14536601
  -OEChem-05142409332D

 64 65  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    3.1882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    6.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.6882    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5998    4.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1882    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3358    6.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    8.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    5.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    5.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    5.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    9.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0639    4.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    6.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    5.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    6.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    6.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    6.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    7.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    5.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    8.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    7.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    7.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    8.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    8.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317    5.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    4.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322    4.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    3.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    5.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    5.6924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    9.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    9.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    9.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    4.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    4.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718    5.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121    6.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1897    6.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721    6.2233    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 64  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 25  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 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 13 23  2  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 26  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  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
M  END
> <PUBCHEM_COMPOUND_CID>
14536601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33N3OS.ClH/c1-6-26(5)16-18(4)27-20-9-7-8-10-22(20)29-23-12-11-19(15-21(23)27)24(28)25-14-13-17(2)3;/h7-12,15,17-18H,6,13-14,16H2,1-5H3,(H,25,28);1H

> <PUBCHEM_IUPAC_INCHIKEY>
IXCSILKKWZGECE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
447.2111116

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
448.1

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

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

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.2111116

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  17  8
12  19  8
13  23  8
14  16  8
16  22  8
17  27  8
19  22  8
23  28  8
27  28  8
7  11  3
9  12  8
9  14  8

$$$$