Mrv0541 02231217522D          

 52 56  0  0  1  0            999 V2000
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   -6.6706   -3.7905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5146   -2.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1801    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3235    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04728

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
DBLVDAUGBTYDFR-SWMBIRFSSA-N

> <FORMULA>
C29H55N5O18

> <MOLECULAR_WEIGHT>
761.7697

> <EXACT_MASS>
761.354209981

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.732261442561612

> <JCHEM_AVERAGE_POLARIZABILITY>
74.39347278564168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-9.388836914

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
5

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.609698057575738

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.017412556724581

> <JCHEM_PKA_STRONGEST_BASIC>
9.766996799620323

> <JCHEM_POLAR_SURFACE_AREA>
406.2400000000001

> <JCHEM_REFRACTIVITY>
165.55900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lividomycin A

> <SYNONYMS>
lividomicina

$$$$