46937068
  -OEChem-10051721013D

 40 42  0     1  0  0  0  0  0999 V2000
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   -2.9981   -0.7547   -0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    0.5712   -0.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -0.5175   -0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -2.8577   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -2.0430    0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    1.4147   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4480    1.7752   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -0.0864   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    0.3600   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    2.1143    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -1.8150   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.9662    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.3939   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2384    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    1.1092    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    2.1001    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364   -0.2049    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -3.4603    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -3.5337   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    2.2174    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604    1.5023    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.6675   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    1.6582    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    3.1638    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    2.4294   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -2.2624    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042    2.6190   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -0.4390    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -4.4121   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -2.8753   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -3.8617   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -3.8357    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -2.7342    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -4.2961    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    1.9352    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.4776   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    3.1072    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.9746    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972    1.5327    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
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  6 13  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
 10 13  2  0  0  0  0
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 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07402

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC=C)C(=O)N2N(C1=O)C1=CC(C)=CC=C1N=C2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1

> <INCHI_KEY>
WOIIIUDZSOLAIW-NSHDSACASA-N

> <FORMULA>
C16H18N4O2

> <MOLECULAR_WEIGHT>
298.3397

> <EXACT_MASS>
298.14297584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1812560056234689

> <JCHEM_AVERAGE_POLARIZABILITY>
31.941668519875016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
2.162935487665384

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.496987946918352

> <JCHEM_PKA_STRONGEST_BASIC>
4.317674874821006

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
85.68989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$