4338036
  -OEChem-05052410582D

 59 61  0     0  0  0  0  0  0999 V2000
    5.4265    0.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471   -1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   -0.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    1.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    2.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    2.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -3.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522   -2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017   -3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   -2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    1.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    1.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    2.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9500    2.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    2.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    2.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9500    3.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    4.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    4.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    3.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    4.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    5.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    5.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    4.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414    1.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -1.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   -0.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -4.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -2.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -1.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -3.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -4.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -4.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -4.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -3.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542   -3.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 45  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4338036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAYAAABwAAAHgAQAAAADCzhmAYyBILABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(cyclooctylcarbamoyl)-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(cyclooctylamino)-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(cyclooctylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(cyclooctylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(cyclooctylamino)-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(cyclooctylcarbamoyl)-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N2O3/c1-17-12-13-19(15-18(17)2)23(27)26-22(16-21-11-8-14-29-21)24(28)25-20-9-6-4-3-5-7-10-20/h8,11-16,20H,3-7,9-10H2,1-2H3,(H,25,28)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
JIXYWBYSSQMKNL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
394.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCCCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCCCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.22564282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  1
18  25  8
19  20  8
19  23  8
2  18  8
2  29  8
20  21  8
21  22  8
22  24  8
23  24  8
25  28  8
28  29  8

$$$$