35A
  Mrv0541 02241213082D          

 33 35  0  0  0  0            999 V2000
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   -0.6095    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6855   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -2.0657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6644   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    0.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.5844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    2.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  1  0  0  0
  9 32  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 28  1  1  0  0  0
 14 33  1  6  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07019

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CCC2=CC(C[C@@](C)(N)C(=O)OCC3=CC(CC1)=NC(=C3)N(C)S(C)(=O)=O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1

> <INCHI_KEY>
QWDOKZPZLWNULU-MZNJEOGPSA-N

> <FORMULA>
C24H33N3O4S

> <MOLECULAR_WEIGHT>
459.602

> <EXACT_MASS>
459.219177249

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6257435395556067

> <JCHEM_AVERAGE_POLARIZABILITY>
49.714053221862386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(21),7,9,11(22),17,19-hexaen-19-yl]-N-methylmethanesulfonamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.412106392333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.223226107086818

> <JCHEM_POLAR_SURFACE_AREA>
102.58999999999999

> <JCHEM_REFRACTIVITY>
125.15579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07019

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE

$$$$