13116
  -OEChem-10061700063D

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    1.7849   -1.7257    1.3762 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4478   -1.6010   -0.4498 N   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8702   -1.5984   -0.0766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2625   -2.8086    0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8013   -0.9458   -0.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2078   -2.8529    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    0.5803   -0.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4277   -0.6643   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.5765   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -2.0857    2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.3868    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.9534    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.7459   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7048    0.2342    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.4961    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -0.1216    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.9639    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -1.6812   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -3.7583    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -3.6993   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -2.9332    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6638   -2.7078    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.6276    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -1.1791    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    1.0175    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06478

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@]12[C@@H]3[C@H](CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/t7-,8+,14+,16-,19?/m1/s1

> <INCHI_KEY>
HRHKSTOGXBBQCB-VFWICMBZSA-N

> <FORMULA>
C16H20N4O5

> <MOLECULAR_WEIGHT>
348.359

> <EXACT_MASS>
348.14336976

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.81484642798672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-5,12-dimethyl-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>
0.00

> <JCHEM_LOGP>
-2.4941277165373945

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.72613528860537

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9011667910022805

> <JCHEM_PKA_STRONGEST_BASIC>
4.1508797741259915

> <JCHEM_POLAR_SURFACE_AREA>
127.96000000000001

> <JCHEM_REFRACTIVITY>
88.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-5,12-dimethyl-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

$$$$