3236724
  -OEChem-10051721053D

 43 44  0     0  0  0  0  0  0999 V2000
   -4.0311   -0.1347    0.5477 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    1.7618   -0.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777   -0.6811   -0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -0.0193    1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    1.9088   -1.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    1.3754   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.8511    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028   -0.4324    0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.3688    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    3.2525   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -1.1084    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    2.4627   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -1.7988   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -1.1626    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -2.6337   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -2.5676   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -1.9312    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -3.4567   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    1.5370   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.4177    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -0.2602    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    0.6795   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981   -0.6631    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    0.2346   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    2.9873    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    1.8718    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    3.8157   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    3.9793    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    1.7505   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.7395   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    3.1711   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -1.7537   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.6185    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -3.1105   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.9758    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -3.5327   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -4.4652   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -3.0074   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    0.6299    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -0.4766    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    1.2004   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -1.2000    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142    0.4086   -1.5183 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  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07572

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCCOC(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)

> <INCHI_KEY>
ITYCDQJBLCTIID-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O4S

> <MOLECULAR_WEIGHT>
349.405

> <EXACT_MASS>
349.109626801

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007083314511903466

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30745436009471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.8173837286666665

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770544874844825

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.401922212087989

> <JCHEM_PKA_STRONGEST_BASIC>
4.877231757934517

> <JCHEM_POLAR_SURFACE_AREA>
97.38999999999999

> <JCHEM_REFRACTIVITY>
91.43790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$