Mrv1652305052017412D          

 26 28  0  0  0  0            999 V2000
 9997.851410000.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.136910000.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1368 9999.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8513 9999.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.350510000.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.565910000.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5658 9999.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3505 9999.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8353 9999.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6603 9999.8627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0728 9999.1482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.8979 9999.1482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.3103 9999.8627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.897910000.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.072810000.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3105 9998.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6603 9998.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1353 9999.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.135510001.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.310510001.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6054 9998.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0534 9997.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2464 9997.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3084 9997.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7563 9996.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1153 9996.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10  9  1  1  0  0  0
 14 20  1  6  0  0  0
 20 19  1  0  0  0  0
 13 18  1  1  0  0  0
 12 16  1  6  0  0  0
 11 17  1  6  0  0  0
  8 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 23  1  1  0  0  0
 22 21  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109687

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=C(NC2=CC=CC=C12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1

> <INCHI_KEY>
CPXSBHKDEPPWIX-RAYCSJGISA-N

> <FORMULA>
C17H22N2O7

> <MOLECULAR_WEIGHT>
366.37

> <EXACT_MASS>
366.142701056

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57240272353713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl}propanoic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-3.9234449411073222

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.571678950519285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9626023925177956

> <JCHEM_PKA_STRONGEST_BASIC>
9.36429507354493

> <JCHEM_POLAR_SURFACE_AREA>
169.26

> <JCHEM_REFRACTIVITY>
89.19859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109687

> <GENERIC_NAME>
Tryptophan 2-C-mannoside

$$$$