16040323
  -OEChem-10051721043D

 51 53  0     1  0  0  0  0  0999 V2000
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    6.7048   -0.3933   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0786   -1.8220    0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -2.2813   -2.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    0.8905   -0.2862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4361    1.1289    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    0.4236    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.6375   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    2.1943   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.9673    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -1.3606   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    1.8829   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.8571   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -3.2381    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    3.1316    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    1.0850    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    3.3597    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.3363    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    0.0239    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.3309   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -1.3063    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -0.6923   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -2.3295    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -2.0225    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191   -1.4884   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.2037    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    1.8530    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7860    1.1051    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    2.5810   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.9288   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    2.1003   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    3.0370   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    2.4501   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -0.0958   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108   -3.8032    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -3.4231    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -3.5838    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    3.9342    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -1.9758   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -3.2807   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    4.3320    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    2.5516    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.3520   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.5925    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -3.3649    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -2.8658    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -2.1370   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041   -2.0437    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244   -1.0679   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07519

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC=C1)C1=CC(CC[C@]2(C)CC(=O)N(C)C(N)=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1

> <INCHI_KEY>
VDFBMQAUECXNKR-OAQYLSRUSA-N

> <FORMULA>
C21H25N3O2

> <MOLECULAR_WEIGHT>
351.4421

> <EXACT_MASS>
351.194677059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3806539991954488

> <JCHEM_AVERAGE_POLARIZABILITY>
39.610404539016784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-2-amino-6-(2-{3'-methoxy-[1,1'-biphenyl]-3-yl}ethyl)-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.367897336333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.172722267183804

> <JCHEM_PKA_STRONGEST_BASIC>
6.788597197451449

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
102.6978

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$