Mrv1909 02132020322D          

 77 80  0  0  0  0            999 V2000
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   -6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMOL0000045

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)OC([H])(CO)[C@@]([H])(O)[C@@]([H])(CO[C@]2([H])OC([H])(C(O)=O)[C@@]([H])(COC[C@]3([H])OC([H])(CO)[C@@]([H])(O)[C@@]([H])(CO[C@]4([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)C4([H])O)C3([H])N=C(C)O)[C@@]([H])(O)C2(C)O)C1([H])N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H54N2O23/c1-10(38)34-18-12(7-53-31-24(44)22(42)23(43)26(57-31)29(48)49)20(40)15(4-36)55-17(18)9-52-6-14-25(28(46)47)58-32(33(3,51)27(14)45)54-8-13-19(35-11(2)39)30(50)56-16(5-37)21(13)41/h12-27,30-32,36-37,40-45,50-51H,4-9H2,1-3H3,(H,34,38)(H,35,39)(H,46,47)(H,48,49)/t12-,13-,14+,15?,16?,17-,18?,19?,20-,21-,22+,23-,24?,25?,26?,27+,30+,31+,32+,33?/m0/s1

> <INCHI_KEY>
BVOZFCOTOYGLGD-VPQOAABJSA-N

> <FORMULA>
C33H54N2O23

> <MOLECULAR_WEIGHT>
846.786

> <EXACT_MASS>
846.311736007

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0025193398741536

> <JCHEM_AVERAGE_POLARIZABILITY>
81.33534631180771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,6R)-3-({[(2R,4R,5S)-4-({[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-6-{[(2R,4R,5S)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]methoxy}-4,5-dihydroxy-5-methyloxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-7.108322991405247

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6227191509261427

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1092200899953992

> <JCHEM_PKA_STRONGEST_BASIC>
2.5695355654922003

> <JCHEM_POLAR_SURFACE_AREA>
406.69000000000017

> <JCHEM_REFRACTIVITY>
180.37650000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,6R)-3-({[(2R,4R,5S)-4-({[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-6-{[(2R,4R,5S)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]methoxy}-4,5-dihydroxy-5-methyloxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$