67927904
  -OEChem-05102418142D

 61 62  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    3.1893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    6.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    4.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3358    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    9.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    9.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    5.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    4.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    5.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    5.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    6.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    6.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    6.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    7.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    8.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    7.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    7.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    8.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    5.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    9.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    9.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    9.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    9.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    9.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    9.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    5.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    5.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    4.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322    4.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5080    4.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317    5.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    5.7626    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 61  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 26  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 27  1  0  0  0  0
  6 53  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 21  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 24  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  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
M  END
> <PUBCHEM_COMPOUND_CID>
67927904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3OS.ClH/c1-5-14-24-23(27)18-12-13-22-20(15-18)26(17(4)16-25(6-2)7-3)19-10-8-9-11-21(19)28-22;/h8-13,15,17H,5-7,14,16H2,1-4H3,(H,24,27);1H

> <PUBCHEM_IUPAC_INCHIKEY>
AZJPOBQMFJQILG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
433.1954615

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
434.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC.Cl

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.1954615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  24  8
18  23  8
19  23  8
22  25  8
24  25  8
7  11  3
9  14  8
9  16  8

$$$$