5663
  -OEChem-10051722403D

 54 57  0     0  0  0  0  0  0999 V2000
    3.1762   -2.8653    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6761    1.4268   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6539    2.0011    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    1.7036   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.9897    0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.5371    0.4427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492    0.0555   -0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.1056    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -2.3651    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.3295   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.4221    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.7331   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    0.7047    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313    0.4267    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    1.8952    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.8554    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -0.1980   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634   -1.6300   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5287    2.3727    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -1.3686   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -0.9217    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4625    1.2460   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.1091    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -1.0743   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    0.9946    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -0.1888   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    0.8455   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    3.2391    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    1.3523   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.4154    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    0.9739   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -2.7440   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -3.0211    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.5677   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.4936   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -2.1036    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -3.4500    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    1.1194    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    1.6053    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    2.7173    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -2.5355   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877    2.8506   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0930    3.1169    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290   -2.0753   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4185   -0.6838   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.2272    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -1.8764   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -0.3102   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    3.1013    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    3.6597    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.9389    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    1.2819   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    2.1364   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    0.4041   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C2NC(=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)

> <INCHI_KEY>
ZVNYJIZDIRKMBF-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O4

> <MOLECULAR_WEIGHT>
395.4516

> <EXACT_MASS>
395.184506303

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.745644544781306e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.716497689013565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.2375085343333336

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.281563774822803

> <JCHEM_PKA_STRONGEST_BASIC>
2.9418919158591974

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
112.53269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$