214351
  -OEChem-12171916473D

 44 47  0     1  0  0  0  0  0999 V2000
    1.5780    0.8464    0.8393 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.6613    2.3210    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419   -1.2113    0.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    1.0907    0.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -0.0599   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -0.7891   -0.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    1.2883   -1.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    0.3929    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -0.7765   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.3441    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -0.2862   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    0.6756    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -0.0083   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618    0.2141   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.7319   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -1.4693   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.6534    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   -0.3995    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738   -0.9149   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226    1.0556    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -1.8239    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390    0.6974   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1059   -0.3387   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8837    0.9078    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.5031   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -0.8740    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.9962    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    0.3901   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -1.0731   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.6094    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -2.6539   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944   -2.2396   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -1.8667   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    1.8833    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285   -2.3330    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -1.5173    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -2.5653    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821    0.9742   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0596   -0.7701   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    1.6205    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    2.3713   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846   -0.9321   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794   -1.6245    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.0973    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11964

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C)C(CS(=O)C2=NC3=C(N2)C=CC(=C3)N2C=CC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)

> <INCHI_KEY>
HRRXCXABAPSOCP-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O2S

> <MOLECULAR_WEIGHT>
366.44

> <EXACT_MASS>
366.11504701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001053999885454142

> <JCHEM_AVERAGE_POLARIZABILITY>
40.07918701058489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-5-(1H-pyrrol-1-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.0392776266666672

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.340613611766234

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.101624455640593

> <JCHEM_PKA_STRONGEST_BASIC>
4.266738353138985

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
111.91029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

$$$$