3D structure for 7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide (DB03046)

5289529
  -OEChem-10051720073D

40 42  0     0  0  0  0  0  0999 V2000
    4.1141    1.3022    0.6114 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -3.2630   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    2.4343    1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    0.2190    1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.5725   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    0.5049   -1.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    3.6848    0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    3.6817   -0.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.1932   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.5099   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.4918   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.2452    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -2.5814   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.8868   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -0.0146    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.6420    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -3.3045    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -0.5622    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.5490    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.1510   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    0.8259    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    1.9806   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    2.9963   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -4.6793   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    1.4689   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.0392    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -3.2261    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -4.3821    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -1.1080    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -0.3460   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    1.2896    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.1693   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    2.7323   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    2.4388    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -5.0549   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -5.1468   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -4.9690    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    4.6948   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    3.2390    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    4.6762   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  2  0  0  0  0
  7 23  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 23  2  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2C=CC(=CC2=C1C1=CN(N=C1)S(C)(=O)=O)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)

> <INCHI_KEY>
KQUXAFOLFXHVQN-UHFFFAOYSA-N

> <FORMULA>
C16H16N4O3S

> <MOLECULAR_WEIGHT>
344.388

> <EXACT_MASS>
344.094311088

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999452781107977

> <JCHEM_AVERAGE_POLARIZABILITY>
34.963447179517374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(1-methanesulfonyl-1H-pyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.49177705666666655

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.26139249014804

> <JCHEM_POLAR_SURFACE_AREA>
111.06

> <JCHEM_REFRACTIVITY>
102.33879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide (DB03046)

Structure for 7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide (DB03046)