2663
  -OEChem-10051722083D

 60 60  0     1  0  0  0  0  0999 V2000
    2.2472    1.7855   -0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    2.2178   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    0.2241   -1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.1403   -2.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -1.0673    1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226   -0.5602    0.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    0.7624    0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -2.4168    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009   -0.0942    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    1.3279    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3744   -3.4021    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -2.4347   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716   -2.7811    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    1.7876    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.5276    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    0.9040   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    1.0182    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.8983    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.6487   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.6430    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -0.6561    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -1.2396   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    0.1468   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    0.5089   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    0.4818    2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -2.6725   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.6981   -2.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -1.0349    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -0.2879    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.0687   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    1.3947    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -3.1513    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -4.4263    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -3.4002    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.9367   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.9865   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -3.4693   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -2.2611   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -3.8517    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -2.5883    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    1.1288    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    2.8157    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    3.1125    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    2.4174    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.1550   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    1.9429    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   -0.6832    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -1.6132    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722   -0.7035   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038   -1.1971   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    1.0293    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    1.4567    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    0.4730    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    0.3942    3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -2.7174   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -3.2507    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4168   -0.3828   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -1.4652   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.1404   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 43  1  0  0  0  0
  3 23  2  0  0  0  0
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  5 28  1  0  0  0  0
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  7 51  1  0  0  0  0
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  8 13  1  0  0  0  0
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 27 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04846

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)

> <INCHI_KEY>
JOATXPAWOHTVSZ-UHFFFAOYSA-N

> <FORMULA>
C20H33N3O4

> <MOLECULAR_WEIGHT>
379.501

> <EXACT_MASS>
379.247106555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.184321952844904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.4975762340000012

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.222602899830324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.554426887974223

> <JCHEM_PKA_STRONGEST_BASIC>
9.659589396595841

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
108.24680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
celiprolol

> <JCHEM_VEBER_RULE>
0

$$$$