23586145
  -OEChem-10051721073D

 50 53  0     0  0  0  0  0  0999 V2000
   -5.7255    2.3699    0.2791 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    0.1875   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218    1.8811   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    2.8979    1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -2.0204    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -3.0772    0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.9519   -0.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -4.3092    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -4.3535    0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    3.5404   -0.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    1.4824   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    2.5235    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    1.4334   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    3.8997    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569    2.8115   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    3.8455    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    0.1043   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -0.9454   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -0.7835   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.8956   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -3.1297    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -0.9355   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -0.9060   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.0656    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.1009    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    0.1081   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.0796    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -5.0233    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616    1.7877   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    2.2058    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    2.6094    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    0.7381   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    1.0499    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    4.6009    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    4.2861   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    2.7503   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    3.1346   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    4.8332    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    3.5982    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364   -0.6149   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -0.2134    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.1770   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -2.8574   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -1.6724   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.0653    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659    0.1087   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.8424    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -6.0714    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    4.3924   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    3.6996   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 28  2  0  0  0  0
  9 21  2  0  0  0  0
  9 28  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07685

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CC(OCC3CCCCC3)=NC3=NC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)

> <INCHI_KEY>
NMAZGYDYIYLSLJ-UHFFFAOYSA-N

> <FORMULA>
C18H22N6O3S

> <MOLECULAR_WEIGHT>
402.471

> <EXACT_MASS>
402.14740929

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00017454657957400262

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37027409148174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.8988696786666663

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.876482849312332

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.757928542981574

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4660164235550448

> <JCHEM_POLAR_SURFACE_AREA>
124.5

> <JCHEM_REFRACTIVITY>
116.024

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$