Mrv0541 04191212122D          

 24 26  0  0  1  0            999 V2000
    4.2917   -3.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0042   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -2.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917   -2.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.9167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0042   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -5.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -5.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -4.1042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  7  1  0  0  0  0
  5 11  1  1  0  0  0
 12  2  2  0  0  0  0
 10 13  1  1  0  0  0
 14  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  2  0  0  0  0
 24 22  2  0  0  0  0
  3  2  1  0  0  0  0
 15  9  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00447

> <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-UTUOFQBUSA-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>
32.13150020125583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-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>
86.63750000000002

> <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>
DB00447

> <SECONDARY_ACCESSION_NUMBERS>
APRD01077

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Loracarbef

> <SYNONYMS>
Anhydrous loracarbef; Loracarbef; Loracarbef anhydrous; Loracarbef, anhydrous; Loracarbefum

> <PRODUCTS>
Lorabid

> <INTERNATIONAL_BRANDS>
Lorafem; Lorbef

> <SALTS>
Loracarbef monohydrate

$$$$