24752833
  -OEChem-10051721063D

 58 62  0     1  0  0  0  0  0999 V2000
    6.1124   -4.0854    1.7770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -1.4606    1.4874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.9687    1.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    1.4576   -2.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.3806    0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    2.3653   -0.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.5997   -0.4933 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2387    0.2200   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.7612   -1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    3.5358    0.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5109    3.5287   -0.3653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5043    4.8184    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    4.8015   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    6.0715    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    6.0626   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    1.1799    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    1.4171   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.0820    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -0.9746   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361   -1.9932    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850   -1.1764   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -3.3552    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -2.4695   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    0.2674   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343    0.0227    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -4.8483   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -1.6734   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -1.2024    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -2.8672   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -1.9582    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215   -3.1544    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -3.6000   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    3.4875    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    3.4940   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    4.8327   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    4.8336    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    4.8033   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    4.8148    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    6.1379    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    6.9612    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    6.1269   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    6.9467   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    2.4404   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    2.2625    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -1.2477   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -0.3186   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102   -3.4322    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -4.1139    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4620   -2.2935    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320   -2.7048   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.8420   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.6399    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -5.6887   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3346   -4.8113    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556   -5.0712   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -3.2148   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -1.6096    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -4.5308   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07630

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ARPFWVKYXJZULB-IAGOWNOFSA-N/SDF?record_type=3d

> <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

$$$$