10825226
  -OEChem-05012018123D

 35 37  0     1  0  0  0  0  0999 V2000
    4.4490    0.7840   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    2.6732    0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    2.8819    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.5423    0.7239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.4215    0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.7973    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0536   -1.3668   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -1.4441   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -0.4358   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -0.6035    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.3564   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.6019    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.4493   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -2.5954    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.6970    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    1.8061   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -0.1849    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.4554    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.9125   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -1.4182    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.3671   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -0.7658   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216   -0.7754    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -1.2335   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.5399   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    0.7965    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -3.4353    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -3.5935    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    1.8612   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    2.0061   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -2.1038    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.1309    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.7673    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    3.8980   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    3.0308    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3/c17-4-3-10-7-15-13-2-1-9(6-12(10)13)5-11-8-19-14(18)16-11/h1-2,6-7,11,15,17H,3-5,8H2,(H,16,18)/t11-/m0/s1

> <INCHI_KEY>
CJBPKHXJBNQNGY-NSHDSACASA-N

> <FORMULA>
C14H16N2O3

> <MOLECULAR_WEIGHT>
260.293

> <EXACT_MASS>
260.116092383

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.883460337497987e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
27.266374307781593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-{[3-(2-hydroxyethyl)-1H-indol-5-yl]methyl}-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3341287533333328

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.79517714720809

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.103989269121545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.439610326765486

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
70.71239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$