156423
  -OEChem-10061700343D

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    3.6167    0.1765   -2.6542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5536    1.5493   -1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    0.6205   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    2.6767   -0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -1.3260    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7858    2.7547   -0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.1535   -1.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    0.6086   -0.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9167    1.2675   -0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6969   -0.8456    0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5490    1.0200   -0.1826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2854   -0.9590    0.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2423    1.3479   -0.5350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8533   -2.3875    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    2.5131   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.8849    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -0.2227   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    0.4860    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -1.4324   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    4.0021   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.4341    1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -0.3101    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    1.6350    2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    0.2649    2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -1.3420   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -2.6697   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.5000   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -3.8276   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -3.7427   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9281    0.9017   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -1.4625   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    1.5465    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -0.5164    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    1.3811    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279    0.1864   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204    2.8179   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   -2.2823    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -4.0203    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    3.8285   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    4.7432    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    4.4049   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    3.5045    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.3841    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    2.1036    3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -2.7536    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -2.4512   -3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -4.7955   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -4.6445   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01529

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=CC=C(Cl)C=C2C(=NC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Cl2N2O8/c1-26-13-7-6-9(23)8-11(13)14(10-4-2-3-5-12(10)24)25-19(20(26)30)34-22-17(29)15(27)16(28)18(33-22)21(31)32/h2-8,15-19,22,27-29H,1H3,(H,31,32)/t15-,16-,17+,18-,19?,22-/m0/s1

> <INCHI_KEY>
NBILRGWHLWNKBM-RYQNVSPKSA-N

> <FORMULA>
C22H20Cl2N2O8

> <MOLECULAR_WEIGHT>
511.31

> <EXACT_MASS>
510.059671

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55050064272263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9408304490000003

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.223916961468985

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.931136939971217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.167697063498062

> <JCHEM_POLAR_SURFACE_AREA>
149.12

> <JCHEM_REFRACTIVITY>
118.09579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$