3033860
  -OEChem-10061700273D

 54 58  0     0  0  0  0  0  0999 V2000
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   -2.4270    0.9594   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7938    0.2912    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.3658    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    1.6045   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.4304    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.3369    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.9869    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    2.6133   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.7809    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -2.0805    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    2.0346   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    2.9444   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -2.6608   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -2.5069    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -3.6794   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -3.5254    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -4.1117   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5498   -2.4321    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3674   -1.7431   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4334   -3.8641    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
> <DATABASE_ID>
DB13643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(N1CCN(C)CC1)=C1\N=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(=C3)N(=O)=O)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-

> <INCHI_KEY>
UTEFBSAVJNEPTR-RGEXLXHISA-N

> <FORMULA>
C23H21ClN6O3

> <MOLECULAR_WEIGHT>
464.904

> <EXACT_MASS>
464.136366275

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8205638485165164

> <JCHEM_AVERAGE_POLARIZABILITY>
47.91994224444113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-9-(2-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methylidene]-12-nitro-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),5,8,11,13-pentaen-3-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.6784083836666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.134641699197427

> <JCHEM_PKA_STRONGEST_BASIC>
7.660047377717937

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
126.86799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$