Mrv0541 02231217252D          

 33 35  0  0  1  0            999 V2000
    6.8860   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -3.0706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1716   -3.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -2.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6564   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -4.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -1.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -2.0856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3654   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -1.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1068    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    0.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2326    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   -3.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -4.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04092

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/t14-,16+,17-,18-,19-/m0/s1

> <INCHI_KEY>
YVUUZAPYLPWFHE-HXFGRODQSA-N

> <FORMULA>
C23H33N5O5

> <MOLECULAR_WEIGHT>
459.5386

> <EXACT_MASS>
459.248169191

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9570557161206483

> <JCHEM_AVERAGE_POLARIZABILITY>
47.90938233751826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamide

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.4238883393333324

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.759759144752298

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109402472777399

> <JCHEM_PKA_STRONGEST_BASIC>
8.348132401341932

> <JCHEM_POLAR_SURFACE_AREA>
159.06

> <JCHEM_REFRACTIVITY>
120.17139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04092

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Apstatin

$$$$