148202
  -OEChem-10051720483D

 60 64  0     1  0  0  0  0  0999 V2000
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    5.4541    1.8788    0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -1.4672    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    3.1738   -0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046    0.2898    1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    1.0523   -0.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -2.2644    0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.0003   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.3448   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -0.3948   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.2929   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    1.2726    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    0.6273   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -0.9598   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    0.1092    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.4450    0.2059 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1096    1.4172   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.7905    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    1.9808   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -1.7515   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -1.0336   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    2.3425   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    3.3356    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    3.9739   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642    1.8937   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -2.6576    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    0.5949    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -2.2162   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6187   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -3.9961    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654   -3.5626   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -4.4520    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    1.7510   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2959   -1.8465    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -0.2765   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.8401   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    2.5173   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    3.3106    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162    3.7661    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7448    4.1236    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065    2.5609    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150    4.3802   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050    3.5920   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8283    1.4965   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05806

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C(CC[Si](C)(C)C)C4=CC=CC=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1

> <INCHI_KEY>
POADTFBBIXOWFJ-VWLOTQADSA-N

> <FORMULA>
C25H28N2O4Si

> <MOLECULAR_WEIGHT>
448.5863

> <EXACT_MASS>
448.181833927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007066159115344371

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96492549099148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-10-[2-(trimethylsilyl)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
2.4040000000000017

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.710531162438942

> <JCHEM_PKA_STRONGEST_BASIC>
3.8613060089256854

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
120.04769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$