110634
  -OEChem-10051719243D

 66 69  0     0  0  0  0  0  0999 V2000
    3.3991   -1.2104    2.0977 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -0.3962    3.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -2.4817    2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -2.1681   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    3.5476    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.2573    1.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    1.1637   -1.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    0.5828    0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.3399   -0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    1.3934    0.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    1.5792   -0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -0.9888   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    1.0225    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -0.0895   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.8832   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    2.0048   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -1.4916    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    3.2579   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -0.5990    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -2.6005    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -0.8214    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.9336   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.1476    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.8231   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    0.4347   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    1.8929    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -0.8643   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    2.4935    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    2.3758    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -1.6628    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    3.9030    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -2.9830    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -2.2130   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -1.7583   -3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -1.8867    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -1.2876   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.8332   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    1.5726    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -0.6324   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.1162   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    2.7908   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866    2.1807    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2825   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    1.4451   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    3.7448   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    3.9945   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    3.0263   -3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    0.2608    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -3.3044    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -3.6980   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -1.3139   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -0.6789   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -1.4698   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332   -1.0620    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -1.8609    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    4.5534   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    4.2086    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    4.0650    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4961   -2.8179   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9149   -3.6224   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8948   -3.5192    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -3.2418   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -1.5604   -3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -2.3901   -3.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -1.7953   -4.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -0.7343   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  4 22  1  0  0  0  0
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  5 29  2  0  0  0  0
  6 12  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8  9  1  0  0  0  0
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 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00862

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)

> <INCHI_KEY>
SECKRCOLJRRGGV-UHFFFAOYSA-N

> <FORMULA>
C23H32N6O4S

> <MOLECULAR_WEIGHT>
488.603

> <EXACT_MASS>
488.220574232

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.14075828611765773

> <JCHEM_AVERAGE_POLARIZABILITY>
53.22217391547338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.4284603230000001

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74931256786752

> <JCHEM_PKA_STRONGEST_BASIC>
6.214415380397743

> <JCHEM_POLAR_SURFACE_AREA>
109.13

> <JCHEM_REFRACTIVITY>
142.70970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$