167
  Mrv0541 02241213022D          

 32 34  0  0  0  0            999 V2000
   -1.9023   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    0.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -0.5036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5908   -1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -1.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0328   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    0.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8221    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    0.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
 14 10  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 11 30  1  6  0  0  0
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 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  6  0  0  0
 28 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06866

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]1([H])O)C=C(C=C2)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1

> <INCHI_KEY>
NMOUMGFCBOWPAB-RZUBCFFCSA-N

> <FORMULA>
C23H28N2O4

> <MOLECULAR_WEIGHT>
396.4794

> <EXACT_MASS>
396.204907394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0038487008234226517

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84392179327444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.1919820548012152

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.7331667746436

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.203067322009095

> <JCHEM_PKA_STRONGEST_BASIC>
12.874599015927574

> <JCHEM_POLAR_SURFACE_AREA>
116.63000000000001

> <JCHEM_REFRACTIVITY>
122.0063

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

$$$$