67927911
  -OEChem-04262402142D

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    4.6660   -1.0021    0.0000 N   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
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    6.4188   -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>
67927911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2S)-2-methylbutyl]-10-(1-methyl-2-pyrrolidin-1-yl-ethyl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-2-methylbutyl]-10-[1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2S)-2-methylbutyl]-10-(1-methyl-2-pyrrolidino-ethyl)phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H33N3OS/c1-4-18(2)16-26-25(29)20-11-12-24-22(15-20)28(19(3)17-27-13-7-8-14-27)21-9-5-6-10-23(21)30-24/h5-6,9-12,15,18-19H,4,7-8,13-14,16-17H2,1-3H3,(H,26,29)/t18-,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKSVKXSFNRRRDA-OYKVQYDMSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
423.23443386

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
423.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.23443386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  20  8
16  21  8
17  19  8
18  25  8
19  23  8
20  23  8
21  27  8
22  29  6
25  27  8

$$$$