Mrv0541 02231216382D          

 38 42  0  0  0  0            999 V2000
   -5.5779  -12.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780  -11.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925  -11.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635  -11.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490  -11.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346  -11.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491  -10.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636  -10.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781  -10.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781   -9.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -9.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -9.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -9.0837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -9.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -8.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -8.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -7.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -6.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  6  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 29 38  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 33 38  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 31 36  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03031

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,25-,31-

> <INCHI_KEY>
FZFMMSSQQXCBGM-HTNXFJBJSA-N

> <FORMULA>
C31H45N3O3S

> <MOLECULAR_WEIGHT>
539.772

> <EXACT_MASS>
539.318163011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0030174415164358325

> <JCHEM_AVERAGE_POLARIZABILITY>
63.68466291232413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,7s)-N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.881055134333334

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.79003525218609

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.913942948613837

> <JCHEM_PKA_STRONGEST_BASIC>
4.628708243590305

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
155.0436

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03031

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide

$$$$