229
  Mrv0541 02231214322D          

 35 38  0  0  1  0            999 V2000
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    5.0305    0.0912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123   -1.5552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025    0.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    1.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    1.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3150   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    0.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025   -1.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7766   -0.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    1.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    1.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1209   -0.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -0.7338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7204   -0.7372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7204    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820   -1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1195   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580   -1.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  2  0  0  0  0
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  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
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 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 28  2  0  0  0  0
 14 15  2  0  0  0  0
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 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00229

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1

> <INCHI_KEY>
QYQDKDWGWDOFFU-IUODEOHRSA-N

> <FORMULA>
C18H23N9O4S3

> <MOLECULAR_WEIGHT>
525.628

> <EXACT_MASS>
525.103512339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03997111994864155

> <JCHEM_AVERAGE_POLARIZABILITY>
49.868318320031484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-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>
-0.33

> <JCHEM_LOGP>
-3.086673917079048

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.255530675454443

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.599421525454837

> <JCHEM_PKA_STRONGEST_BASIC>
8.344601293562485

> <JCHEM_POLAR_SURFACE_AREA>
172.46

> <JCHEM_REFRACTIVITY>
142.33649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00229

> <SECONDARY_ACCESSION_NUMBERS>
APRD00855

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cefotiam

> <SYNONYMS>
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefotiam; Cefotiamum; CTM

> <INTERNATIONAL_BRANDS>
Ceradon; Pansporin

> <SALTS>
Cefotiam hydrochloride

$$$$