2S8
  Mrv0541 02241213072D          

 28 29  0  0  0  0            999 V2000
   -3.7469    1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    0.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7469    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -0.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    0.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  6  0  0  0
  5 13  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
  4 14  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06982

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCCCCNC(=O)OC(C)(C)C)(C(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1

> <INCHI_KEY>
AWVCKFLATUTBCX-INIZCTEOSA-N

> <FORMULA>
C21H30N2O4

> <MOLECULAR_WEIGHT>
374.4739

> <EXACT_MASS>
374.220557458

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9942737812323057

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48141422735933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-8-{[(tert-butoxy)carbonyl]amino}-2-(1H-indol-3-yl)octanoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.424122675

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.668319033660314

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.760362148784026

> <JCHEM_POLAR_SURFACE_AREA>
91.42

> <JCHEM_REFRACTIVITY>
104.49080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid

$$$$