D93
  Mrv0541 02241213332D          

 34 38  0  0  0  0            999 V2000
    2.8136    4.6536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.6815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -0.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8448   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.7475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2177   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.6345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    0.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -0.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 34  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 32  2  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
 25 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07630

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCC[C@@]1([H])NC(=O)C1=NC2=C(CN(C)CC2)S1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1

> <INCHI_KEY>
ARPFWVKYXJZULB-IAGOWNOFSA-N

> <FORMULA>
C23H26ClN5O2S

> <MOLECULAR_WEIGHT>
472.003

> <EXACT_MASS>
471.149573498

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.17470789050097452

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49642531961718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(1R,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.1407619209999993

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.097867748143171

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.304630651251696

> <JCHEM_PKA_STRONGEST_BASIC>
6.325718701709226

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
125.69359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07630

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE

$$$$