15925382
  -OEChem-04182413192D

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    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
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   10.8433   -1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2030   -0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262   -1.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0097   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    0.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    0.8242    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
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    1.4643   -2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15925382

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAeIAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclopentyl-10-(1-methyl-2-pyrrolidin-1-yl-ethyl)phenothiazine-2-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclopentyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cyclopentyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclopentyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclopentyl-10-(1-methyl-2-pyrrolidino-ethyl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3OS/c1-18(17-27-14-6-7-15-27)28-21-10-4-5-11-23(21)30-24-13-12-19(16-22(24)28)25(29)26-20-8-2-3-9-20/h4-5,10-13,16,18,20H,2-3,6-9,14-15,17H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
MXIIEEDJUUJPGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
421.21878379

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NC5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NC5CCCC5

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.21878379

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  17  3
18  21  8
18  23  8
19  24  8
19  26  8
21  25  8
22  23  8
22  27  8
24  28  8
25  27  8
26  29  8
28  30  8
29  30  8

$$$$