2872306
  -OEChem-04242409082D

 59 60  0     1  0  0  0  0  0999 V2000
    5.2655    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5325    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8671    7.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    5.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    5.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    5.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    5.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    5.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    5.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9952    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    7.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    8.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    7.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    6.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    9.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   10.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    7.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    7.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    6.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    6.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    2.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    2.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    3.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   10.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   10.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    9.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    9.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.9956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    5.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    3.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    6.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344    4.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5315    4.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    5.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5310    5.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6832    6.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 25  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 26  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 27  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2872306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx0AAAHgQQAAAACAjh1gYyybPMFAqsASVyXEDDoKAhCjBImD04ZJkIIOrg0dGMJAhglADoyAcQAAAAAAQAAAQAAQAACAAACAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl N-[10-[3-(diethylamino)propanoyl]-5-oxo-phenothiazin-2-yl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[10-[3-(diethylamino)-1-oxopropyl]-5-oxo-2-phenothiazinyl]carbamic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl <I>N</I>-[10-[3-(diethylamino)propanoyl]-5-oxophenothiazin-2-yl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
ethyl N-[10-[3-(diethylamino)propanoyl]-5-oxophenothiazin-2-yl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl N-[10-[3-(diethylamino)propanoyl]-5-oxidanylidene-phenothiazin-2-yl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[10-[3-(diethylamino)propanoyl]-5-keto-phenothiazin-2-yl]carbamic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O4S.ClH/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)30(28)20-12-11-16(15-18(20)25)23-22(27)29-6-3;/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27);1H

> <PUBCHEM_IUPAC_INCHIKEY>
FUVPJPVUTNZEIF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
465.1489053

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCC(=O)N1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)NC(=O)OCC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCC(=O)N1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)NC(=O)OCC.Cl

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.1489053

> <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  15  8
12  19  8
13  16  8
13  20  8
15  21  8
16  23  8
19  22  8
2  16  3
20  27  8
21  24  8
22  24  8
23  28  8
27  28  8

$$$$