36976
  -OEChem-12031918203D

 40 40  0     1  0  0  0  0  0999 V2000
   -1.1270    0.8679   -2.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    1.3609    0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -2.6768   -0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    0.3915   -0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.0729    0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -3.3113    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -0.4839    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.3892    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.3062   -0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6049   -0.4559   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -1.9072    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263    0.0176    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.3150   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.1214   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    2.5163   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    0.1296    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    2.5245    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    1.3312    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -2.3635   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.3424   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.7407    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -0.6186   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    2.3254   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -0.7984   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573   -1.1068    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    0.5559   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -2.0508    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -2.2149   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -2.6207    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    1.0925    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -0.4887    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -0.1840    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.7729   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    3.4518   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.8274   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    3.4640    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -1.0343    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.5589    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -4.2930   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -3.0572    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13625

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)

> <INCHI_KEY>
KEMXXQOFIRIICG-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O3

> <MOLECULAR_WEIGHT>
267.329

> <EXACT_MASS>
267.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.947423850606924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.45225894178977194

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.072621203142218

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.528264359059389

> <JCHEM_PKA_STRONGEST_BASIC>
9.78307410478258

> <JCHEM_POLAR_SURFACE_AREA>
107.60999999999999

> <JCHEM_REFRACTIVITY>
74.59469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$