JI3
  Mrv0541 02241213482D          

 28 30  0  0  0  0            999 V2000
    4.8699    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.6773    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    1.8914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    1.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    3.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    2.4398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8851    2.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4371    2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    2.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    2.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    2.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    1.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  1  0  0  0
 17 18  1  0  0  0  0
 17 27  1  6  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08018

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
JDRSQGJWTVRNGM-QFBILLFUSA-N

> <FORMULA>
C20H28ClN5

> <MOLECULAR_WEIGHT>
373.923

> <EXACT_MASS>
373.203323628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.977520564430441

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48898429916362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.3479270546666675

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.177868292440923

> <JCHEM_POLAR_SURFACE_AREA>
75.0

> <JCHEM_REFRACTIVITY>
108.71299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE

$$$$