67927935
  -OEChem-04262417322D

 61 62  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    3.1893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    6.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.6893    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5998    4.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    9.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    5.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    4.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    5.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0639    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    5.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    6.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    6.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    6.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    7.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    8.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    7.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    5.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    7.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    8.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    8.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    9.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    9.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    9.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    5.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    5.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    4.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322    4.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    5.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956    5.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    4.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    4.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718    5.2683    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 61  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 53  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  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 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 22  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 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  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67927935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYHLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-10-[(1R)-2-[ethyl(methyl)amino]-1-methyl-ethyl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-2-phenothiazinecarboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-10-[(2<I>R</I>)-1-[ethyl(methyl)amino]propan-2-yl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-butyl-10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-10-[(1R)-2-[ethyl(methyl)amino]-1-methyl-ethyl]phenothiazine-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3OS.ClH/c1-5-7-14-24-23(27)18-12-13-22-20(15-18)26(17(3)16-25(4)6-2)19-10-8-9-11-21(19)28-22;/h8-13,15,17H,5-7,14,16H2,1-4H3,(H,24,27);1H/t17-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXJVYKKTLVFRNT-UNTBIKODSA-N

> <PUBCHEM_EXACT_MASS>
433.1954615

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
434.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(C)CC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN(C)CC.Cl

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.1954615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
12  19  8
13  20  8
15  18  8
16  23  8
18  21  8
19  21  8
20  24  8
23  24  8
7  11  5
9  12  8
9  15  8

$$$$