67927921
  -OEChem-05062401212D

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    8.1923    0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5321    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3321   -2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6602   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8000   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    1.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    2.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    3.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    3.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    3.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    3.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -0.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7938   -0.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249   -0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -0.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9723   -1.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1960   -0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -0.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1800   -2.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8024   -3.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -2.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5 27  1  0  0  0  0
  5 54  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  1  0  0  0
 11 36  1  0  0  0  0
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 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
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 23 49  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
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 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
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 28 56  1  0  0  0  0
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 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67927921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isobutyl-10-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methylpropyl)-10-[(2R)-1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methylpropyl)-10-[(2<I>R</I>)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-isobutyl-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3OS/c1-17(2)15-25-24(28)19-10-11-23-21(14-19)27(18(3)16-26-12-6-7-13-26)20-8-4-5-9-22(20)29-23/h4-5,8-11,14,17-18H,6-7,12-13,15-16H2,1-3H3,(H,25,28)/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AJEZGJSRAFKWIU-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
409.21878379

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
409.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC(C)C

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.21878379

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  12  5
13  15  8
13  17  8
14  16  8
14  18  8
15  20  8
16  21  8
17  19  8
18  23  8
19  22  8
20  22  8
21  24  8
23  24  8

$$$$