PC-Compounds ::= {
{
id {
id cid 67827139
},
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
},
element {
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,
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
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
16,
17,
26,
6,
7,
8,
11,
12,
14,
15,
26,
27,
54,
9,
30,
31,
10,
32,
33,
12,
34,
35,
10,
36,
37,
38,
39,
40,
41,
42,
13,
43,
44,
45,
46,
16,
18,
17,
19,
20,
22,
21,
47,
23,
48,
24,
49,
24,
26,
25,
50,
25,
51,
52,
53,
28,
55,
56,
29,
57,
58,
59,
60,
61
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 4,
top 8,
bottom 13,
below 43,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 81923, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 90641, 10, -4 },
{ 48, 10, -1 },
{ 3491, 10, -3 },
{ 38, 10, -1 },
{ 5109, 10, -3 },
{ 43, 10, -1 },
{ 2849, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 73321, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 81962, 10, -4 },
{ 99282, 10, -4 },
{ 107961, 10, -4 },
{ 116602, 10, -4 },
{ 47352, 10, -4 },
{ 54065, 10, -4 },
{ 3181, 10, -3 },
{ 29246, 10, -4 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 56754, 10, -4 },
{ 5419, 10, -3 },
{ 47149, 10, -4 },
{ 38852, 10, -4 },
{ 26574, 10, -4 },
{ 22593, 10, -4 },
{ 30405, 10, -4 },
{ 5203, 10, -3 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 90665, 10, -4 },
{ 103249, 10, -4 },
{ 95278, 10, -4 },
{ 103995, 10, -4 },
{ 111965, 10, -4 },
{ 119723, 10, -4 },
{ 12196, 10, -3 },
{ 113482, 10, -4 }
},
y {
{ -30021, 10, -4 },
{ 221, 10, -4 },
{ 14979, 10, -4 },
{ -10021, 10, -4 },
{ -14746, 10, -4 },
{ 14979, 10, -4 },
{ 2449, 10, -3 },
{ 4979, 10, -4 },
{ 2449, 10, -3 },
{ 30368, 10, -4 },
{ 11889, 10, -4 },
{ -21, 10, -4 },
{ 4979, 10, -4 },
{ -15021, 10, -4 },
{ -15021, 10, -4 },
{ -25021, 10, -4 },
{ -25021, 10, -4 },
{ -9674, 10, -4 },
{ -9674, 10, -4 },
{ -30368, 10, -4 },
{ -14813, 10, -4 },
{ -30368, 10, -4 },
{ -14813, 10, -4 },
{ -25229, 10, -4 },
{ -25229, 10, -4 },
{ -9779, 10, -4 },
{ -9713, 10, -4 },
{ -14679, 10, -4 },
{ -9646, 10, -4 },
{ 8813, 10, -4 },
{ 1369, 10, -3 },
{ 29859, 10, -4 },
{ 21968, 10, -4 },
{ 6056, 10, -4 },
{ -847, 10, -4 },
{ 21968, 10, -4 },
{ 29859, 10, -4 },
{ 34975, 10, -4 },
{ 34975, 10, -4 },
{ 17786, 10, -4 },
{ 9973, 10, -4 },
{ 5992, 10, -4 },
{ -3121, 10, -4 },
{ -39, 10, -3 },
{ 8079, 10, -4 },
{ 10348, 10, -4 },
{ -3475, 10, -4 },
{ -3475, 10, -4 },
{ -36567, 10, -4 },
{ -36567, 10, -4 },
{ -11692, 10, -4 },
{ -2835, 10, -3 },
{ -2835, 10, -3 },
{ -20946, 10, -4 },
{ -4948, 10, -4 },
{ -4979, 10, -4 },
{ -19444, 10, -4 },
{ -19413, 10, -4 },
{ -15003, 10, -4 },
{ -6525, 10, -4 },
{ -4289, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
23
},
aid2 {
13,
16,
18,
17,
19,
20,
22,
21,
23,
24,
24,
25,
25
}
}
}
}
}
},
charge 1,
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 { 564, 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 3
},
{
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 1
},
{
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 6
},
{
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 '00000371F07B20004000000000000000000000000001600000003C60
80000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A
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 "10-[(1R)-1-methyl-2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-
N-propyl-phenothiazine-2-carboxamide"
},
{
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 "10-[(2R)-1-(1-methyl-1-pyrrolidin-1-iumyl)propan-2-yl]-N-p
ropyl-2-phenothiazinecarboxamide"
},
{
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 "10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-
yl]-N-propylphenothiazine-2-carboxamide"
},
{
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 "10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-p
ropylphenothiazine-2-carboxamide"
},
{
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 "10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-p
ropyl-phenothiazine-2-carboxamide"
},
{
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 "10-[(1R)-1-methyl-2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-
N-propyl-phenothiazine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H31N3OS/c1-4-13-25-24(28)19-11-12-23-21(16-19)
26(20-9-5-6-10-22(20)29-23)18(2)17-27(3)14-7-8-15-27/h5-6,9-12,16,18H,4,7-8,13
-15,17H2,1-3H3/p+1/t18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ALRXRNOHEGQWSE-GOSISDBHSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.22660883"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H32N3OS+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)C[N+]4(CCCC4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)C[N+]4(CCCC4)C"
},
{
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 { 576, 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 "410.22660883"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}