8IN
  Mrv0541 02231216152D          

 29 31  0  0  0  0            999 V2000
    1.1934   -0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    2.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -1.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.8563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    1.5708    0.0000 O   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
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  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
 11 13  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
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02504

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CC(N)=O)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)

> <INCHI_KEY>
AQEYCNKFBRLUOT-UHFFFAOYSA-N

> <FORMULA>
C21H25N2O5P

> <MOLECULAR_WEIGHT>
416.4074

> <EXACT_MASS>
416.150108432

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0927558388122673

> <JCHEM_AVERAGE_POLARIZABILITY>
43.47116995536349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}propyl)phosphonic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.582295089

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.291379662647554

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.809164917777463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5316063906313326

> <JCHEM_POLAR_SURFACE_AREA>
114.78

> <JCHEM_REFRACTIVITY>
111.5947

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02504

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid

$$$$