6713928
  -OEChem-04241819383D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.8409    0.7604    1.0707 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -2.2962   -1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    1.3169   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791   -0.7809    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.7074    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -0.9441    0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.6272   -0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.8339    0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -0.9471    1.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5039    1.4236    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.3229   -0.3694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7545   -2.0007    0.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9223   -1.8735   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    1.6678    1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    2.7387   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.1959   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.5109    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -1.1312   -0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1257    0.3680   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    1.1051   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    0.9753    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    2.4888   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    2.3591    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -2.1852   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    3.1157   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -1.2813    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    0.4582   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -2.9924    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    2.3594    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    2.1197    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.7412    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    3.4935    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    2.6041   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    3.1587   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -1.4398   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -1.4975   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1054    1.2536   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    0.6276   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    0.4118    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    3.0781   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    2.8481    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731   -2.7205   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -1.9824   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    4.1932   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13836

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1

> <INCHI_KEY>
FZECHKJQHUVANE-MCYUEQNJSA-N

> <FORMULA>
C17H19N3O4S

> <MOLECULAR_WEIGHT>
361.42

> <EXACT_MASS>
361.109627278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35800090048764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-3,3-dimethyl-6-[(2R)-2-(methylideneamino)-2-phenylacetamido]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
-0.377170084032125

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.852923152727355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.235814212076723

> <JCHEM_PKA_STRONGEST_BASIC>
4.144011801592737

> <JCHEM_POLAR_SURFACE_AREA>
99.07000000000001

> <JCHEM_REFRACTIVITY>
90.86550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metampicillin

> <JCHEM_VEBER_RULE>
0

$$$$