54726191
  -OEChem-06292121483D

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    4.2903   -1.1792   -0.3944 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9431    0.7142   -0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0350   -0.3386   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.6439    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -1.6934   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    1.1636    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.6338    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    1.1819   -2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.2401    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5093    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.4920    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.9783    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9259   -0.8000    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -0.5078    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1

> <INCHI_KEY>
RHWKPHLQXYSBKR-BMIGLBTASA-N

> <FORMULA>
C20H19F2N3O5

> <MOLECULAR_WEIGHT>
419.3788

> <EXACT_MASS>
419.129277143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3520457545947576

> <JCHEM_AVERAGE_POLARIZABILITY>
40.000231065841334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.1042522260000007

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.440544382385296

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.097333973505116

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5056467645498384

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
102.7653

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$