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.3972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9833    1.2176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7370    1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    0.9401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    1.6301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.8449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -2.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 25  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  1  0  0  0
  7  4  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  6  0  0  0
  9 13  1  6  0  0  0
  9  8  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 24 22  1  0  0  0  0
 26  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08019

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=NC(N)=CC(C)=C2)CNC[C@]1([H])NCCNCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1

> <INCHI_KEY>
VWCMAGONQJHIJZ-LPHOPBHVSA-N

> <FORMULA>
C20H28ClN5

> <MOLECULAR_WEIGHT>
373.923

> <EXACT_MASS>
373.203323628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9749414391882951

> <JCHEM_AVERAGE_POLARIZABILITY>
42.88796271248558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(3S,4R)-4-[(2-{[(3-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.3479270546666675

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.177128896573524

> <JCHEM_POLAR_SURFACE_AREA>
75.0

> <JCHEM_REFRACTIVITY>
108.713

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08019

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine

$$$$