17749735
  -OEChem-10051721103D

 45 47  0     1  0  0  0  0  0999 V2000
    4.4009    0.3544   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -2.3267    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -1.1337    1.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -1.4186   -0.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -3.2333    0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.3108    1.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7924    0.4764    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.1015    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    0.8081    2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -0.1703   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.6282    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.9040    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    2.2914   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    1.3450   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    3.0081   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.5350   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -2.2267   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.8549   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -0.5164   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.7537   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.9888   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512    1.2812   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.0901   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -2.7401    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -0.0440    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    1.5147    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    0.2611    3.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    1.8753    2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.6631    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -0.2752    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    2.7125   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    3.9339   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    3.1115   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -3.0603   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.6470   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.6261   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -3.6077    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -3.8886   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -1.2508   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    2.8306   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805    1.9818   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0414   -0.3880   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471   -3.8337    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477   -2.4637   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -2.3730    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
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  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 14  2  0  0  0  0
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 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 40  1  0  0  0  0
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 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07874

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC=C1)C1=CC(=CC=C1)[C@]1(C)CC(=O)N(C)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1

> <INCHI_KEY>
LQOCXPOKEPYGTJ-IBGZPJMESA-N

> <FORMULA>
C19H21N3O2

> <MOLECULAR_WEIGHT>
323.3889

> <EXACT_MASS>
323.163376931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.27672144912873564

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0181438161824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.634667466333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.22614248787622

> <JCHEM_PKA_STRONGEST_BASIC>
6.5827373756492555

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
93.3418

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$