RYU
  Mrv0541 02231217022D          

 31 35  0  0  0  0            999 V2000
   -1.6562   -2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7297   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    2.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    0.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  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  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03583

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCN(CC1)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)\C2=C1/NC2=C(C=CC=C2)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1

> <INCHI_KEY>
InChIKey=AYOAIABDFUJDKQ-SQJPUDIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18247054741926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
441.135841551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3S)-3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.005576460333332756

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
441.5

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.500227247564567

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.54708180708804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8856580570824617

> <JCHEM_POLAR_SURFACE_AREA>
118.97

> <JCHEM_REFRACTIVITY>
119.83239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S)-3-hydroxy-3-methyl-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One

$$$$