67922607
  -OEChem-05052415272D

 57 59  0     1  0  0  0  0  0999 V2000
    4.8670    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
    2.3358    7.6882    0.0000 N   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
    7.5998    4.7157    0.0000 N   0  0  0  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
    3.1448    8.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    8.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8358    9.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    9.2270    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    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    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
    1.4418    5.2228    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
    5.8678    4.7090    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
    5.8678    3.6674    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
    6.7319    5.2123    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
    9.3319    4.7224    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
    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
    3.4548    7.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    8.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    8.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7390    0.0000 H   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
    3.4422    9.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    9.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    9.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    9.3559    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
    1.4490    5.8428    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
    1.4490    2.5336    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
    0.0000    5.0211    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
    7.6022    4.0957    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
    9.3343    4.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341    4.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936    5.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  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 10  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 51  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  1  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67922607

> <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>
AAADceB7IABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-allyl-10-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]phenothiazine-2-carboxamide;hydrochloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-prop-2-enyl-10-[(2<I>R</I>)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-prop-2-enyl-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-prop-2-enyl-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-allyl-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3OS.ClH/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22;/h3-5,8-11,15,17H,1,6-7,12-14,16H2,2H3,(H,24,27);1H/t17-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQLOAGWTXXEDDM-UNTBIKODSA-N

> <PUBCHEM_EXACT_MASS>
429.1641614

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
430.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C.Cl

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.1641614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  5
14  16  8
14  18  8
15  17  8
15  19  8
16  20  8
17  22  8
18  21  8
19  24  8
20  23  8
21  23  8
22  25  8
24  25  8

$$$$