132881
  -OEChem-01142016563D

 57 59  0     1  0  0  0  0  0999 V2000
    2.8418    2.6289   -0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   -0.2956    1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -3.1254   -0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -2.9380    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4644   -2.6321   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2958   -0.8243    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    1.5372    0.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439    0.2144    1.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0509   -0.9988   -0.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -0.2690   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1199    1.9233   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1361    0.9997   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    0.2804    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856   -1.0598   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.7401   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -2.4693    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    2.2325   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    2.6564    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    1.4043   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    1.4240   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    2.2521    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.0001   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920   -4.4819    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    1.0067    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.8620    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    0.7504   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    0.2047    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    0.4611    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.3493   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5292   -0.2134    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3553   -1.4255   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7804   -3.1944   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -0.8866   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    2.9737   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    0.8027   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331    1.4563   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    2.1179    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568   -0.5694    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403   -1.1371   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.6938   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9765   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    3.3064    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.0705   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    2.6322    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    0.3355   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152   -4.5230    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024   -5.0794   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -4.8871    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    1.0169    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    0.8813   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    0.3327    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.1712   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2047   -0.0712    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517    0.8598    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1536   -3.3761    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4548   -2.5300   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7215   -4.1493   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 31  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  0  0  0  0
  8 30  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 30  2  3  0  0  0
  9 31  1  0  0  0  0
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 11 34  1  0  0  0  0
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 32 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04863

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(COC2=CC=C(C=C2)C2=CC=C(C=C2)C(=N)NC(=O)OC)C[C@@H](CC(=O)OC)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1

> <INCHI_KEY>
PGCFXITVMNNKON-ROUUACIJSA-N

> <FORMULA>
C23H25N3O6

> <MOLECULAR_WEIGHT>
439.4611

> <EXACT_MASS>
439.174335547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006674597223041386

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28268732650378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(3S,5S)-5-{[(4'-{[(methoxycarbonyl)amino]methanimidoyl}-[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.0558412243333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.036239329559644

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.161992086132267

> <JCHEM_PKA_STRONGEST_BASIC>
2.318556511220007

> <JCHEM_POLAR_SURFACE_AREA>
126.81

> <JCHEM_REFRACTIVITY>
125.9664

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylsulfanyl)-6,7-dihydro-3H-purine

> <JCHEM_VEBER_RULE>
0

$$$$