67927907
  -OEChem-04192406172D

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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
    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
    3.8000    0.4979    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
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    4.6660   -0.0021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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    5.2030   -0.3121    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
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    6.4188   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2604   -1.7800    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
   12.0569   -0.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2599   -0.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67927907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H35N3OS/c1-4-9-19(2)17-27-26(30)21-12-13-25-23(16-21)29(20(3)18-28-14-7-8-15-28)22-10-5-6-11-24(22)31-25/h5-6,10-13,16,19-20H,4,7-9,14-15,17-18H2,1-3H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RWPMGXFZCIWOTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
437.25008392

> <PUBCHEM_MOLECULAR_FORMULA>
C26H35N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
437.6

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

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

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.25008392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  3
13  15  8
13  17  8
14  16  8
14  18  8
15  21  8
16  24  8
17  20  8
18  27  8
19  29  3
20  25  8
21  25  8
24  30  8
27  30  8

$$$$