NFP
  Mrv0541 02231216312D          

 22 23  0  0  0  0            999 V2000
    0.7926   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6364   -1.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.0628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 22  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02869

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCC1=CC=CC=C1)CCS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,16H,11-14,18H2/t16-/m0/s1

> <INCHI_KEY>
InChIKey=WQRZZKAHRWPIFX-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.244112984081944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.129299611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-amine

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.7461895636666664

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
303.419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.726132188083845

> <JCHEM_PKA_STRONGEST_BASIC>
9.457375950935818

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
86.43260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-amino-5-phenylpentane

$$$$