60188978
  -OEChem-05251304392D

 57 61  0     1  0  0  0  0  0999 V2000
    4.5969    1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -3.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -1.7246    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1859   -1.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1859   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0519   -2.2246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2397   -2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -3.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    3.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -2.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    0.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -2.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -2.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    1.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    1.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -3.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -3.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4740   -2.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209   -2.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0940   -1.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613   -0.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3741    1.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -4.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0084    2.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043    2.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    2.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013    3.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    4.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    4.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    3.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    4.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220    4.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 48  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  6  0  0  0
  6 11  1  0  0  0  0
  6 29  1  6  0  0  0
  7 16  1  1  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60188978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGAAAAWAAAAA8QIAAAAAAAFixAAAAHgAACAAADSjhmAYywIMAAgCIAiVSUACCAAAhAgAIiAEIZIgKMDLA0ZGEYAhkhgDYyAew0PIOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aS,4R,9bR)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(3aS,4R,9bR)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone

> <PUBCHEM_IUPAC_NAME>
[(3aS,4R,9bR)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aS,4R,9bR)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3aS,4R,9bR)-8-(cyclohexen-1-yl)-5-methyl-4-methylol-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O2/c1-24-20-10-9-17(15-5-3-2-4-6-15)13-19(20)22-18(21(24)14-26)11-12-25(22)23(27)16-7-8-16/h5,9-10,13,16,18,21-22,26H,2-4,6-8,11-12,14H2,1H3/t18-,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PQGCCZKYATWNIV-BVYCBKJFSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
366.230728

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4965

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(C2CCN(C2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)C5CC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)C5CC5)CO

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.230728

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  15  8
11  17  8
15  19  8
17  20  8
19  21  8
20  21  8
5  28  6
6  29  6
7  16  5

$$$$