Mrv1652310211601412D          

 35 38  0  0  1  0            999 V2000
   10.3236    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236   -0.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9736   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -3.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361   -3.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861   -0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -2.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6656   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613   -1.4564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2163   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163   -2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613   -3.3102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6656   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -3.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8046   -3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -4.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -5.2412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -5.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -5.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -4.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 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
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  1  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12702

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C(=O)C(=CC2=CC=CC=C12)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@@H](O)CN(C)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1

> <INCHI_KEY>
HXLOHDZQBKCUCR-WOZUAGRISA-N

> <FORMULA>
C25H36N4O5S

> <MOLECULAR_WEIGHT>
504.65

> <EXACT_MASS>
504.240641449

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.8306845474622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,3R,5S)-8-[(2R)-2-hydroxy-3-(N-methylmethanesulfonamido)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-(propan-2-yl)-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
-0.09905160633333457

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.047281168857666

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.315921940928156

> <JCHEM_PKA_STRONGEST_BASIC>
8.187692931170886

> <JCHEM_POLAR_SURFACE_AREA>
110.26

> <JCHEM_REFRACTIVITY>
134.54199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,3R,5S)-8-[(2R)-2-hydroxy-3-(N-methylmethanesulfonamido)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-2-oxoquinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12702

> <SECONDARY_ACCESSION_NUMBERS>
DB05655

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Velusetrag

> <SYNONYMS>
Velusetrag

$$$$