PC-Compounds ::= {
{
id {
id cid 163685
},
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
32,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38,
38,
39,
39,
39
},
aid2 {
81,
13,
17,
32,
72,
34,
73,
35,
74,
40,
79,
41,
80,
40,
41,
18,
27,
28,
15,
26,
33,
36,
14,
15,
16,
19,
20,
21,
42,
43,
44,
18,
45,
46,
47,
48,
22,
49,
23,
50,
25,
51,
24,
52,
24,
53,
54,
29,
55,
29,
56,
57,
58,
59,
60,
61,
62,
63,
31,
32,
34,
35,
36,
33,
37,
64,
65,
66,
67,
68,
69,
70,
71,
39,
40,
75,
76,
41,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 14,
bottom 15,
below 16,
parity any,
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 2202, 10, -3 },
{ 11024, 10, -3 },
{ 83589, 10, -4 },
{ 10957, 10, -3 },
{ 126891, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 9024, 10, -3 },
{ 1289, 10, -2 },
{ 10091, 10, -3 },
{ 12024, 10, -3 },
{ 12024, 10, -3 },
{ 12024, 10, -3 },
{ 13024, 10, -3 },
{ 10524, 10, -3 },
{ 9524, 10, -3 },
{ 1289, 10, -2 },
{ 11158, 10, -3 },
{ 11158, 10, -3 },
{ 1289, 10, -2 },
{ 11158, 10, -3 },
{ 12024, 10, -3 },
{ 11158, 10, -3 },
{ 1289, 10, -2 },
{ 8024, 10, -3 },
{ 9524, 10, -3 },
{ 12024, 10, -3 },
{ 10091, 10, -3 },
{ 10957, 10, -3 },
{ 9225, 10, -3 },
{ 9225, 10, -3 },
{ 10091, 10, -3 },
{ 11823, 10, -3 },
{ 10957, 10, -3 },
{ 83589, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 13024, 10, -3 },
{ 13644, 10, -3 },
{ 13024, 10, -3 },
{ 111066, 10, -4 },
{ 104163, 10, -4 },
{ 89414, 10, -4 },
{ 96317, 10, -4 },
{ 13427, 10, -3 },
{ 10621, 10, -3 },
{ 10621, 10, -3 },
{ 13427, 10, -3 },
{ 10621, 10, -3 },
{ 12024, 10, -3 },
{ 10621, 10, -3 },
{ 13427, 10, -3 },
{ 8024, 10, -3 },
{ 7404, 10, -3 },
{ 8024, 10, -3 },
{ 100609, 10, -4 },
{ 9834, 10, -3 },
{ 89871, 10, -4 },
{ 12024, 10, -3 },
{ 98789, 10, -4 },
{ 94804, 10, -4 },
{ 122216, 10, -4 },
{ 114245, 10, -4 },
{ 114939, 10, -4 },
{ 80489, 10, -4 },
{ 7822, 10, -3 },
{ 86689, 10, -4 },
{ 7822, 10, -3 },
{ 10957, 10, -3 },
{ 13226, 10, -3 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 5404, 10, -3 },
{ 0, 10, 0 },
{ 3202, 10, -3 }
},
y {
{ 44485, 10, -4 },
{ 362, 10, -2 },
{ 117769, 10, -4 },
{ 132769, 10, -4 },
{ 112769, 10, -4 },
{ 79485, 10, -4 },
{ 84485, 10, -4 },
{ 94485, 10, -4 },
{ 69485, 10, -4 },
{ 5352, 10, -3 },
{ 512, 10, -2 },
{ 97769, 10, -4 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 462, 10, -2 },
{ 362, 10, -2 },
{ 4486, 10, -3 },
{ 4486, 10, -3 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 512, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 612, 10, -2 },
{ 612, 10, -2 },
{ 5352, 10, -3 },
{ 62181, 10, -4 },
{ 662, 10, -2 },
{ 117769, 10, -4 },
{ 112769, 10, -4 },
{ 112769, 10, -4 },
{ 102769, 10, -4 },
{ 127769, 10, -4 },
{ 117769, 10, -4 },
{ 102769, 10, -4 },
{ 97769, 10, -4 },
{ 79485, 10, -4 },
{ 84485, 10, -4 },
{ 84485, 10, -4 },
{ 79485, 10, -4 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 424, 10, -2 },
{ 46981, 10, -4 },
{ 50966, 10, -4 },
{ 4274, 10, -3 },
{ 38754, 10, -4 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 481, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 643, 10, -2 },
{ 643, 10, -2 },
{ 5972, 10, -3 },
{ 5352, 10, -3 },
{ 4732, 10, -3 },
{ 59081, 10, -4 },
{ 6755, 10, -3 },
{ 65281, 10, -4 },
{ 724, 10, -2 },
{ 133595, 10, -4 },
{ 126693, 10, -4 },
{ 122519, 10, -4 },
{ 122519, 10, -4 },
{ 99669, 10, -4 },
{ 103139, 10, -4 },
{ 94669, 10, -4 },
{ 924, 10, -2 },
{ 114669, 10, -4 },
{ 138969, 10, -4 },
{ 115869, 10, -4 },
{ 74735, 10, -4 },
{ 74735, 10, -4 },
{ 89234, 10, -4 },
{ 89234, 10, -4 },
{ 82585, 10, -4 },
{ 81385, 10, -4 },
{ 44485, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
14,
14,
15,
19,
20,
21,
22,
23,
25,
26,
30,
30,
31,
32
},
aid2 {
15,
26,
33,
36,
16,
19,
20,
21,
22,
23,
25,
24,
24,
29,
29,
31,
32,
36,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 511, 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 11
},
{
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 6
},
{
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 11
},
{
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 '00000371F07B3C000400000000000000000000000000000000003C58
8000000000000001F000001E00000800000C4CE19E063E8E93081600A80334F74C048280203162
2008D8213D6C980A37F2D2B19B87700867C011D8F807F3D0E30E80000000000000000000000000
000000000000000000'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 "4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;N,N-dimethyl-
2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine;succinic acid;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 "4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol;butanedioic
acid;N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine;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 "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;butanedioic
acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine;h
ydrochloride"
},
{
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 "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;butanedioic
acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine;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 "4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;butanedioic
acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-yl-ethoxy)ethanamine;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 "dimethyl-[2-[1-phenyl-1-(2-pyridyl)ethoxy]ethyl]amine;2-me
thyl-4,5-dimethylol-pyridin-3-ol;succinic acid;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/C17H22N2O.C8H11NO3.C4H6O4.ClH/c1-17(20-14-13-19(2
)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;1-5-8(12)7(4-11)6(3-10)2-9-5;5-3(6)1-2-
4(7)8;/h4-12H,13-14H2,1-3H3;2,10-12H,3-4H2,1H3;1-2H2,(H,5,6)(H,7,8);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AAYNMUXDBOPKCP-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "593.2503929"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H40ClN3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "594.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC=C(C(=C1O)CO)CO.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
.C(CC(=O)O)C(=O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC=C(C(=C1O)CO)CO.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
.C(CC(=O)O)C(=O)O.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 { 174, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "593.2503929"
}
},
count {
heavy-atom 41,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}