Mrv0541 05311207132D          

 33 35  0  0  0  0            999 V2000
    2.2961    7.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    7.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    7.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964    9.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   10.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    7.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8672    7.3083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4395    7.7208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5615   10.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    7.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7453    7.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3152   10.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753    9.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    8.7128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1527    7.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    8.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    6.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   11.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826   10.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    9.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   10.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    9.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    6.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657    7.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    7.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    8.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    8.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    6.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    8.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    6.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    7.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566    8.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
  6 16  1  1  0  0  0
  7 17  1  1  0  0  0
 18 12  1  0  0  0  0
 19  4  2  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 20 13  2  0  0  0  0
 21  5  2  0  0  0  0
 21  9  1  0  0  0  0
 22  5  1  0  0  0  0
 22 13  1  0  0  0  0
 14 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7 29  1  1  0  0  0
  8 30  1  6  0  0  0
 10 31  1  1  0  0  0
 11 32  1  1  0  0  0
 14 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01910

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC[C@]([H])(N)C(O)=O)C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1

> <INCHI_KEY>
LMXOHSDXUQEUSF-YECHIGJVSA-N

> <FORMULA>
C15H23N7O5

> <MOLECULAR_WEIGHT>
381.387

> <EXACT_MASS>
381.176066881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0035127254550495

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68408382959907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-5.1386892308659196

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.481290772087096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.944128511684566

> <JCHEM_PKA_STRONGEST_BASIC>
10.180205678501173

> <JCHEM_POLAR_SURFACE_AREA>
208.64999999999995

> <JCHEM_REFRACTIVITY>
92.67839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01910

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sinefungin

> <SYNONYMS>
(2S,5S)-2,5-diamino-6-[(2R,3S,R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]hexanoic acid; 6,9-Diamino-1-(6-amino-9H-purin-9-yl)-1,5,6,7,8,9-hexadeoxy-beta-D-ribo-decofuranuronic acid; 6,9-Diamino-1-(6-amino-9H-purin-9-yl)-1,5,6,7,8,9-hexadeoxydecofuranuronic acid; Adenosyl-ornithine; Sinefungin; sinefungina; sinefungine; sinefunginum

$$$$