3D structure for Di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone (DB15235)

57380301
  -OEChem-05201911033D

48 50  0     0  0  0  0  0  0999 V2000
    0.7465   -3.7531    0.2077 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -1.7725    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -1.0682    0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -1.2620    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.5328   -0.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    1.6189   -0.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.5630   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -0.8948   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    0.3370    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.3680   -1.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    1.5985    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    1.2652   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -2.6234    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -2.1453    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -0.2270    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    1.1724    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.4635   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.9362    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -1.6434    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442   -1.8115    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    3.2425    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    2.8935   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206    0.3336   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    3.7380    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876   -0.8090   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.0096   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -0.1534    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    0.6172    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.4833   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015   -1.5091   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948    0.0938   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    0.9239   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.2241   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    2.1878    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    2.1910   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250    0.7633   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -3.2110    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -3.3205    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -2.0626    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -0.1164    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -2.4221    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    1.5405    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309   -2.7214    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.8729    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    1.1451   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    3.2308   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555   -0.9184   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    4.7527    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 48  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15235

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C1CCCCC1)C(=S)NN=C(C1=CC=CC=N1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5S/c1-24(15-9-3-2-4-10-15)19(25)23-22-18(16-11-5-7-13-20-16)17-12-6-8-14-21-17/h5-8,11-15H,2-4,9-10H2,1H3,(H,23,25)

> <INCHI_KEY>
GNLZNQJBZNOUBM-UHFFFAOYSA-N

> <FORMULA>
C19H23N5S

> <MOLECULAR_WEIGHT>
353.49

> <EXACT_MASS>
353.167416935

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31120827505006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[bis(pyridin-2-yl)methylidene]amino}-3-cyclohexyl-3-methylthiourea

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9951135089999994

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.650129479564107

> <JCHEM_PKA_STRONGEST_BASIC>
2.380175918996197

> <JCHEM_POLAR_SURFACE_AREA>
53.41

> <JCHEM_REFRACTIVITY>
103.9739

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone (DB15235)

Structure for Di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone (DB15235)