AZL
  Mrv0541 02241213242D          

 32 33  0  0  0  0            999 V2000
   -5.7045   -0.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.9257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650   -0.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    0.4718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3342   -0.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    2.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.0994    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 31  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  1  0  0  0
 17 19  1  0  0  0  0
 17 32  1  6  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07400

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CC=CC=C1)(NC(=O)OCC)C(=O)N1CCC[C@@]1([H])C(=O)NNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1

> <INCHI_KEY>
AEHSFPPTWRQOFS-MSOLQXFVSA-N

> <FORMULA>
C21H33N5O4

> <MOLECULAR_WEIGHT>
419.5178

> <EXACT_MASS>
419.253254569

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0008458718989124

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08251393856873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-[(2R)-1-[(2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.5093036873333334

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.474776456993206

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.274816024110745

> <JCHEM_PKA_STRONGEST_BASIC>
10.198391237278926

> <JCHEM_POLAR_SURFACE_AREA>
125.79

> <JCHEM_REFRACTIVITY>
124.01239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE

$$$$