PC-Compounds ::= {
{
id {
id cid 45266443
},
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
},
element {
cl,
o,
o,
o,
n,
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
},
charge {
{
aid 1,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
24,
24,
25,
25,
26,
26
},
aid2 {
24,
25,
22,
26,
23,
26,
6,
7,
14,
15,
9,
10,
27,
8,
11,
28,
12,
29,
30,
13,
31,
32,
12,
16,
13,
18,
17,
19,
33,
34,
35,
36,
37,
38,
20,
39,
21,
40,
22,
41,
23,
42,
21,
24,
25,
23,
43,
44,
45,
46,
47,
48
},
order {
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 9,
bottom 10,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 11,
below 28,
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
},
conformers {
{
x {
{ 47439, 10, -4 },
{ 91498, 10, -4 },
{ 14468, 10, -4 },
{ 846, 10, -3 },
{ 60944, 10, -4 },
{ 56167, 10, -4 },
{ 53578, 10, -4 },
{ 73911, 10, -4 },
{ 4345, 10, -3 },
{ 68377, 10, -4 },
{ 39262, 10, -4 },
{ 76667, 10, -4 },
{ 35678, 10, -4 },
{ 60944, 10, -4 },
{ 69605, 10, -4 },
{ 68943, 10, -4 },
{ 86099, 10, -4 },
{ 32832, 10, -4 },
{ 25417, 10, -4 },
{ 7827, 10, -3 },
{ 86905, 10, -4 },
{ 22532, 10, -4 },
{ 18799, 10, -4 },
{ 8115, 10, -3 },
{ 95048, 10, -4 },
{ 5789, 10, -4 },
{ 58366, 10, -4 },
{ 51378, 10, -4 },
{ 73961, 10, -4 },
{ 80054, 10, -4 },
{ 47295, 10, -4 },
{ 3904, 10, -3 },
{ 54744, 10, -4 },
{ 60944, 10, -4 },
{ 67144, 10, -4 },
{ 66505, 10, -4 },
{ 74974, 10, -4 },
{ 72705, 10, -4 },
{ 63763, 10, -4 },
{ 91198, 10, -4 },
{ 35121, 10, -4 },
{ 23262, 10, -4 },
{ 81591, 10, -4 },
{ 75046, 10, -4 },
{ 98344, 10, -4 },
{ 100617, 10, -4 },
{ 0, 10, 0 },
{ 2973, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 34526, 10, -4 },
{ 89343, 10, -4 },
{ 73692, 10, -4 },
{ 88006, 10, -4 },
{ 6852, 10, -3 },
{ 78179, 10, -4 },
{ 75068, 10, -4 },
{ 60574, 10, -4 },
{ 59864, 10, -4 },
{ 76203, 10, -4 },
{ 65455, 10, -4 },
{ 66867, 10, -4 },
{ 98006, 10, -4 },
{ 93006, 10, -4 },
{ 49463, 10, -4 },
{ 61034, 10, -4 },
{ 84398, 10, -4 },
{ 65079, 10, -4 },
{ 44824, 10, -4 },
{ 50649, 10, -4 },
{ 82848, 10, -4 },
{ 73123, 10, -4 },
{ 34878, 10, -4 },
{ 44253, 10, -4 },
{ 83696, 10, -4 },
{ 6031, 10, -3 },
{ 8639, 10, -3 },
{ 81268, 10, -4 },
{ 75906, 10, -4 },
{ 5571, 10, -3 },
{ 56215, 10, -4 },
{ 98006, 10, -4 },
{ 104205, 10, -4 },
{ 98006, 10, -4 },
{ 98375, 10, -4 },
{ 96106, 10, -4 },
{ 87636, 10, -4 },
{ 46055, 10, -4 },
{ 6456, 10, -3 },
{ 9016, 10, -3 },
{ 59266, 10, -4 },
{ 28694, 10, -4 },
{ 33789, 10, -4 },
{ 49504, 10, -4 },
{ 41527, 10, -4 },
{ 81476, 10, -4 },
{ 8922, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
10,
10,
11,
11,
12,
13,
16,
17,
18,
19,
20,
22
},
aid2 {
27,
28,
12,
16,
13,
18,
17,
19,
20,
21,
22,
23,
21,
23
}
}
}
}
}
},
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 { 551, 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 0
},
{
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 0
},
{
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 '00000371E07A30000400000000000000000000000001224000003C78
81000000180048B14000001E00000000000C2CE19807320E830004008002204200008208002020
000088000E8C881D262284B11BA6302A64C0118EA807B0D0F30EE000030000104000C000060000
208000000000000000'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 "(1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[1
0.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene;chloride"
},
{
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 "(1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[1
0.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene;chloride"
},
{
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 "(1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azo
niahexacyclo[10.10.1.02,10.04,8.013,21.0
15,19]tricosa-2,4(8),9,13,15(19),20-hexaene;chloride"
},
{
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 "(1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[1
0.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene;chloride"
},
{
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 "(1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[1
0.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene;chloride"
},
{
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 "(1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[1
0.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H22NO3.ClH/c1-22(2)18-6-13-7-20-21(25-11-24-20
)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18;/h3-4,7-8,18-19H,5-6,9-11H2,
1-2H3;1H/q+1;/p-1/t18-,19-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GLCGPUDWOPXBAY-HLRBRJAUSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.1288213"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22ClNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+]1(C2CC3=CC4=C(COC4)C=C3C1CC5=CC6=C(C=C25)OCO6)C.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+]1([C@H]2CC3=CC4=C(COC4)C=C3[C@@H]1CC5=CC6=C(C=C25)OCO
6)C.[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 { 277, 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 "371.1288213"
}
},
count {
heavy-atom 26,
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
}
}
}