736
  Mrv0541 02241213172D          

 33 37  0  0  0  0            999 V2000
    2.3772    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    0.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    0.3188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5025   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    2.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -0.7687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    3.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -2.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -2.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -3.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    0.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  6  0  0  0
  7 33  1  1  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  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
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07216

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C2CCN(CC2)S(C)(=O)=O)C2=C(C=C(Cl)C=C2)C(=CC2=C1N=CC=C2)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

> <INCHI_KEY>
ZMGCFGGMTCMSDP-QHCPKHFHSA-N

> <FORMULA>
C24H29ClN4O2S

> <MOLECULAR_WEIGHT>
473.031

> <EXACT_MASS>
472.169974589

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945760364706429

> <JCHEM_AVERAGE_POLARIZABILITY>
50.167048128135036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.8205063249999993

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.230601454795773

> <JCHEM_POLAR_SURFACE_AREA>
65.54

> <JCHEM_REFRACTIVITY>
129.91179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

$$$$