157021008
  -OEChem-09122216543D

 50 53  0     0  0  0  0  0  0999 V2000
   -2.2219    2.8635   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -1.0433   -0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -3.7289    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    1.2785   -0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -1.0789   -0.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.1738    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -2.2680   -0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -4.6892    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628    1.9349    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.1895   -0.4733 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759    1.7354   -0.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148    3.6453   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218    4.7675    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    3.7506    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    2.5551   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.0582   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.0748   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -1.1351   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -2.2814   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.2560    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -0.2009    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.7113    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.6010    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    1.5682    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -3.6002    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.5131    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    0.7863    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.5767   -2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -6.0569    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118    0.4349   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    3.8983   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    5.7595   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    4.7522    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    3.0660    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    4.0582   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735    1.1992   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.9619   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -1.9977   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    0.5651    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    2.2817    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    2.1747    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -4.5210    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    2.8650    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -0.4432   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    0.3641   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -1.3296   -2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452   -0.0740   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -6.5124   -0.6098 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -6.0956    0.9157 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -6.5901    0.9372 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  2  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 43  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 47  1  0  0  0  0
M  ISO  3  48   2  49   2  50   2
M  END
> <DATABASE_ID>
DBMET03545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[2H]C([2H])([2H])NC(=O)C1=C(NC2=CC=CC(C3=NNC=N3)=C2OC)C=C(NC(=O)C2CC2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N8O3/c1-20-19(29)15-13(8-14(25-26-15)24-18(28)10-6-7-10)23-12-5-3-4-11(16(12)30-2)17-21-9-22-27-17/h3-5,8-10H,6-7H2,1-2H3,(H,20,29)(H,21,22,27)(H2,23,24,25,28)/i1D3

> <INCHI_KEY>
XBCNGNFFOGQNGK-FIBGUPNXSA-N

> <FORMULA>
C19H20N8O3

> <MOLECULAR_WEIGHT>
411.44

> <EXACT_MASS>
411.184666774

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9621869849849425

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26795907080408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-cyclopropaneamido-4-{[2-methoxy-3-(1H-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
2.0690568380000003

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.10237875867028

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.67508082337771

> <JCHEM_PKA_STRONGEST_BASIC>
2.4050878560671762

> <JCHEM_POLAR_SURFACE_AREA>
146.81

> <JCHEM_REFRACTIVITY>
123.16519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$