Mrv0541 02231217352D          

 24 26  0  0  1  0            999 V2000
   -0.8846    1.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    1.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4956    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    1.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6905   -0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4049    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -1.3885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    2.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04293

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](C(=O)N[C@@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12-/m1/s1

> <INCHI_KEY>
JAPHQRWPEGVNBT-IJLUTSLNSA-N

> <FORMULA>
C16H16ClN3O4

> <MOLECULAR_WEIGHT>
349.769

> <EXACT_MASS>
349.082933722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3712633562350949

> <JCHEM_AVERAGE_POLARIZABILITY>
34.146770479422365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.3987051238230426

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.851598882470409

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9341284950985638

> <JCHEM_PKA_STRONGEST_BASIC>
7.228516114806168

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
86.63750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04293

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

$$$$