Mrv0541 05041409312D          

 34 35  0  0  1  0            999 V2000
    7.4710    2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3642    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7322    3.6805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    4.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4268    3.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    2.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    4.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    5.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068    2.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    5.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  1  1  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  1  0  0  0
 21 12  2  0  0  0  0
 13 21  1  6  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  4  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  2  0  0  0  0
 29  9  1  0  0  0  0
 29 18  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 11 31  1  1  0  0  0
 13 32  1  6  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
M  CHG  2  23  -1  25  -1
M  END
> <DATABASE_ID>
DB02968

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(COC(=O)[C@@]([H])(N=C([O-])CC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1

> <INCHI_KEY>
USNINKBPBVKHHZ-CYUUQNCZSA-L

> <FORMULA>
C19H23N3O7S

> <MOLECULAR_WEIGHT>
437.467

> <EXACT_MASS>
437.125670795

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2889170409114207

> <JCHEM_AVERAGE_POLARIZABILITY>
42.32814097814013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(1-oxido-2-phenylethylidene)amino]acetyl]oxy}propanoate

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-3.5110849431831372

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.815782735200936

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3225182030399785

> <JCHEM_PKA_STRONGEST_BASIC>
8.6087491758899

> <JCHEM_POLAR_SURFACE_AREA>
177.19999999999996

> <JCHEM_REFRACTIVITY>
128.0635

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02968

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Penicillin G Acyl-Serine

$$$$