15541
  -OEChem-10051719263D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.8990   -1.0750    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.4127   -1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    1.5502    0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    2.9160   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -1.0676   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -1.1393   -2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -2.0518   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -2.6573    0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    1.4123   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -0.6128   -0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3976    0.9155   -0.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4735   -1.1943    0.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7681    1.5064   -0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8631    0.9000    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8634   -0.6398    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9225   -0.5798   -0.7714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9041    0.9581   -0.8241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2281   -1.0681   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    1.1719    0.7566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7132   -0.3209    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -3.2212    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.9026    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    1.9821    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.9448   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    1.2572    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.9143    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    1.3560   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.2203    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.0280    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.3187   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.9645   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    2.4300   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.4235   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -0.6411    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -0.5858    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    3.3146   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -2.0286   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -2.0828   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -3.1451    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -4.2915    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.7858    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.4921    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -0.1305    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    0.9929    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    3.0541    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    1.7421    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    1.7980    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00919

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UNFWWIHTNXNPBV-WXKVUWSESA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

> <INCHI_KEY>
UNFWWIHTNXNPBV-WXKVUWSESA-N

> <FORMULA>
C14H24N2O7

> <MOLECULAR_WEIGHT>
332.3496

> <EXACT_MASS>
332.158351132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2951717397446743

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38988084769831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.2443454322787

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.287085050939

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.526222037276575

> <JCHEM_PKA_STRONGEST_BASIC>
9.23080560394278

> <JCHEM_POLAR_SURFACE_AREA>
129.51000000000002

> <JCHEM_REFRACTIVITY>
75.43620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$