456389
  -OEChem-01292013343D

 35 37  0     1  0  0  0  0  0999 V2000
   -0.5340    2.4978   -2.2874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -0.4588    2.2002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899   -3.2371   -0.6537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    1.7597   -0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634   -1.7802    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -0.1704    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -1.4064    0.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    0.0176   -0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    2.9883    1.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    1.3935   -0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8395    0.9752   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    0.2423   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    0.2236    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4495   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    0.1398    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    1.0687   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -0.2410    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -0.9535   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    0.3623    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.2943    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -2.0295   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4530   -0.7137    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    0.6122   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -1.9097   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -1.9065    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -1.2182    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.0042   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.4113   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.8882    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -1.0866   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    1.2843    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -2.9527   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.6049    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    0.5550   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -2.8970    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 34  1  0  0  0  0
  9 20  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11398

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(C=C1)C(C#N)C1=C(Cl)C=C(C=C1Cl)N1N=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)

> <INCHI_KEY>
ZSZFUDFOPOMEET-UHFFFAOYSA-N

> <FORMULA>
C17H9Cl3N4O2

> <MOLECULAR_WEIGHT>
407.64

> <EXACT_MASS>
405.9791086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7589464093042695

> <JCHEM_AVERAGE_POLARIZABILITY>
37.176969048002775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)phenyl]acetonitrile

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.234201542999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.737859473879729

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.502336443505465

> <JCHEM_PKA_STRONGEST_BASIC>
-9.28382334147137

> <JCHEM_POLAR_SURFACE_AREA>
85.56

> <JCHEM_REFRACTIVITY>
98.06699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

$$$$