67922649
  -OEChem-05082422112D

 54 57  0     1  0  0  0  0  0999 V2000
    4.6660   -2.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2995   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7961   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1962   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9543   -0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760   -2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3796   -1.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9014   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    0.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665   -1.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  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 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  1  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67922649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAGAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(cyclopropylmethyl)-10-[(1R)-2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]-2-phenothiazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(cyclopropylmethyl)-10-[(2<I>R</I>)-1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(cyclopropylmethyl)-10-[(1R)-2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3OS/c1-15(14-24(2)3)25-18-6-4-5-7-20(18)27-21-11-10-17(12-19(21)25)22(26)23-13-16-8-9-16/h4-7,10-12,15-16H,8-9,13-14H2,1-3H3,(H,23,26)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IYNIANOXKQQQJD-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
381.18748367

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC4CC4

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.18748367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  5
12  16  8
12  17  8
14  16  8
14  20  8
15  19  8
15  22  8
17  21  8
19  23  8
20  21  8
22  26  8
23  27  8
26  27  8

$$$$