71141
  -OEChem-10051722013D

 54 56  0     1  0  0  0  0  0999 V2000
    0.7936    1.3236   -2.3169 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2763   -0.4282 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -2.4627    0.2276 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    3.2856   -0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.7543    2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    2.7304    2.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    0.5319    1.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    0.5737    2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -5.8046    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -4.6863   -1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    2.0163    0.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.9485   -0.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8814   -1.3073   -0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    0.8599   -0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -3.3476    0.7618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652   -0.9321   -0.1204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1387    0.3943   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    2.1897   -0.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3042    2.4618   -1.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8752    1.9678    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.7809    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.6609   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    1.6757   -2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    1.4806   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.2211   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.5974    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    3.8423   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -1.0286   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -0.2096   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.2696    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -3.5537    0.7255 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0734   -4.7141   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282   -2.7043   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    3.5186   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.6056   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    2.6519   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    0.9165   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473    1.9444   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    1.9818    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    4.6157   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    4.3030   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    3.0774   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -1.1510   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   -0.9562   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    2.6518    3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -1.4546    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -1.9874   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -3.8240    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -2.5727    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -4.1698    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4346   -3.3091   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780   -2.8881    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -2.9447   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -6.5423   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  2  0  0  0  0
  6 26  1  0  0  0  0
  6 45  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 32  1  0  0  0  0
  9 54  1  0  0  0  0
 10 32  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  2  0  0  0  0
 15 31  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H](N)C(O)=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1

> <INCHI_KEY>
JSDXOWVAHXDYCU-VXSYNFHWSA-N

> <FORMULA>
C16H21N7O7S3

> <MOLECULAR_WEIGHT>
519.57

> <EXACT_MASS>
519.066459566

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91682129259954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-(2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-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>
-1.52

> <JCHEM_LOGP>
-3.622441154936322

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3947853887623243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5565586827214632

> <JCHEM_PKA_STRONGEST_BASIC>
8.823978487965212

> <JCHEM_POLAR_SURFACE_AREA>
202.85999999999999

> <JCHEM_REFRACTIVITY>
133.3421

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefminox

> <JCHEM_VEBER_RULE>
0

$$$$