65872
  -OEChem-10101305032D

 59 61  0     1  0  0  0  0  0999 V2000
    9.2693   -0.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027    1.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3857   -1.4106    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   13.2740    0.1268    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6200    0.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7740   -1.4120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5830   -0.8242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0836   -2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0777   -2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2740    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3373   -1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9496   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8618    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5685    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2713   -0.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775   -2.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493   -2.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0131   -2.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6841   -2.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6006   -1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4634   -2.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3294   -2.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279   -1.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9273   -0.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1467   -0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3634    0.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2262    1.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3602    1.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    1.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    1.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307   -0.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725    1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7135    1.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -0.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    1.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    1.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    0.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    2.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    2.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    2.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    2.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  6  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAFgBAAAAHgAQAAAADgzBmAQzzoPABACIAiRCWACCCAAhIgAIiIAObImMJiLEsZuMMihs1hPI6Cew0PIPgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-heptylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-heptylcarbamic acid [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-heptylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-heptylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-heptylcarbamic acid [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrol[2,3-b]indol-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RRGMXBQMCUKRLH-CTNGQTDRSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
359.257277

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
359.50562

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C3C2(CCN3C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCNC(=O)OC1=CC2=C(C=C1)N([C@@H]3[C@]2(CCN3C)C)C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.257277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
14  17  8
16  18  8
17  18  8
6  12  6
7  27  6
9  11  8
9  14  8

$$$$