25021186
  -OEChem-10051721133D

 54 56  0     1  0  0  0  0  0999 V2000
    8.8174    1.7027   -0.6943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    3.2763   -0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    0.3364   -0.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    0.2129    1.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -0.2044   -0.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342    0.6577    1.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.8882   -0.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1123    1.2822   -0.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3090    2.2187   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    2.6406   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.1979    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.5706   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -0.5057    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.4498   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -1.4853   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226   -1.7440   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -0.0663    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -1.1475   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824   -1.0254   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383   -2.7876   -1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477   -0.9124   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982    0.1619   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -1.7694    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898    0.3788   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -1.5526    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -0.4784    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.5535   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.3941    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    2.3409    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    2.3100   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    2.5471   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    3.2362   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    0.1109    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.1150    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    3.9639   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -0.6154   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.5789   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.4917    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.4640   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.3722   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -2.0339   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.2915    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -2.1779   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -1.0648   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2408   -1.2148   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7282   -3.7575   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6014   -2.5381   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106   -2.8780   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6398    0.7876    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091    1.3616    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752    0.8283   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149   -2.6092    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008   -2.2196    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -0.3218    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 35  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
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  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
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  7  9  1  0  0  0  0
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  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08019

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWCMAGONQJHIJZ-LPHOPBHVSA-N/SDF?record_type=3d

> <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

$$$$