Mrv0541 02231218062D          

 43 45  0  0  1  0            999 V2000
    4.5080   -4.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    2.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152   -0.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631   -0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8099    3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7382    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  2  0  0  0  0
  5 34  1  0  0  0  0
  5 41  1  0  0  0  0
  6 33  2  0  0  0  0
  7 34  2  0  0  0  0
  8 12  1  0  0  0  0
  8 40  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 16 10  1  6  0  0  0
 10 21  1  0  0  0  0
 22 11  1  1  0  0  0
 11 33  1  0  0  0  0
 12 37  2  0  0  0  0
 13 14  1  6  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
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 22 25  1  0  0  0  0
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 24 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05102

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H](C(C)C)NC(=O)C1=NOC(C)=C1)CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1

> <INCHI_KEY>
CAYJBRBGZBCZKO-BHGBQCOSSA-N

> <FORMULA>
C31H39FN4O7

> <MOLECULAR_WEIGHT>
598.6624

> <EXACT_MASS>
598.280277827

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2768361430002702e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
62.56447418595246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.2100792806666645

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.99780662894541

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.496882811274155

> <JCHEM_PKA_STRONGEST_BASIC>
-0.592260379160507

> <JCHEM_POLAR_SURFACE_AREA>
156.7

> <JCHEM_REFRACTIVITY>
157.2441

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05102

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rupintrivir

> <SYNONYMS>
Rupintrivir

$$$$