NMPC 397-4,4-Dimethylcyclohex-2-en-1-ol (139494170)
 OpenBabel01112401453D

 52 53  0  0  1  0  0  0  0  0999 V2000
    0.9953   -0.0141    0.0130 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -2.8823   -3.0531 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -1.4322   -4.5085 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    0.4828    1.6046 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -1.1362    0.1988 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    0.9456   -0.4824 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.8728   -6.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    0.6626   -3.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9948    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    1.3385    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -0.9317   -8.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -2.1596   -8.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -2.9598   -7.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -1.0311   -6.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -2.2457   -6.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9975   -1.0495   -4.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -0.4527   -7.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -2.0311   -4.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -0.7020   -2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.4884   -4.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.6297   -2.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2648   -1.7697   -3.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.2616   -9.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.2292   -9.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.6328   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.6089   -4.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -0.9876   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.0732    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    1.6872   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -2.8683   -9.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.8534   -9.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -3.3614   -7.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.8351   -7.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465   -2.9819   -5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    0.4273   -7.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -3.0574   -4.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -1.8807   -5.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.8157   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -1.5629  -10.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -0.3904   -8.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -2.0750   -8.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    0.5276   -9.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.1145   -9.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -0.0594  -10.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.5450   -4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -1.1327   -6.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    0.5654   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.7369   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.1010   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -1.4254   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.4322   -3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.8653   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 34  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  1  0  0  0
 21  8  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
139494170

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
902

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OcBAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAAAAAAAAGwQACAAADhSgwBICAAAAAgqAAiBCAHBAAAAgABAICAAAAAgIFAIAAQAAUAAEwAAIkAOAgMANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-difluoro-3-hydroxy-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]allyl]-4,4-dimethyl-cyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-difluoro-3-hydroxy-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]prop-2-enyl]-4,4-dimethyl-1-cyclohex-2-enol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>E</I>)-1-[(2<I>Z</I>,3<I>S</I>)-4,4-difluoro-3-hydroxy-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]prop-2-enyl]-4,4-dimethylcyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-difluoro-3-hydroxy-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]prop-2-enyl]-4,4-dimethylcyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-bis(fluoranyl)-3-oxidanyl-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]prop-2-enyl]-4,4-dimethyl-cyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-difluoro-3-hydroxy-2-(1-triflylethylidene)cyclopentylidene]allyl]-4,4-dimethyl-cyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23F5O4S/c1-5-11(12-8-17(3,4)7-6-14(12)25)13-9-18(20,21)16(26)15(13)10(2)29(27,28)19(22,23)24/h5,8,14,16,25-26H,1,6-7,9H2,2-4H3/b13-11+,15-10-/t14?,16-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DJCIRHLENSQBES-BLUOLCOPSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
442.12372119

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H23F5O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
442.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C(C(CC1=C(C=C)C2=CC(CCC2O)(C)C)(F)F)O)S(=O)(=O)C(F)(F)F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\1/[C@@H](C(C/C1=C(/C=C)\C2=CC(CCC2O)(C)C)(F)F)O)/S(=O)(=O)C(F)(F)F

>  <PUBCHEM_CACTVS_TPSA>
83

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.12372119

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
15  7  3
21  8  6

$$$$
