Mrv1909 12031915132D          

 36 38  0  0  0  0            999 V2000
   -0.7144    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4287   -1.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4287   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1432   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  6  0  0  0
  5  7  1  0  0  0  0
  5  1  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  1  0  0  0
  7  8  1  0  0  0  0
 12 20  1  1  0  0  0
 13 12  1  0  0  0  0
 13 19  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 13  1  0  0  0  0
 16 18  1  6  0  0  0
 17 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  1  0  0  0
 14  4  1  1  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  1  0  0  0
 25 26  1  0  0  0  0
 26 29  1  6  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27 30  1  6  0  0  0
 23 31  1  6  0  0  0
 24 18  1  1  0  0  0
 21 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04679

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
MGSDFCKWGHNUSM-QVPNGJTFSA-N

> <FORMULA>
C20H35NO15

> <MOLECULAR_WEIGHT>
529.4896

> <EXACT_MASS>
529.200669455

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.48584579798464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-5.715335736333333

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.108091312535265

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.443344786113856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182629439554

> <JCHEM_POLAR_SURFACE_AREA>
257.31999999999994

> <JCHEM_REFRACTIVITY>
110.30759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Human blood group H type 1 trisaccharide

> <SYNONYMS>
alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc; globo-H; H type I; H type I epitope; H type I trisaccharide; α-L-Fuc-(1→2)-β-D-Gal-(1→3)-β-D-GlcNAc; αLFuc(1-2)βDGal(1-3)βDGlcNAc

$$$$