1203912
  -OEChem-05102406282D

 38 41  0     1  0  0  0  0  0999 V2000
    6.1381    3.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5298    0.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3958   -1.3463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5836   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -4.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -1.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    0.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -2.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    2.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -4.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -4.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -4.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    4.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 38  1  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  2  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 23  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  6  0  0  0
  7 13  1  0  0  0  0
  7 25  1  6  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1203912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAQAAAAA8WIAAAAAAAECxwAAAHgAQCAAADSjBngQ8yJLIEgCoAzT3TACCgCA1AiAI2KE4bNgIZvLAlZGUcQhk0AHI2YeY2fOeiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,4R,9bR)-4-(2-pyridyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,4R,9bR)-4-(2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,4<I>R</I>,9<I>b</I><I>R</I>)-4-pyridin-2-yl-3<I>a</I>,4,5,9<I>b</I>-tetrahydro-3<I>H</I>-cyclopenta[c]quinoline-8-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3aS,4R,9bR)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,4R,9bR)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,4R,9bR)-4-(2-pyridyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O2/c21-18(22)11-7-8-15-14(10-11)12-4-3-5-13(12)17(20-15)16-6-1-2-9-19-16/h1-4,6-10,12-13,17,20H,5H2,(H,21,22)/t12-,13+,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTKRLZDSHXZXNP-IIYDPXPESA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
292.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC2C1C(NC3=C2C=C(C=C3)C(=O)O)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)O)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
13  17  8
14  16  8
15  18  8
16  18  8
17  19  8
19  22  8
20  22  8
4  13  8
4  20  8
5  23  6
6  24  6
7  25  6
9  11  8
9  14  8

$$$$