9907847
  -OEChem-10101305032D

 57 60  0     1  0  0  0  0  0999 V2000
    7.3146   -1.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4311   -2.2042    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.3193   -0.6668    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6653   -0.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193   -2.2056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6283   -1.6178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1290   -3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1230   -3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   -2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9949   -1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9071    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920   -1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228   -3.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947   -3.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584   -3.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7295   -3.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087   -3.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747   -3.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5732   -2.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726   -1.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   -1.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4087   -0.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2715    0.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4055    0.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8328    0.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008    0.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -1.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    2.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046    1.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -0.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    2.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    3.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    3.3396    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 46  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 29  1  6  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  2  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9907847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAFgBQAAAHgAQAAAADwzBmAQzzoPABACIAiRCWACCCAAhIgAIiAAObImMJiLEsZuMMihs1BPI6Cew0PIPiEABAAACAAAQgAIAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-propan-2-ylphenyl)carbamic 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-(4-propan-2-ylphenyl)carbamate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NKJRRVBTMYRXRB-GGAORHGYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
379.225977

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.49526

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N(C4C3(CCN4C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CCN4C)C)C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.225977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
20  23  8
20  24  8
22  25  8
22  26  8
23  25  8
24  26  8
6  12  6
7  29  6
9  11  8
9  14  8

$$$$