5287936
  -OEChem-10051720293D

 43 46  0     0  0  0  0  0  0999 V2000
    2.6278    1.4912   -2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.6829   -0.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.1679   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.4760    0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -3.3214   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -3.7486   -0.8636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -1.2555    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.0855    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.3567    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -2.7591   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.4455   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.3710   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -1.2638    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    0.3487    1.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.6105   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.4523   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    0.9038    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.4616    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    1.5471    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    1.7310   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    0.8936    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    2.1048    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    2.0902    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    3.3014    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    2.7033   -2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368    3.2940    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.5203   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -1.8888    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.9757    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -3.4255   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -1.3043   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -0.4639    3.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.7339    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3452    2.4597    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    1.7277   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -0.0234    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    2.1359   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110    2.0842    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    4.2391    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    2.1694   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    3.4876   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    3.1829   -3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    4.2255    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04154

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C(C)=O)C1=CC=CC(=C1)C1=NN=C2C=CC(=NN12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3

> <INCHI_KEY>
ALBWBHNFOJJMCV-UHFFFAOYSA-N

> <FORMULA>
C20H17N5O

> <MOLECULAR_WEIGHT>
343.3819

> <EXACT_MASS>
343.143310191

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1705429198724797e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.50587987702849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-(3-{6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}phenyl)acetamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.8521433336666684

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.06838789709537

> <JCHEM_POLAR_SURFACE_AREA>
63.39000000000001

> <JCHEM_REFRACTIVITY>
121.83450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$