11840970
  -OEChem-10051721173D

 50 51  0     1  0  0  0  0  0999 V2000
    0.6950    2.0635    0.0410 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -1.2663   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    3.1034    1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    2.4270   -1.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -1.0133    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -2.2038    0.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -5.5430    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.2360   -0.1220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9511    0.1810    0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3381    2.6396    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274    0.5618   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    2.9992   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    1.9575    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.9115    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -1.1583   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.1398    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -3.5935    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.4652   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    1.1117    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -4.1450    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -0.2629   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    0.3837    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.3036    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -1.6913   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    1.2514   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.1049    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    3.4155   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.6964    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145    0.5174   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -0.1643   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    3.9813    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    3.0805   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111    2.2152   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    1.9669    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -0.0776    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    0.9155    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -2.0013    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -4.1388    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -3.6831   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    0.4796   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    1.6330    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.5696    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -4.0598    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.7745   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.3542    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -5.6277   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -6.0836    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -2.4628   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -0.9884   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -2.2030   -0.7724 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 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  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  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08287

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CS(=O)(=O)C2=CC=C(OC)C=C2)CCCC[C@@]1([H])C(=O)NCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1

> <INCHI_KEY>
QTGNVZPFJQOWFL-XJKSGUPXSA-N

> <FORMULA>
C17H26N2O4S

> <MOLECULAR_WEIGHT>
354.464

> <EXACT_MASS>
354.16132802

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9923567197242459

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3106292517918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.7648497353333326

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.71088874489124

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.940827641238545

> <JCHEM_PKA_STRONGEST_BASIC>
9.11338772823921

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
93.09539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$