PC-Compounds ::= {
{
id {
id cid 67927902
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
cl,
s,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
24,
25,
25,
26,
26,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
65,
16,
17,
27,
7,
8,
9,
12,
14,
15,
26,
27,
58,
10,
34,
35,
11,
36,
37,
12,
32,
33,
11,
38,
39,
40,
41,
13,
42,
43,
44,
45,
16,
18,
17,
19,
21,
22,
20,
46,
25,
47,
23,
27,
23,
48,
28,
49,
51,
26,
29,
30,
50,
28,
54,
52,
53,
55,
31,
56,
57,
59,
60,
61,
62,
63,
64
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 9,
bottom 13,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 26,
top 29,
bottom 30,
below 50,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 5301, 10, -3 },
{ 32018, 10, -4 },
{ 6728, 10, -3 },
{ 23358, 10, -4 },
{ 32018, 10, -4 },
{ 75998, 10, -4 },
{ 31448, 10, -4 },
{ 15267, 10, -4 },
{ 23358, 10, -4 },
{ 28358, 10, -4 },
{ 18358, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 58678, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 58678, 10, -4 },
{ 93319, 10, -4 },
{ 5357, 10, -4 },
{ 84639, 10, -4 },
{ 67319, 10, -4 },
{ 5357, 10, -4 },
{ 10196, 10, -3 },
{ 93357, 10, -4 },
{ 110639, 10, -4 },
{ 17252, 10, -4 },
{ 21237, 10, -4 },
{ 34548, 10, -4 },
{ 37112, 10, -4 },
{ 9603, 10, -4 },
{ 12167, 10, -4 },
{ 34422, 10, -4 },
{ 27709, 10, -4 },
{ 19006, 10, -4 },
{ 12293, 10, -4 },
{ 37387, 10, -4 },
{ 43778, 10, -4 },
{ 46047, 10, -4 },
{ 37578, 10, -4 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 87961, 10, -4 },
{ 64035, 10, -4 },
{ 88606, 10, -4 },
{ 80636, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 105927, 10, -4 },
{ 97956, 10, -4 },
{ 76022, 10, -4 },
{ 87157, 10, -4 },
{ 93381, 10, -4 },
{ 99557, 10, -4 },
{ 10756, 10, -3 },
{ 11602, 10, -3 },
{ 113718, 10, -4 },
{ 6301, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 31862, 10, -4 },
{ 62103, 10, -4 },
{ 76862, 10, -4 },
{ 51862, 10, -4 },
{ 47136, 10, -4 },
{ 82739, 10, -4 },
{ 82739, 10, -4 },
{ 66862, 10, -4 },
{ 9225, 10, -3 },
{ 9225, 10, -3 },
{ 61862, 10, -4 },
{ 66862, 10, -4 },
{ 46862, 10, -4 },
{ 46862, 10, -4 },
{ 36862, 10, -4 },
{ 36862, 10, -4 },
{ 52208, 10, -4 },
{ 52208, 10, -4 },
{ 4707, 10, -3 },
{ 31515, 10, -4 },
{ 31515, 10, -4 },
{ 36653, 10, -4 },
{ 47203, 10, -4 },
{ 4707, 10, -3 },
{ 5217, 10, -3 },
{ 52103, 10, -4 },
{ 36653, 10, -4 },
{ 52237, 10, -4 },
{ 37203, 10, -4 },
{ 4727, 10, -3 },
{ 67938, 10, -4 },
{ 61036, 10, -4 },
{ 7737, 10, -3 },
{ 85261, 10, -4 },
{ 85261, 10, -4 },
{ 7737, 10, -3 },
{ 93539, 10, -4 },
{ 98416, 10, -4 },
{ 98416, 10, -4 },
{ 93539, 10, -4 },
{ 58762, 10, -4 },
{ 61492, 10, -4 },
{ 69962, 10, -4 },
{ 72231, 10, -4 },
{ 58408, 10, -4 },
{ 58408, 10, -4 },
{ 25315, 10, -4 },
{ 25315, 10, -4 },
{ 44083, 10, -4 },
{ 33533, 10, -4 },
{ 56935, 10, -4 },
{ 56904, 10, -4 },
{ 5019, 10, -3 },
{ 33533, 10, -4 },
{ 57001, 10, -4 },
{ 56971, 10, -4 },
{ 40936, 10, -4 },
{ 37179, 10, -4 },
{ 31003, 10, -4 },
{ 37227, 10, -4 },
{ 41889, 10, -4 },
{ 44191, 10, -4 },
{ 52651, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
12,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
13,
16,
18,
17,
19,
21,
22,
20,
25,
23,
23,
28,
30,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 567, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07B20004400000000000000000000000001600000003C60
80000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A
1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R)-2-methylbutyl]-10-[(1R)-1-methyl-2-pyrrolidin-1-yl
-ethyl]phenothiazine-2-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R)-2-methylbutyl]-10-[(2R)-1-(1-pyrrolidinyl)propan-2
-yl]-2-phenothiazinecarboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R)-2-methylbutyl]-10-[(2R)-1-pyr
rolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R)-2-methylbutyl]-10-[(2R)-1-pyrrolidin-1-ylpropan-2-
yl]phenothiazine-2-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R)-2-methylbutyl]-10-[(2R)-1-pyrrolidin-1-ylpropan-2-
yl]phenothiazine-2-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R)-2-methylbutyl]-10-[(1R)-1-methyl-2-pyrrolidino-eth
yl]phenothiazine-2-carboxamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H33N3OS.ClH/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;/h5-6,9-12,15,18-1
9H,4,7-8,13-14,16-17H2,1-3H3,(H,26,29);1H/t18-,19-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XXWWUBWJSGVYKJ-STYNFMPRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.2111116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H34ClN3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "460.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H](C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN4C
CCC4.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 609, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.2111116"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}