131664
  -OEChem-10051720443D

 51 54  0     1  0  0  0  0  0999 V2000
   -5.8515   -0.0829    2.1483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -1.1897    2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.9085   -0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.1193   -0.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.8351    0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.5401    1.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -0.9495   -1.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7929    0.3315   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -0.9467   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.0111    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.1089    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    1.5658   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    2.3545   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    3.5552   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    4.3239   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -1.2781   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.8833   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.0087    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.8784    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.9386    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    3.3765    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    5.5141    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.8825   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -2.0356   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.9796    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -1.5848   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -1.7238   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -1.2672   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -0.6862    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -1.8318   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.4851   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.2826   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    2.6928   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.6545   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2417   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    3.2164    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    4.7100   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -0.8344   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -1.0640    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -0.8266   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913   -0.9345    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    3.9355    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.6505   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    2.8310    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    5.1872    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    6.2087    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0411   -2.2521   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -2.5104   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -2.1883   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CCC(=O)CC1N(C(=O)C2=CC=CC=C12)C1=NC2=C(C=CC(Cl)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3

> <INCHI_KEY>
HIUPRQPBWVEQJJ-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN3O2

> <MOLECULAR_WEIGHT>
407.893

> <EXACT_MASS>
407.14005467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.673844989349754e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.42398798334909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-2,3-dihydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.345171068333334

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33030291756024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5911594516474015

> <JCHEM_POLAR_SURFACE_AREA>
63.160000000000004

> <JCHEM_REFRACTIVITY>
115.16160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$