923
  Mrv0541 02231215062D          

 36 39  0  0  1  0            999 V2000
    6.8758   -0.3017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.9358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0167    0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    2.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302   -2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    2.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4221    0.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4221    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7757   -0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -0.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 17 10  1  1  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
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 12 29  2  0  0  0  0
 13 30  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 36  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00923

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1

> <INCHI_KEY>
SLAYUXIURFNXPG-CRAIPNDOSA-N

> <FORMULA>
C20H21N7O6S2

> <MOLECULAR_WEIGHT>
519.554

> <EXACT_MASS>
519.099472819

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.011399494579764

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26977347699906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-3.184294087958678

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1847871431483035

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.46316186122835

> <JCHEM_PKA_STRONGEST_BASIC>
8.93096720320493

> <JCHEM_POLAR_SURFACE_AREA>
193.63

> <JCHEM_REFRACTIVITY>
139.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00923

> <SECONDARY_ACCESSION_NUMBERS>
APRD00853

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceforanide

> <SYNONYMS>
(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 7-[O-(aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid; 7β-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid; Ceforanide; Ceforanido; Ceforanidum

> <INTERNATIONAL_BRANDS>
Precef

$$$$