56846912
  -OEChem-11142216003D

 47 49  0     1  0  0  0  0  0999 V2000
    1.7276    1.0935   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    2.9738    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    2.3246    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -2.7298   -0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263   -1.1803   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    0.8421   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -0.4239   -0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.2675   -0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    1.1248    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184    0.8795    0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -0.9804   -0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6515   -0.5851    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    0.2532   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553    0.0388    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    1.0306   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    1.1277   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218   -1.6401   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    1.9005    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269   -0.8079    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235   -2.9021   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.7535    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    0.1158   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    0.0374   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    1.1799   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -1.5467   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -1.9769   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069   -0.6351   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -1.6852   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    0.1501    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -1.4556    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -0.0806   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    0.8967   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    0.5243    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.7594    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.8679   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    2.5916   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.4957    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   -1.3930    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   -0.4532    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728    0.0483   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993   -3.3705   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187   -3.4973   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.1427   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -3.0570   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245   -0.1788    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4682   -1.6964   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6323   -0.1482   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 43  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
  9 22  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 28  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
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 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17100

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=NC2=C(N=CN2C1=O)C(=O)NC(=O)OCC1=CC[C@H](CC1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O4/c1-10(2)12-6-4-11(5-7-12)8-27-16(25)19-15(24)13-14-20-21-22(3)17(26)23(14)9-18-13/h4,9,12H,1,5-8H2,2-3H3,(H,19,24,25)/t12-/m1/s1

> <INCHI_KEY>
MGTLGARADRIKNV-GFCCVEGCSA-N

> <FORMULA>
C17H20N6O4

> <MOLECULAR_WEIGHT>
372.385

> <EXACT_MASS>
372.154603148

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8003036572239961

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29482303998293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl N-{3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carbonyl}carbamate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.782979853333334

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.397115310995176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006523934141581

> <JCHEM_POLAR_SURFACE_AREA>
118.25000000000001

> <JCHEM_REFRACTIVITY>
99.04409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$