6328657
  -OEChem-10051722143D

 51 54  0     1  0  0  0  0  0999 V2000
    0.3956    1.3385   -2.2249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -0.0810   -0.4943 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -3.6997    1.4062 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    2.1627    2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    3.1750    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    1.0032    2.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    1.2665    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.8458   -1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    1.0428   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617   -1.3251   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    2.2590    0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.1650   -0.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119   -0.4749   -0.9752 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -2.9930   -0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -5.3254    0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    2.5893   -0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1454    2.3756   -0.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2498    2.2734    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    2.0417    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.8283   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    1.7118   -2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    1.6608   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    1.9840    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.7446    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -0.5265   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -1.8415    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270   -0.0195   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039   -1.3096   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -2.0230    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328   -4.0333    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -2.5789   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417   -3.4289   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0420   -2.6185   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491    0.8107   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    3.6264   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    3.2649   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    2.6444   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.9041   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.6004   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    2.2396    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    2.0451   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    3.1810    3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -1.2860    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.8794   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521   -4.4983    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1071   -2.7981   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    1.8381   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774    0.2763   -3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    0.3317   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -6.1003    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -5.5665   -0.4943 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 27  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
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 12 39  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
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 29 43  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 48  1  0  0  0  0
 34 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZBHXIWJRIFEVQY-IHMPYVIRSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]12SCC(CSC(=O)C3=CC=CO3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1

> <INCHI_KEY>
ZBHXIWJRIFEVQY-IHMPYVIRSA-N

> <FORMULA>
C19H17N5O7S3

> <MOLECULAR_WEIGHT>
523.55

> <EXACT_MASS>
523.029011429

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
49.82596019385111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.42835950370902737

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.756717003917354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.833695394661705

> <JCHEM_PKA_STRONGEST_BASIC>
4.190835797704258

> <JCHEM_POLAR_SURFACE_AREA>
177.42

> <JCHEM_REFRACTIVITY>
124.51459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftiofur

> <JCHEM_VEBER_RULE>
0

$$$$