172988
  -OEChem-05142410552D

 55 59  0     1  0  0  0  0  0999 V2000
    8.1821    0.1541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    1.7346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    1.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6641   -2.8910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7702   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -4.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    3.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985    4.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986    4.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -3.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -0.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -3.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -3.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -3.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -2.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -1.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -0.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -4.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -5.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -4.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395   -1.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    0.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    2.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152    3.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906    4.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106    4.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    4.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    4.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    4.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  0  0  0  0
  7 30  1  6  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
172988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABgAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFjx9AAAHgQAAAAADijB3gQywbMIEAisAyVyVACD8aBhCDhImD0oRJgIILLgkZGEIAhghgDIyAcYicCfkAAAgAASAQAwAAWAACQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)thio]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>R</I>,10<I>b</I><I>R</I>)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10<I>b</I>-dimethyl-2,4<I>a</I>,5,6-tetrahydro-1<I>H</I>-benzo[f]quinolin-3-one

> <PUBCHEM_IUPAC_NAME>
(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)thio]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,11-13H2,1-3H3/t20-,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VMGWGDPZHXPFTC-HYBUGGRVSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
422.14865580

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2C(=CC=C1)SC(=N2)SC3=CC4=C(C=C3)C5(CCC(=O)N(C5CC4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2C(=CC=C1)SC(=N2)SC3=CC4=C(C=C3)[C@]5(CCC(=O)N([C@@H]5CC4)C)C

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.14865580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  14  8
10  16  8
14  18  8
16  19  8
18  20  8
19  20  8
2  21  8
2  23  8
22  23  8
22  24  8
23  26  8
24  27  8
26  28  8
27  28  8
5  21  8
5  22  8
6  12  5
7  30  6

$$$$