BIR
  Mrv0541 02231215562D          

 32 33  0  0  0  0            999 V2000
   -2.0418   -2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3921   -1.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.7837    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5323   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    0.1518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6916   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -0.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -0.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3886   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -0.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -1.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 30  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  6  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  6  0  0  0
  8 31  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 32  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02062

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N)[P@](O)(=O)C[C@@]([H])(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N[C@@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1

> <INCHI_KEY>
CWJPVKSBGVPXRD-QMTMVMCOSA-N

> <FORMULA>
C21H27N2O5P

> <MOLECULAR_WEIGHT>
418.4232

> <EXACT_MASS>
418.165758496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017631511681973

> <JCHEM_AVERAGE_POLARIZABILITY>
42.608105929821605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-({[1,1'-biphenyl]-4-yl}methyl)propanamido]propanoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.6536434870606658

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.233485508979776

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.04377127961443461

> <JCHEM_PKA_STRONGEST_BASIC>
9.564494438726042

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
110.95000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02062

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine

$$$$