5746
  -OEChem-04162011303D

 42 45  0     1  0  0  0  0  0999 V2000
    1.1403   -1.6348   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    1.0514   -0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -1.9766    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    2.7847   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.4464    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.6752    1.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.6931   -0.1926 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7482    2.7597   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    1.4958    0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.7408    0.2352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9053   -1.1554   -0.6920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2531   -2.8313    1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2115   -2.8522    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    0.3904   -0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3213   -0.6944   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    0.4936   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.2122    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8722    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    1.7088   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -1.0216   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.3694    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.5763   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    0.1308    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    1.7281    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -1.9216   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -3.7853    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.0465    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -3.7653    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.7889    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.7980   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.9351    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    2.2742    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.7959   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -0.1209   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.7203   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.0398    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -0.3093    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -0.5599    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    2.7985    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    3.6113   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    0.8917   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.9201    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00305

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

> <INCHI_KEY>
NWIBSHFKIJFRCO-WUDYKRTCSA-N

> <FORMULA>
C15H18N4O5

> <MOLECULAR_WEIGHT>
334.3272

> <EXACT_MASS>
334.127719706

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999984841436348

> <JCHEM_AVERAGE_POLARIZABILITY>
32.772082235581934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.0464740720000005

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.143426500747395

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.96649073275689

> <JCHEM_PKA_STRONGEST_BASIC>
5.760698626931116

> <JCHEM_POLAR_SURFACE_AREA>
146.89

> <JCHEM_REFRACTIVITY>
83.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$