6323197
  -OEChem-10051720243D

 60 61  0     1  0  0  0  0  0999 V2000
   -5.0920    1.7960    0.0416 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -0.4573   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.1476    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    0.4931   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    2.8384   -0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.3283   -0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    1.6232    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583    0.3926   -0.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -0.3076   -0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8075    0.4060    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8339   -1.8100   -0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8388    0.8036    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    1.1202    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -2.5873   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.2227   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -2.0834    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -2.3412   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -4.0906   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    0.9921   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    2.4506    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    0.4417    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.8143   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.2232   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -0.4609    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568   -0.0759   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299   -0.1027    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.5187   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -0.1267   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -0.2243    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -2.2412   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.6758    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    0.0110    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    0.8648    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    2.1784    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -2.2652    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    2.4373   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -2.1767    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -1.3052   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -2.9758   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -2.5615   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -4.6289   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -4.3167    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -4.4995   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    1.9162   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.4691    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    0.0973    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    0.7406   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    1.8619   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4388    2.6422    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    1.7149    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126    3.3836    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -1.5088    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -0.3720    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687    0.2858   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -1.0967   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    1.4209   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    2.2069   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637    0.8821    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069   -0.8244    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -0.4166   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  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 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 27  2  0  0  0  0
 19 44  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03890

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C[C@@]([H])(C(C)C)[C@]1([H])N(CC[C@@]1([H])NS(=O)(=O)C)C(=O)\C=C\CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1

> <INCHI_KEY>
BSBJWRKWANAVRQ-POTLKAILSA-N

> <FORMULA>
C19H33N3O4S

> <MOLECULAR_WEIGHT>
399.548

> <EXACT_MASS>
399.219177249

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9604623838637001

> <JCHEM_AVERAGE_POLARIZABILITY>
43.62276201272329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S,3R)-2-[(2S)-3-methyl-1-oxobutan-2-yl]-1-[(2E)-4-(piperidin-1-yl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.08152193705440408

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.344752884698906

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.361663648183201

> <JCHEM_PKA_STRONGEST_BASIC>
8.390521397737965

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
107.03809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$