3TP
  Mrv0541 02241213102D          

 28 30  0  0  0  0            999 V2000
    2.5410   -2.8681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7125   -3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -4.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -3.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -2.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4972   -3.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -0.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.5580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -3.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -2.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  1  0  0  0
  1 27  1  1  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 26  1  1  0  0  0
 15 28  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07067

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1

> <INCHI_KEY>
SQCDMTZMCHZYGO-FZMZJTMJSA-N

> <FORMULA>
C17H22N4O4S

> <MOLECULAR_WEIGHT>
378.446

> <EXACT_MASS>
378.136175902

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7717050846156547

> <JCHEM_AVERAGE_POLARIZABILITY>
39.894488569391825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.7847826416666671

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.415772860808747

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.167624034069696

> <JCHEM_PKA_STRONGEST_BASIC>
7.528955122985024

> <JCHEM_POLAR_SURFACE_AREA>
119.38999999999999

> <JCHEM_REFRACTIVITY>
108.14959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE

$$$$