32778
  -OEChem-10051719333D

 58 60  0     0  0  0  0  0  0999 V2000
   -1.2174    3.8322    0.4168 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.0165    1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    4.0047    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    4.9196   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.2041   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -4.1699    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    1.2849   -0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    2.0959   -0.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    3.2455   -0.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -2.5898   -0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -3.6864    1.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    0.1503   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -1.1670   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    1.2901    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -1.0886   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    2.0207   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.0135   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.4040    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    2.4544    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    0.2806   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -0.8824   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    1.4579    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.3640   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -2.0656   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.3711    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.2770   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -2.6207   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -3.2173   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -3.3760   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.9794    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -4.4357    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    0.4529   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -0.0317   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200   -1.7111    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -1.7899   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    0.9403    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.0237    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -2.0561   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.9912    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    2.9482    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    2.3280   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.3229   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.1191   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    2.4396   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    3.5573   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -1.2133    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648   -0.5675   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    1.5065    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    3.1242   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -1.7743   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -2.8815   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -0.3977    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    1.2157   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -2.9823    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187   -3.0942   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -3.7275    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -5.4149    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -4.5266    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  5 27  2  0  0  0  0
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  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 44  1  0  0  0  0
  9 18  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
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 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01289

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)

> <INCHI_KEY>
ZKUDBRCEOBOWLF-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O5S

> <MOLECULAR_WEIGHT>
449.524

> <EXACT_MASS>
449.173289689

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988443230548638

> <JCHEM_AVERAGE_POLARIZABILITY>
46.818131619029806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[4-({[(azepan-1-yl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.4359763420000002

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.422062788921775

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.066667329784374

> <JCHEM_PKA_STRONGEST_BASIC>
1.5933717626981319

> <JCHEM_POLAR_SURFACE_AREA>
133.64

> <JCHEM_REFRACTIVITY>
115.85730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$