Mrv1533007131513512D          

 35 36  0  0  1  0            999 V2000
   -2.5194   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -7.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   -8.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -9.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -9.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6486   -8.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7687   -9.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3760   -8.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8949   -9.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0744   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -9.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -9.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -8.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -9.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -7.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -9.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -9.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543  -10.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -8.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119  -10.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -7.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659   -8.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 15 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  1  0  0  0
 19 16  1  0  0  0  0
 20 13  1  6  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 23  1  1  0  0  0
 24 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25  4  1  0  0  0  0
 21 25  1  6  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
 21 34  1  6  0  0  0
 22 35  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM028507

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC\C([H])=C(\[H])[C@]1([H])CSC(=N1)[C@]1([H])C[C@]1([H])C)=C(\[H])/C(/[H])=C(\C)CC[C@]([H])(CC=C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
LUEYTMPPCOCKBX-KWYHTCOPSA-N

> <FORMULA>
C23H35NOS

> <MOLECULAR_WEIGHT>
373.6

> <EXACT_MASS>
373.243935925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.53762363325639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
6.088965530666667

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.353841748706322

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
118.94169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Curvacin A

> <CAS>
146239-44-3

$$$$