074
  Mrv0541 02231216302D          

 31 31  0  0  0  0            999 V2000
   -5.3793    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2180   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.4397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600    0.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9526    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -0.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9726   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -2.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -0.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -0.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -1.5374    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 28  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  6  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 30  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 31  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02855

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CC(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(O)=O)[C@@]([H])(C)CC)C(=O)NCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1

> <INCHI_KEY>
UDNIFTKCMDIXFC-ABHRYQDASA-N

> <FORMULA>
C18H31N3O6

> <MOLECULAR_WEIGHT>
385.4552

> <EXACT_MASS>
385.221285739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992757994222715

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27561511192776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S,3S)-2-[(3S)-3-hydroxy-3-(propylcarbamoyl)propanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.28588615700000075

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.500301624572952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.862499534001838

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3053567838330005

> <JCHEM_POLAR_SURFACE_AREA>
136.04

> <JCHEM_REFRACTIVITY>
96.74719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02855

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline

> <SYNONYMS>
N-(3-Propylcarbamoyloxirane-2-carbonyl)-isoleucyl-proline

$$$$