44144379
  -OEChem-10051720573D

 55 57  0     1  0  0  0  0  0999 V2000
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    5.8603    0.9192   -0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402   -0.4727   -1.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.2985    1.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -2.0438   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -0.5031   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -2.3279   -1.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5688   -2.7886    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.6210   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    1.2931    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    2.8960   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    2.5681    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -2.1512   -2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    3.3696   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -1.5045   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    3.7527   -2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    3.0754    2.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -0.8297   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.0219   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -5.0542    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    0.6262    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    0.1627   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.5086    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    1.4989    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -3.3777   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    0.0102   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -4.0279    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.3562    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    1.2715   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.7089    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -1.1103   -3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.4505   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -2.7678   -3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9583    3.5093   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    4.8160   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    3.6054   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9511    3.8261    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980    2.2644    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -5.7149    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -5.0139    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -5.4926    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.5339    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7997   -0.3057   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5891    2.4054    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07142

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1

> <INCHI_KEY>
ATFDKOLABYIYCC-INIZCTEOSA-N

> <FORMULA>
C24H26N4O

> <MOLECULAR_WEIGHT>
386.4894

> <EXACT_MASS>
386.210661474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241566909414

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18314084877903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-3-{5-methoxy-3',5'-dimethyl-[1,1'-biphenyl]-3-yl}but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.165551261999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613417893186355

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590596179434

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
118.57359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$