AAF
  Mrv0541 02241213212D          

 32 34  0  0  0  0            999 V2000
   -3.0458    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    0.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8128    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2052   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -0.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    0.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.8892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6107    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    0.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  8  1  0  0  0  0
  5 31  1  1  0  0  0
  6 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  6  0  0  0
 10 32  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  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
 23 26  1  0  0  0  0
 24 25  1  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
M  END
> <DATABASE_ID>
DB07328

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CNC(=O)NC2=CC=C(C=C2)C(=O)OC)CC[C@]([H])(N1)C(=O)N1CCC[C@@]1([H])CN

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1

> <INCHI_KEY>
USDCNOQKDUFKRD-IKGGRYGDSA-N

> <FORMULA>
C20H29N5O4

> <MOLECULAR_WEIGHT>
403.4754

> <EXACT_MASS>
403.221954441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9823052455525505

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46860365908061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[({[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.20465464266666575

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.786930666750429

> <JCHEM_PKA_STRONGEST_BASIC>
9.447675303180004

> <JCHEM_POLAR_SURFACE_AREA>
125.79

> <JCHEM_REFRACTIVITY>
109.0618

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE

$$$$