54560057
  -OEChem-10051720043D

 40 41  0     1  0  0  0  0  0999 V2000
    2.3108    0.5104   -1.1435 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    1.6892   -1.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.4714   -1.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    3.6295    0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    1.5949    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.1637    0.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2801    0.0604    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.4624    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.6850   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    0.9925    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -0.6904    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.7180   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -0.3514   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -1.1742    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095   -1.2018   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -1.7229   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    0.3420    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -1.4299   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -2.4012    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.3361    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -1.7077    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.9767    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    1.9605   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.8591    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.3570   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.3161    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.9266   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    0.7351    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    4.0179    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    3.9504    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.4934    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.5424   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5494   -1.3513    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -1.4004   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -2.2813   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.4113    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2097   -1.8063   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -3.4688    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    0.2039    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -2.2355    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/t16-/m0/s1

> <INCHI_KEY>
ZPXIQFOUPUVVPU-INIZCTEOSA-N

> <FORMULA>
C17H19NO2S

> <MOLECULAR_WEIGHT>
301.403

> <EXACT_MASS>
301.113649547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9872863636607535

> <JCHEM_AVERAGE_POLARIZABILITY>
33.34054154093528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.062354329333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.890173353890304

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
86.3427

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$