H52
  Mrv0541 02241213422D          

 23 25  0  0  0  0            999 V2000
   -1.1406   -0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -0.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    1.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7039    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    2.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    0.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 23  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07876

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CNCCCN1S(=O)(=O)C1=C2C(C)=CN=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
AWDORCFLUJZUQS-ZDUSSCGKSA-N

> <FORMULA>
C16H21N3O2S

> <MOLECULAR_WEIGHT>
319.422

> <EXACT_MASS>
319.135447621

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9419484943694246

> <JCHEM_AVERAGE_POLARIZABILITY>
33.36313159457274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.2524608413333342

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.204285759319918

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
87.38340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE

$$$$