Mrv1909 11271903262D          

 33 37  0  0  0  0            999 V2000
   -0.8603   -0.6670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    1.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    0.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -2.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    0.5705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2893   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3200   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -0.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
 10  2  1  6  0  0  0
 15  3  1  1  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 32  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 29  2  0  0  0  0
 23 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03583

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)\C(C2=C1C=CC(=C2)S(=O)(=O)N1CCC(O)CC1)=C1/N([H])C2=CC=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>
AYOAIABDFUJDKQ-SQJPUDIVSA-N

> <FORMULA>
C22H23N3O5S

> <MOLECULAR_WEIGHT>
441.5

> <EXACT_MASS>
441.135841551

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.733583824093536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1',2'-dihydro-1H,3H-[2,3'-biindolyliden]-2'-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.005576460333332756

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.500227247564569

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.54708180708804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.885658057082461

> <JCHEM_POLAR_SURFACE_AREA>
118.96999999999998

> <JCHEM_REFRACTIVITY>
119.83239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03583

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02828

> <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

$$$$