20074892
  -OEChem-04252407582D

 63 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    3.1862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    6.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    4.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448    8.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    8.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    9.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    9.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0678    6.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    4.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    4.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    5.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0639    4.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    7.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    8.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    8.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    6.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    6.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    9.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    9.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    9.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    9.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    5.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    6.1492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    7.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    5.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    3.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    5.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    5.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343    4.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    4.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    4.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718    5.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121    6.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1897    6.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721    6.2213    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 63  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 53  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  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 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  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 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  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20074892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-methylbut-2-enyl)-10-(1-methyl-2-pyrrolidin-1-yl-ethyl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methylbut-2-enyl)-10-[1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazinecarboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-methylbut-2-enyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-(3-methylbut-2-enyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methylbut-2-enyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-methylbut-2-enyl)-10-(1-methyl-2-pyrrolidino-ethyl)phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3OS.ClH/c1-18(2)12-13-26-25(29)20-10-11-24-22(16-20)28(19(3)17-27-14-6-7-15-27)21-8-4-5-9-23(21)30-24;/h4-5,8-12,16,19H,6-7,13-15,17H2,1-3H3,(H,26,29);1H

> <PUBCHEM_IUPAC_INCHIKEY>
RCKJMKAZIJTUMR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
457.1954615

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
458.1

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

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

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.1954615

> <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>
12  13  3
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

$$$$