6436055
  -OEChem-10061700233D

 49 51  0     1  0  0  0  0  0999 V2000
    0.8171   -1.8834    0.1911 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4414   -1.6720    1.4059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    2.6675    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -1.4165    0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.5898    1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    2.3159   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    1.9518    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -1.1178   -1.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.6101    0.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    0.0147    0.6709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489   -0.7584   -0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915   -2.3692    0.5426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457   -2.0243   -0.8854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.5686    1.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4254    0.2791    1.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4647    1.4740    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    0.6099    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.5443   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.9187    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.6314   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    1.9202   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    0.8923    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    0.4493   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    0.8314   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -0.3461    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.6603   -2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -1.5920   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -0.7437    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    0.7846   -2.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629   -1.4643   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -0.8465    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.3668    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -2.4367    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -2.5242   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.8457    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    0.3536   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.0896   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    3.4730    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184    0.5234   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    2.3957   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    2.2396   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.5490    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    0.0584   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    1.4045   -3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.2340   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -2.7393    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -2.5975    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4289   -2.5629   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9139   -1.9256   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
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  7 22  2  0  0  0  0
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  9 17  1  0  0  0  0
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 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13461

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1

> <INCHI_KEY>
HJJRIJDTIPFROI-NVKITGPLSA-N

> <FORMULA>
C17H19N5O6S2

> <MOLECULAR_WEIGHT>
453.49

> <EXACT_MASS>
453.0776757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72067095326095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.9116672145325254

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.64721483296217

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1111031506451816

> <JCHEM_PKA_STRONGEST_BASIC>
4.13185862243821

> <JCHEM_POLAR_SURFACE_AREA>
177.94

> <JCHEM_REFRACTIVITY>
109.24329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefcapene

> <JCHEM_VEBER_RULE>
0

$$$$