502272
  -OEChem-01282018413D

 46 46  0     1  0  0  0  0  0999 V2000
    1.2589    0.9037    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -1.5648    1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    0.1225    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -0.4394   -1.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -2.5027    1.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    3.2071    0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    4.3129    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.8825   -0.5832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.4329    0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    1.4448   -1.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860    0.8482    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -0.3252   -0.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6455   -0.6461    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7941   -1.4006    0.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5599    0.5143   -0.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2523   -1.0585   -0.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9193    1.8443   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    1.9529    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -0.7714   -1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -2.7050    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    3.2895    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.5529    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.8883   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.9124   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.2145   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -0.7453    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -2.3470   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    0.4072   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -1.8397    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   -2.1186   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    2.7243   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    0.0934   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -1.6436   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -0.0295    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -2.1467    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -3.4399    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.8647    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -4.6500   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -3.6124   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -4.3700   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -0.2708   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    4.0859    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.5966   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    1.7602   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.1998   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.4651    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
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  8 13  1  0  0  0  0
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  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  2  0  0  0  0
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 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
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 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12791

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1

> <INCHI_KEY>
QNRRHYPPQFELSF-CNYIRLTGSA-N

> <FORMULA>
C13H22N4O7

> <MOLECULAR_WEIGHT>
346.3364

> <EXACT_MASS>
346.148849078

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003301246774552409

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07455646991599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-carbamimidamido-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-5.130662052726251

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069625003093964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.124840907541348

> <JCHEM_PKA_STRONGEST_BASIC>
11.64931757382694

> <JCHEM_POLAR_SURFACE_AREA>
187.22

> <JCHEM_REFRACTIVITY>
91.234

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lometrexol

> <JCHEM_VEBER_RULE>
0

$$$$