6098
  -OEChem-10051719303D

 47 50  0     1  0  0  0  0  0999 V2000
    2.4820   -1.6358    2.4795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    1.0013   -1.5678 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    0.0439    2.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -0.9998   -0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    0.8265    1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    2.8423   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    0.4232   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    0.9999    0.7325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.0620    0.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -0.7869   -0.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    1.9060   -0.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9663    0.2107   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -0.0378    0.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5710    1.7234    1.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6120    0.7885    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    1.1793   -2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -1.1030   -2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.0047    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.6910    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.9104   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.4588   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    1.4381   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -1.4828   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    2.7951   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.0809    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.8727   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -3.0688    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.8604   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -3.4584   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    2.9108   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.9996    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.6264    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    2.1210   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.4211   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731    0.7409   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.9420   -3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -1.8183   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   -1.5833   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.1612    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -0.9887    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    2.7745   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309    3.3326   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    3.3618    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -1.4175   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -3.5441    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -3.1650   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -4.2266   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 39  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 30  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 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01147

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
LQOLIRLGBULYKD-JKIFEVAISA-N

> <FORMULA>
C19H18ClN3O5S

> <MOLECULAR_WEIGHT>
435.881

> <EXACT_MASS>
435.065569098

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994387015622813

> <JCHEM_AVERAGE_POLARIZABILITY>
41.637534363969586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.301739658333334

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.646550253028195

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.749784586466144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4127229030250082

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
106.6371

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$