10114519
  -OEChem-10261720033D

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   -8.0702   -3.6613    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.9469   -0.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -0.0689   -0.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -1.8722    0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    1.7436   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    0.1481    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.8431   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.8054    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.8144   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.9770   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.6321   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    1.8643    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.0420    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.0174    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -1.8641   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -0.6093    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402   -2.4560   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7616   -1.8286   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882    1.3840    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139    0.0226    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804   -0.4965    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    2.2270   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1720    1.7059   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7253   -0.2444   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491   -2.4605    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9358   -1.5556   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    2.3385   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    2.4455   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.7959    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -0.5027    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.2577   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    1.4767   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -1.3140    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.5743   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    2.4075   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    2.5207    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01611

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=CC(=O)N4)C=C3)CC2)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)

> <INCHI_KEY>
CDONPRYEWWPREK-UHFFFAOYSA-N

> <FORMULA>
C23H25Cl2N3O2

> <MOLECULAR_WEIGHT>
446.37

> <EXACT_MASS>
445.1323825

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.01495587016463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.9817671489999995

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.56376789393871

> <JCHEM_PKA_STRONGEST_BASIC>
7.461759858971698

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
125.42969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$