71679
  -OEChem-01012018393D

 41 41  0     0  0  0  0  0  0999 V2000
   -2.4806    0.4394    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.0674   -0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    0.7849    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -1.1137   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -1.4352    0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -3.2711   -0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -3.8373    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.4325    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    1.8800    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.5266   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    2.5045   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.0900    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2044   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.9192   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    2.4286    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.1144    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    3.0206   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.8720   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.2855    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    0.1055    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.3980   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    2.1152   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    1.2781   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -0.3212   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.9993    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.8059    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.0758   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.5146   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -1.5422   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    3.5041    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    2.2724    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    1.9431    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.9630    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.6798    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -0.2540    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.7589   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    2.6046   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.1108   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -3.8484    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -4.7656   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -3.9809    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13272

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C1=NC(=NN)N=C(N1)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)

> <INCHI_KEY>
IRQOBYXMACIFKD-UHFFFAOYSA-N

> <FORMULA>
C11H23N7

> <MOLECULAR_WEIGHT>
253.354

> <EXACT_MASS>
253.201493769

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.999999949438631

> <JCHEM_AVERAGE_POLARIZABILITY>
28.803550082111517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2,N2,N4,N4-tetraethyl-6-hydrazinylidene-3,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.6669265989999997

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.803057681741027

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.004107808916787

> <JCHEM_PKA_STRONGEST_BASIC>
10.48558477597529

> <JCHEM_POLAR_SURFACE_AREA>
81.61

> <JCHEM_REFRACTIVITY>
74.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

$$$$