PC-Compounds ::= {
{
id {
id cid 10660
},
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 {
cl,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
32,
33
},
aid2 {
31,
10,
13,
21,
22,
14,
24,
25,
15,
22,
23,
21,
22,
30,
16,
31,
43,
15,
31,
11,
12,
34,
17,
19,
18,
20,
14,
35,
36,
37,
38,
16,
21,
26,
39,
27,
40,
28,
41,
29,
42,
44,
45,
46,
47,
48,
49,
50,
51,
52,
32,
53,
33,
54,
32,
55,
33,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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 {
{ 59674, 10, -4 },
{ 2269, 10, -3 },
{ 25716, 10, -4 },
{ 8395, 10, -4 },
{ 1403, 10, -3 },
{ 25716, 10, -4 },
{ 17056, 10, -4 },
{ 43838, 10, -4 },
{ 43838, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 34376, 10, -4 },
{ 34376, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 25716, 10, -4 },
{ 17056, 10, -4 },
{ 25716, 10, -4 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 8395, 10, -4 },
{ 49674, 10, -4 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 28796, 10, -4 },
{ 2481, 10, -3 },
{ 7924, 10, -4 },
{ 11909, 10, -4 },
{ 4538, 10, -3 },
{ 48671, 10, -4 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 45764, 10, -4 },
{ 19516, 10, -4 },
{ 25716, 10, -4 },
{ 31916, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 2579, 10, -3 },
{ 28059, 10, -4 },
{ 1959, 10, -3 },
{ 4538, 10, -3 },
{ 627, 10, -2 },
{ 1732, 10, -3 },
{ 48671, 10, -4 },
{ 11495, 10, -4 },
{ 3026, 10, -4 },
{ 5295, 10, -4 },
{ 3135, 10, -3 },
{ 627, 10, -2 }
},
y {
{ 262, 10, -2 },
{ 107386, 10, -4 },
{ 462, 10, -2 },
{ 162, 10, -2 },
{ 132386, 10, -4 },
{ 162, 10, -2 },
{ 312, 10, -2 },
{ 34247, 10, -4 },
{ 18153, 10, -4 },
{ 102386, 10, -4 },
{ 92386, 10, -4 },
{ 107386, 10, -4 },
{ 117386, 10, -4 },
{ 122386, 10, -4 },
{ 212, 10, -2 },
{ 312, 10, -2 },
{ 87386, 10, -4 },
{ 102386, 10, -4 },
{ 87386, 10, -4 },
{ 117386, 10, -4 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 137386, 10, -4 },
{ 137386, 10, -4 },
{ 77386, 10, -4 },
{ 107386, 10, -4 },
{ 77386, 10, -4 },
{ 122386, 10, -4 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 72386, 10, -4 },
{ 117386, 10, -4 },
{ 108586, 10, -4 },
{ 11631, 10, -3 },
{ 123213, 10, -4 },
{ 123463, 10, -4 },
{ 11656, 10, -3 },
{ 90486, 10, -4 },
{ 96186, 10, -4 },
{ 90486, 10, -4 },
{ 120486, 10, -4 },
{ 4014, 10, -3 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 142756, 10, -4 },
{ 140486, 10, -4 },
{ 132017, 10, -4 },
{ 132017, 10, -4 },
{ 140486, 10, -4 },
{ 142756, 10, -4 },
{ 74286, 10, -4 },
{ 104286, 10, -4 },
{ 74286, 10, -4 },
{ 128586, 10, -4 },
{ 41569, 10, -4 },
{ 393, 10, -2 },
{ 30831, 10, -4 },
{ 66186, 10, -4 },
{ 120486, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
11,
11,
12,
12,
15,
16,
17,
18,
19,
20,
26,
27,
28,
29
},
aid2 {
15,
22,
21,
22,
16,
31,
15,
31,
17,
19,
18,
20,
16,
21,
26,
27,
28,
29,
32,
33,
32,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 509, 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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB0000400000000000000000000000001600000003C60
8000000000005801D000001E02100000000C1CE19E0633B097C99400A8032772740082802DA710
A0099901A85CC88A6E2AC079389730882CC72358A86780C0E00E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-benzhydryloxy-N,N-dimethyl-ethanamine;8-chloro-1,3-dimet
hyl-7H-purine-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-chloro-1,3-dimethyl-7H-purine-2,6-dione;2-(diphenylmethy
l)oxy-N,N-dimethylethanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-benzhydryloxy-N,N-dimethylethanamine;8-chl
oro-1,3-dimethyl-7H-purine-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimeth
yl-7H-purine-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-chloranyl-1,3-dimethyl-7H-purine-2,6-dione;2-(diphenylme
thyl)oxy-N,N-dimethyl-ethanamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-benzhydryloxyethyl(dimethyl)amine;8-chloro-1,3-dimethyl-
7H-purine-2,6-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-
6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-1
4H2,1-2H3;1-2H3,(H,9,10)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NFLLKCVHYJRNRH-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "469.1880675"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H28ClN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "470.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=C
C=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=C
C=CC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 818, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "469.1880675"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}