ALZ
  Mrv0541 02241213232D          

 25 26  0  0  0  0            999 V2000
   -5.3515   -0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.8025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1180   -0.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    0.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  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
  8  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  6  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  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
M  END
> <DATABASE_ID>
DB07366

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)OCC1=CC=CC=C1)C(=O)NNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1

> <INCHI_KEY>
MOCIXHUQBOUBAK-HNNXBMFYSA-N

> <FORMULA>
C17H26N4O3

> <MOLECULAR_WEIGHT>
334.4133

> <EXACT_MASS>
334.200490718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0008484710410175

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28247247396263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.7571614796666659

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.402356008379996

> <JCHEM_PKA_STRONGEST_BASIC>
10.199207716222885

> <JCHEM_POLAR_SURFACE_AREA>
96.69000000000001

> <JCHEM_REFRACTIVITY>
101.96000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07366

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER

$$$$