Mrv0541 07091309132D          

 29 32  0  0  0  0            999 V2000
    6.1368    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    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
   -1.1801    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    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
   -2.0051    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  2  0  0  0  0
 29  1  1  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00360

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC=C2NC(=CC2=C1)C(=O)N1CCN(CC1)C1=C(N)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O3S/c1-29(27,28)23-14-4-5-16-13(11-14)12-17(22-16)19(26)25-9-7-24(8-10-25)18-15(20)3-2-6-21-18/h2-6,11-12,22-23H,7-10,20H2,1H3

> <INCHI_KEY>
MTEFFPTUUPAKOV-UHFFFAOYSA-N

> <FORMULA>
C19H22N6O3S

> <MOLECULAR_WEIGHT>
414.481

> <EXACT_MASS>
414.14740929

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8977628087003638

> <JCHEM_AVERAGE_POLARIZABILITY>
44.03436443307356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[4-(3-aminopyridin-2-yl)piperazine-1-carbonyl]-1H-indol-5-yl}methanesulfonamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-0.050760522333332364

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.256431358814917

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.3928685493102

> <JCHEM_PKA_STRONGEST_BASIC>
6.977877222909238

> <JCHEM_POLAR_SURFACE_AREA>
124.41999999999996

> <JCHEM_REFRACTIVITY>
111.98259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00360

> <NAME>
N-desalkyl delavirdine

> <UNII>
TV9X4GSK6W

$$$$