17758816
  -OEChem-10051721253D

 51 54  0     0  0  0  0  0  0999 V2000
   -5.0400   -1.6652    0.7799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1396    0.4392    0.1223 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    2.0494   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -2.5342   -1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    5.6098   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6759    4.2449    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -2.8356   -0.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -4.3115    1.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -4.1162    0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -2.7781    0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -0.9740   -1.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    2.2842    1.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -2.4431    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.9610    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -1.2843    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -4.6474   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -3.3691    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -1.2596    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -0.1887   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    0.9563   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -0.1394    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    0.9317   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -3.0753   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   -1.7994   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    3.3116   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415   -0.3968   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -0.1709   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310    4.4019   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    2.0975    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331    3.1004   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    4.3767   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738    4.6082    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973    3.5380    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -2.3881   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -5.7144   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -4.5521   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -3.4116    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522   -2.1026    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.1754   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -4.5044    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -0.1261    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    1.7535   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -3.3137    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    3.3519    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    3.5029   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022    0.5705   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634    2.9162   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7303    5.1898   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    5.5950    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    3.6656    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    6.3408    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 51  1  0  0  0  0
  6 28  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 43  1  0  0  0  0
 11 24  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 33  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 27 46  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 31 32  2  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=CC=C(C=C1)C1=CNC(CNC(=O)NC2=NC=C(SC3=NC=CC=C3)S2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)

> <INCHI_KEY>
SSXCWVOQWRUMGN-UHFFFAOYSA-N

> <FORMULA>
C21H18N6O4S2

> <MOLECULAR_WEIGHT>
482.535

> <EXACT_MASS>
482.083094474

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1203202450376153

> <JCHEM_AVERAGE_POLARIZABILITY>
49.1659860570772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.745110399721765

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.805517232204545

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.578553212535975

> <JCHEM_PKA_STRONGEST_BASIC>
5.190889355152455

> <JCHEM_POLAR_SURFACE_AREA>
142.12

> <JCHEM_REFRACTIVITY>
123.38310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$