71392
  -OEChem-10061700193D

 45 47  0     1  0  0  0  0  0999 V2000
    0.6807   -0.6049    1.0212 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    2.0783   -2.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -1.3690   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.1544    1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    2.1186    1.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.9043   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    1.7835   -0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    2.2278    0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    1.0358    0.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8101   -1.3812   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -0.4153   -0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8095    2.0855    0.0517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9254    1.7829   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -2.7782    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.5177   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.6119    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    1.8269    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.4751   -0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1711   -0.0003   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609   -0.5752    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.7720   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -2.2584   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -2.0611    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -2.8190    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    1.4096    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.4082   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    3.1096    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -3.4412    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -3.2449   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -2.7561    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -2.1618   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.5542   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -1.9704   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    1.5267   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    1.8066   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -1.5098    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.1167    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.3634    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    3.2254    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.0994    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -0.3228   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -2.7465   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -2.5018   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.5315    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -3.8897    0.1880 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 36  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
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13300

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
RPBAFSBGYDKNRG-NJBDSQKTSA-N

> <FORMULA>
C16H21N3O4S

> <MOLECULAR_WEIGHT>
351.42

> <EXACT_MASS>
351.125277342

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.644506128046125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-2.3075160687749023

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.051768056111065

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2508891373711712

> <JCHEM_PKA_STRONGEST_BASIC>
7.595397569330475

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
90.5455

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epicillin

> <JCHEM_VEBER_RULE>
0

$$$$