3476986
  -OEChem-05072423452D

 38 41  0     1  0  0  0  0  0999 V2000
    6.3961    2.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    0.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.3282    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3424    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2744   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    1.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    2.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3869    0.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3869    1.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    2.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -3.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -3.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3476986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAECBQAAAHgAACAAADEzBmAQzwIMAAgCoAqZyZAaCAAElAgAJiAFoZMgKIDrAnZGEYYhmwAHYyce8yPCOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3<I>a</I>-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

> <PUBCHEM_IUPAC_NAME>
3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-3a-oxidanyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LZAXPYOBKSJSEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
292.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  1  3
10  12  8
10  13  8
11  15  8
11  16  8
12  14  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  22  8
20  22  8

$$$$