3D structure for 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA (DB08212)

3000663
  -OEChem-10051721163D

45 47  0     1  0  0  0  0  0999 V2000
   -0.2573   -4.5850    1.0367 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    0.9983   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.5134    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.4467    3.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -2.1844   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.7669    0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -0.6886   -0.6800 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    2.6036   -1.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -1.1384   -0.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0795   -2.3293   -0.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7976   -1.8540   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.2186   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.4751    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    1.2288   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -3.0866    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    1.7418    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    2.4955   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    2.7520    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    2.0331    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    1.2439   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.6350   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206    3.0735    2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -1.5969    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -0.4895   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.3723   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    0.5185   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.6665   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -1.2954    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -3.2279    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -2.4542   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -1.4111   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -1.3499   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    3.2877   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    3.7521    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -0.2346    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -3.4660    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    0.9751   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    2.3047   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2697    0.6340   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    4.0592    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    2.8111    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    3.0824    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -2.3868    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -0.4255   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    1.1241   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 27  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08212

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C[C@]1([H])C1=C(OC)C=CC(C(C)=O)=C1O)NC(=S)NC1=NC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1

> <INCHI_KEY>
FSRLCMRWYUJTNT-UONOGXRCSA-N

> <FORMULA>
C19H18N4O3S

> <MOLECULAR_WEIGHT>
382.436

> <EXACT_MASS>
382.109961152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01362589362471196

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65250757275238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.934589858

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.09635760256036

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859701961438375

> <JCHEM_PKA_STRONGEST_BASIC>
-0.852910162576944

> <JCHEM_POLAR_SURFACE_AREA>
107.27000000000001

> <JCHEM_REFRACTIVITY>
106.9882

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA (DB08212)

Structure for 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA (DB08212)