Mrv0541 02231217542D          

 24 25  0  0  1  0            999 V2000
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04778

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](N[C@@H](NCC(O)O)NC1=CC=C(CN)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1

> <INCHI_KEY>
LPSXGZAUAOMRNU-FZKQIMNGSA-N

> <FORMULA>
C18H26N4O2

> <MOLECULAR_WEIGHT>
330.4246

> <EXACT_MASS>
330.205576096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993294782364273

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58066688080828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(R)-{[4-(aminomethyl)phenyl]amino}({[(1R)-1-phenylethyl]amino})methyl]amino}ethane-1,1-diol

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.6425509020000002

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.698510992161829

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194487828398113

> <JCHEM_PKA_STRONGEST_BASIC>
9.407953971951056

> <JCHEM_POLAR_SURFACE_AREA>
102.57

> <JCHEM_REFRACTIVITY>
96.76650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SC45647

$$$$