6436140
  -OEChem-10051722263D

 51 54  0     1  0  0  0  0  0999 V2000
   -2.6097   -0.6881    0.9979 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -2.5617   -1.4199 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    3.1476   -1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    3.0864   -0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546    1.3377    1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    1.3252   -2.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    2.1519    1.9389 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1528    0.3230    3.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0429   -2.2540   -1.6471 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6442   -1.2800    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    1.5307   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    1.0566   -0.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.9066    2.0042 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7748   -1.5669   -0.6319 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5246    1.1162    0.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6916    1.8509    0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6091    2.3758   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    1.0798   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.8788    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.0143    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960    0.8655    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    1.8143   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -0.5192    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    0.0213   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    0.2845    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -1.4216   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -0.1798   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0209   -2.0048    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    0.1268    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.9462   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -3.4062    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.3331    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -1.4060   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -3.8406   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465   -1.0994   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    1.5759    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    2.6640    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    0.6078   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.9418    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -0.6452    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -1.5976    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    0.1884   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502    0.3521   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    1.3605    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    3.6148   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -1.4583    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.1924   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -0.0828    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916   -4.0623    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -1.9992   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636   -4.8478   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 38  1  0  0  0  0
 13 29  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 47  1  0  0  0  0
 31 34  2  0  0  0  0
 31 49  1  0  0  0  0
 32 35  2  0  0  0  0
 32 48  1  0  0  0  0
 33 35  1  0  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
M  CHG  4   7  -1   9  -1  13   1  14   1
M  END
> <DATABASE_ID>
DB11592

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(\C=C\C3=CC=C(C=C3[N+]([O-])=O)[N+]([O-])=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1

> <INCHI_KEY>
LHNIIDJCEODSHA-OQRUQETBSA-N

> <FORMULA>
C21H16N4O8S2

> <MOLECULAR_WEIGHT>
516.5

> <EXACT_MASS>
516.040955839

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
46.681068562332044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.4796066776666668

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.28768100361518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.06544049230861

> <JCHEM_PKA_STRONGEST_BASIC>
-3.239019145111928

> <JCHEM_POLAR_SURFACE_AREA>
172.99

> <JCHEM_REFRACTIVITY>
125.92239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$