Mrv1909 05201915162D          

 25 27  0  0  1  0            999 V2000
   -2.4860   -2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -3.2036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4464   -3.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -3.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -2.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3194   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    0.0339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.6561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4421   -0.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.1712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5616   -0.4261    0.0000 C   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  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15338

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CCCN1C(=O)[C@H](CC1=CSC=N1)NC(=O)[C@H]1NC(=O)O[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1

> <INCHI_KEY>
WTXWDXWZGJGIHV-URBCHYCLSA-N

> <FORMULA>
C16H22N4O4S

> <MOLECULAR_WEIGHT>
366.44

> <EXACT_MASS>
366.136176378

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27926618995123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5S)-5-methyl-N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.01887413233333257

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.982773639551276

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.400349472194947

> <JCHEM_PKA_STRONGEST_BASIC>
2.4555038787431323

> <JCHEM_POLAR_SURFACE_AREA>
100.63000000000001

> <JCHEM_REFRACTIVITY>
89.38829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15338

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rovatirelin

> <SYNONYMS>
Rovatirelin

$$$$