446515
  -OEChem-10051721243D

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    0.3343    0.8186    0.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    2.8989    1.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    1.3518   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.5012   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    1.0902   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.8301   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    2.6755    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    2.1079   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    1.1182   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.1537    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    2.0375    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.9235   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.6383    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -3.2185   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3715   -2.6567    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -4.2369   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -0.4817    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -3.9559    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657    0.4393    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -1.1157   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    0.7301   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -0.8248   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9080    2.1187   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7215   -0.6576    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08634

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(CC2=CC=CC=C2)N(COCC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)

> <INCHI_KEY>
KSAAUHMSLCPIEX-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O3

> <MOLECULAR_WEIGHT>
364.4376

> <EXACT_MASS>
364.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005851031316668452

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59550950537047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.141520945333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232513384272698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8729143825959667

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
105.27640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$