20074893
  -OEChem-04262405542D

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    3.8000    1.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0690    0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20074893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3OS/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)

> <PUBCHEM_IUPAC_INCHIKEY>
IVEYGLMRYQBBQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
421.21878379

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

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

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

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.21878379

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  3
13  15  8
13  17  8
14  16  8
14  18  8
15  19  8
16  21  8
17  20  8
18  23  8
19  22  8
20  22  8
21  24  8
23  24  8

$$$$