67927917
  -OEChem-05032421122D

 67 68  0     1  0  0  0  0  0999 V2000
    5.3010    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.1871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    6.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    4.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3358    6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    8.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    9.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    9.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    4.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    5.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0639    4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    5.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    6.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    6.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    6.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    7.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    8.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    7.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    7.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    8.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    5.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    9.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    9.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    9.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    9.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    9.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    9.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    3.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317    5.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    4.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322    4.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    5.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    5.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    4.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    4.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718    5.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121    6.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1897    6.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721    6.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 67  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 28  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 28  1  0  0  0  0
  6 60  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 20  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 21  1  0  0  0  0
 13 40  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 27  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
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 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 29  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
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 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67927917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[2-(diethylamino)-1-methyl-ethyl]-N-isopentyl-phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)-2-phenothiazinecarboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-[1-(diethylamino)propan-2-yl]-<I>N</I>-(3-methylbutyl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[2-(diethylamino)-1-methyl-ethyl]-N-isoamyl-phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H35N3OS.ClH/c1-6-27(7-2)17-19(5)28-21-10-8-9-11-23(21)30-24-13-12-20(16-22(24)28)25(29)26-15-14-18(3)4;/h8-13,16,18-19H,6-7,14-15,17H2,1-5H3,(H,26,29);1H

> <PUBCHEM_IUPAC_INCHIKEY>
HCVLJLFEUVBFDK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
461.2267616

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
462.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(C)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(C)C.Cl

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.2267616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  17  8
14  19  8
15  22  8
16  18  8
17  27  8
18  23  8
19  23  8
22  29  8
27  29  8
7  11  3
9  14  8
9  16  8

$$$$