71807
  -OEChem-10061700283D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.3256   -2.9241   -2.1484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -3.9922    0.9065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -0.5541    1.1770 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.9296   -2.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -1.3720   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.0549    1.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.2110    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    2.5731    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    0.8862   -0.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.7343   -0.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.0807    0.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2989   -1.4052   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -0.4498   -0.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2974    2.0702    0.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3335    1.7068   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -2.7679    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -1.6262   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -0.5831    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    2.3437    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    1.8400   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7217    0.3709   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -0.5067   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.0708    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    2.1752   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -1.8634   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.4275    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -2.3239    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    1.5145    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.5070   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    3.1170    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -3.4270    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -3.2761   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -2.6826    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.1420   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -2.2492   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.6901   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    1.0401   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    2.0423   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129   -1.4722    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -0.1422   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    0.6165    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    2.9271    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    1.2188    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    2.1399   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -1.7688    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13686

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1

> <INCHI_KEY>
JKXQBIZCQJLVOS-GSNLGQFWSA-N

> <FORMULA>
C17H18Cl2N2O5S

> <MOLECULAR_WEIGHT>
433.3

> <EXACT_MASS>
432.0313483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6223110004661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.2167353486666674

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.196400460207819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2624407377449667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.21425725574428

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
100.2268

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clometocillin

> <JCHEM_VEBER_RULE>
0

$$$$