Mrv1652310211601022D          

 27 30  0  0  1  0            999 V2000
    7.0646    3.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    3.4275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6445    2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    3.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    4.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    2.8129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    2.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.3448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7169    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5279    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    3.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12587

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3=NC(=CS3)C3=C[C@H](C)NC3)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1

> <INCHI_KEY>
XFGOMLIRJYURLQ-GOKYHWASSA-N

> <FORMULA>
C18H21N3O4S2

> <MOLECULAR_WEIGHT>
407.5

> <EXACT_MASS>
407.097348516

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16846776989362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-({4-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.753209565583438

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999785681486888

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0775923712032616

> <JCHEM_PKA_STRONGEST_BASIC>
9.813464706450455

> <JCHEM_POLAR_SURFACE_AREA>
102.76

> <JCHEM_REFRACTIVITY>
104.98999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-({4-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12587

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Razupenem

> <SYNONYMS>
Razupenem

$$$$