Mrv1909 03102118192D          

 47 50  0  0  1  0            999 V2000
    1.6418    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    1.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9273    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -1.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -0.9496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9061   -1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130   -1.3912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9680   -0.6066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7750   -0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4160    0.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6709    0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   -0.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0570    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101   -2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    2.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    1.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    1.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3576    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721    0.7264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7701   -0.4005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    1.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 14  1  0  0  0  0
 21 22  1  1  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  9 26  1  0  0  0  0
  6 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  4 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03293

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CC1=CC2=C(N(CCCO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C31H40F3N3O10/c1-17(36-8-12-44-21-5-2-3-6-22(21)46-16-31(32,33)34)13-18-14-19-7-10-37(23(19)20(15-18)28(35)41)9-4-11-45-30-26(40)24(38)25(39)27(47-30)29(42)43/h2-3,5-6,14-15,17,24-27,30,36,38-40H,4,7-13,16H2,1H3,(H2,35,41)(H,42,43)/t17-,24+,25+,26-,27+,30-/m1/s1

> <INCHI_KEY>
ZSZSAUNNNUTBDH-UPUDQGLBSA-N

> <FORMULA>
C31H40F3N3O10

> <MOLECULAR_WEIGHT>
671.667

> <EXACT_MASS>
671.266578989

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.015667479891965

> <JCHEM_AVERAGE_POLARIZABILITY>
67.13226809534562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-(3-{7-carbamoyl-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indol-1-yl}propoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.8768646749000949

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.22819405433111

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.689916057219052

> <JCHEM_PKA_STRONGEST_BASIC>
9.657407095842782

> <JCHEM_POLAR_SURFACE_AREA>
193.27

> <JCHEM_REFRACTIVITY>
161.2002999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-(3-{7-carbamoyl-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydroindol-1-yl}propoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03293

> <NAME>
Silodosin glucuronide

> <UNII>
61Q978167Z

$$$$