Mrv1572004221605172D          

 28 31  0  0  1  0            999 V2000
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 13 19  1  6  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
 13 26  1  1  0  0  0
 15 27  1  6  0  0  0
 17 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018925

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CN(C)[C@]2([H])CC3=CN(C)C4=CC=CC(=C34)[C@@]2([H])C1)NS(=O)(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1

> <INCHI_KEY>
JLVHTNZNKOSCNB-YSVLISHTSA-N

> <FORMULA>
C18H26N4O2S

> <MOLECULAR_WEIGHT>
362.49

> <EXACT_MASS>
362.177647267

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.80460604211587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-4-yl]sulfamoyl}dimethylamine

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.0848037726666675

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.07535766032048

> <JCHEM_PKA_STRONGEST_BASIC>
6.9033456633459025

> <JCHEM_POLAR_SURFACE_AREA>
57.58

> <JCHEM_REFRACTIVITY>
100.29159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesulergine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mesulergine

> <CAS>
64795-35-3

$$$$