5983
 OpenBabel05082101102D

 41 43  0  0  1  0  0  0  0  0999 V2000
    4.3213    0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    1.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4377   -0.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3260    0.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260   -0.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6350   -0.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1357   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170   -1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3234    0.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295   -1.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -2.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651   -2.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362   -1.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -0.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154   -1.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -1.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5799   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9793   -0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988    0.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168   -1.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4154    1.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    2.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    2.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    1.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    0.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    1.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.9350    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 38  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 21  1  6  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5983

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
403

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAFgBAAAAHgAQAAAADgzBmAQzzoPABACIAiRCWACCCAAhIgAIiIAObImMJiLEsZuMMihswhPI6Cew0PIPgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>R</I>,8<I>b</I><I>S</I>)-3,4,8<I>b</I>-trimethyl-2,3<I>a</I>-dihydro-1<I>H</I>-pyrrolo[2,3-b]indol-7-yl] <I>N</I>-methylcarbamate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
PIJVFDBKTWXHHD-HIFRSBDPSA-N

>  <PUBCHEM_XLOGP3>
0.7

>  <PUBCHEM_EXACT_MASS>
275.163377

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H21N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
275.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.163377

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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  16  8
14  17  8
16  18  8
17  18  8
6  12  6
7  21  6
9  11  8
9  14  8

$$$$
