28693
  -OEChem-05072411542D

 59 63  0     1  0  0  0  0  0999 V2000
    3.7436    2.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -0.7097    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2753   -4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    0.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -2.2512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2713   -1.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4952   -1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -0.7028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1373   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -3.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -3.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -4.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552   -4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -4.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7366   -5.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    4.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    5.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -2.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106   -1.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907   -2.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479   -2.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -1.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902    0.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    0.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   -0.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996    0.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619   -3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3730   -3.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -5.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -5.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865   -6.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0226   -6.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867   -5.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    2.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    2.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    3.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    3.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    5.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    5.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    6.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  6  0  0  0
  7 10  1  0  0  0  0
  7 32  1  1  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 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  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  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
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFjx9AAAHgAQAAAADSjhngY+yPPMFACoAzRnXACCgCAxAiAI2KA4bJkIJuLA8ZmMMAhk1gHI6AeQwOAOgAAAQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl <I>N</I>-[[(6<I>a</I><I>R</I>,9<I>S</I>,10<I>a</I><I>R</I>)-4,7-dimethyl-6,6<I>a</I>,8,9,10,10<I>a</I>-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate

> <PUBCHEM_IUPAC_NAME>
benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WZHJKEUHNJHDLS-QTGUNEKASA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
403.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  13  8
12  18  8
13  14  8
13  16  8
14  19  8
16  20  8
18  21  8
20  21  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  16  8
4  19  8
6  31  6
7  32  5
9  15  5

$$$$