DIB005363
 Wcorina  11010620253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 62 64  0     0  0  0  0  0  0999 V2000
    0.0034    0.9533   -0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378   -5.4789    4.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.1105   -1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0909   -1.6644    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4312   -1.2066    3.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7481   -3.8494    5.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    1.6529   -2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.1116   -1.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -0.7554   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.3402   -1.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.4160   -3.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.4621   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    1.6124   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324   -4.1318    2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2608   -1.4216    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536   -3.3490    3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004   -3.5736    1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    0.4605   -2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2228   -2.2144    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3729   -1.9794    3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1817    0.0480    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512   -5.5337    3.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2524    0.2557    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763   -4.2180    4.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    1.3961   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    1.0880    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3483   -4.4285    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676    0.4841   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    0.7922   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    1.7374    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3152   -1.1482    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.3621   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -1.8323   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    1.7929   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    1.7670   -2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -1.4663   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.2159   -3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -0.9020    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -0.8893   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    2.6856   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.2328    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    1.5089   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.2992   -3.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8035    0.5911    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    0.4177    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551   -5.8600    3.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198   -6.2145    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161   -0.2817   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756    2.4372   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9770    1.2276   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479   -4.8388    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2262   -3.8213    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6287   -5.2439    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -0.5570   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867    0.6527    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    2.6323    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    2.0109    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593    1.0389    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5967   -1.1578    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0972   -0.3620    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8665   -1.9502    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9156   -0.7387    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 59  1  0  0  0  0
  6 24  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 30  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAACAAADAThmAYCDoMABgCIAiDSCAACCAAkIAAAiAEMCMgOJzaGNRqDcWAl4BWYuQfK7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester

> <PUBCHEM_IUPAC_NAME>
2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-morpholin-4-ylethyl (E)-6-(6-methoxy-7-methyl-4-oxidanyl-3-oxidanylidene-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid 2-morpholinoethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+

> <PUBCHEM_IUPAC_INCHIKEY>
RTGDFNSFWBGLEC-SYZQJQIISA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
433.210052

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
433.49474

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC

> <PUBCHEM_CACTVS_TPSA>
94.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.210052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
15  19  8
15  20  8
16  20  8
17  19  8

$$$$