Mrv0541 09211104552D          

 36 39  0  0  0  0            999 V2000
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    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    0.0336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2859

> <SMILES>
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=CC(Cl)=CC=C3N12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=DDLIGBOFAVUZHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.72425608506451

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
325.078203343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13ClFN3

> <JCHEM_IUPAC>
12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaene

> <JCHEM_LOGP>
3.3348000000000004

> <JCHEM_MASS>
325.767

> <JCHEM_POLAR_SURFACE_AREA>
30.18

> <JCHEM_REFRACTIVITY>
99.42970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_TRADITIONAL_IUPAC>
midazolam

$$$$