19822667
  -OEChem-05102421252D

 62 64  0     1  0  0  0  0  0999 V2000
    4.8659    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
    2.3358    7.6871    0.0000 N   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
    7.5998    4.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448    8.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    8.2749    0.0000 C   0  0  0  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
    2.8358    9.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    9.2260    0.0000 C   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
    4.0678    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    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
    1.4418    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
    0.5357    4.7080    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
    6.7319    5.2113    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
    9.3319    4.7213    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
    9.3357    3.7213    0.0000 C   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
    3.4548    7.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    8.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    8.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    9.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    9.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    9.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    9.3549    0.0000 H   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
    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
    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
    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
    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
    9.3295    5.3413    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
    7.6022    4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5080    4.6889    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
    9.8839    5.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157    3.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3381    3.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    3.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 26  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 55  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 22  2  0  0  0  0
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 19 24  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
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 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
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 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19822667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-isobutyl-10-(1-methyl-2-pyrrolidino-ethyl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3OS.ClH/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);1H

> <PUBCHEM_IUPAC_INCHIKEY>
VNIWNCQSOGQPPL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
445.1954615

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
446.0

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

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

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.1954615

> <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>
12  13  3
14  16  8
14  18  8
15  17  8
15  19  8
16  21  8
17  22  8
18  20  8
19  24  8
20  23  8
21  23  8
22  25  8
24  25  8

$$$$