71499948
  -OEChem-05092402092D

 62 64  0     1  0  0  0  0  0999 V2000
    5.0567    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   -3.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    1.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150    1.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0846    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.3665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1906   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -2.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -4.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119   -3.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714    4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    4.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    0.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    0.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    0.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -2.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -0.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    0.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.9263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -2.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -2.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -3.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    1.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    2.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    2.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    2.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -4.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968    3.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010    2.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854    3.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -5.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -3.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571    4.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612    4.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    4.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    5.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  1  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  6  0  0  0
 11 35  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 24  2  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71499948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAASAAAAAsAAAABAAAAAABgAAAHgAQAAAADwzhkAYyDIPABECIAK3S2ACCCAAkIgAIiIGODMgOJjqEtTuHGSjm1hGYqYed3+KPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3R,4aS)-3-[2-(butylamino)-2-oxo-ethyl]-1-(2-furylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-(2-furanylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (3<I>R</I>,4<I>a</I><I>S</I>)-3-[2-(butylamino)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (3R,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3R,4aS)-3-[2-(butylamino)-2-oxidanylidene-ethyl]-1-(furan-2-ylmethyl)-2-oxidanylidene-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4aS)-3-[2-(butylamino)-2-keto-ethyl]-1-(2-furfuryl)-2-keto-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N2O5/c1-3-4-12-24-20(26)14-17-15-23(22(28)29-2)11-7-5-6-10-19(23)25(21(17)27)16-18-9-8-13-30-18/h8-10,13,17H,3-7,11-12,14-16H2,1-2H3,(H,24,26)/t17-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GKUCLTIWATWOBG-SBUREZEXSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
416.23112213

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)CC1CC2(CCCCC=C2N(C1=O)CC3=CC=CO3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)C[C@H]1C[C@]2(CCCCC=C2N(C1=O)CC3=CC=CO3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.23112213

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
11  18  6
22  24  8
24  27  8
27  28  8
4  22  8
4  28  8
8  16  5

$$$$