PC-Compounds ::= {
{
id {
id cid 70766949
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
19,
20,
20,
21,
21,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
9,
35,
10,
39,
22,
24,
23,
25,
12,
13,
16,
16,
17,
16,
18,
18,
42,
43,
10,
11,
14,
12,
26,
13,
27,
28,
29,
30,
31,
32,
15,
33,
34,
36,
37,
38,
19,
20,
19,
21,
22,
40,
23,
41,
23,
44,
45,
46,
47,
48,
49
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 11,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 12,
below 26,
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
},
conformers {
{
x {
{ 99942, 10, -4 },
{ 98602, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 72622, 10, -4 },
{ 94942, 10, -4 },
{ 89942, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 20038, 10, -4 },
{ 89942, 10, -4 },
{ 85267, 10, -4 },
{ 77297, 10, -4 },
{ 77297, 10, -4 },
{ 85267, 10, -4 },
{ 70501, 10, -4 },
{ 66516, 10, -4 },
{ 99692, 10, -4 },
{ 99692, 10, -4 },
{ 103042, 10, -4 },
{ 95312, 10, -4 },
{ 86842, 10, -4 },
{ 84573, 10, -4 },
{ 98602, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 60671, 10, -4 },
{ 49932, 10, -4 },
{ 26238, 10, -4 },
{ 20062, 10, -4 },
{ 13839, 10, -4 },
{ 13839, 10, -4 },
{ 20062, 10, -4 },
{ 26238, 10, -4 }
},
y {
{ 1289, 10, -3 },
{ -211, 10, -3 },
{ 3131, 10, -4 },
{ -17352, 10, -4 },
{ 289, 10, -3 },
{ 289, 10, -3 },
{ -1211, 10, -3 },
{ -2711, 10, -3 },
{ 1289, 10, -3 },
{ 289, 10, -3 },
{ 1789, 10, -3 },
{ -211, 10, -3 },
{ 1289, 10, -3 },
{ 2155, 10, -3 },
{ 3021, 10, -3 },
{ -211, 10, -3 },
{ -211, 10, -3 },
{ -1711, 10, -3 },
{ -1211, 10, -3 },
{ 3236, 10, -4 },
{ -17457, 10, -4 },
{ -1902, 10, -4 },
{ -12318, 10, -4 },
{ 13131, 10, -4 },
{ -27352, 10, -4 },
{ -331, 10, -3 },
{ 22639, 10, -4 },
{ 22639, 10, -4 },
{ -686, 10, -3 },
{ -686, 10, -3 },
{ 18716, 10, -4 },
{ 11813, 10, -4 },
{ 17565, 10, -4 },
{ 25535, 10, -4 },
{ 18259, 10, -4 },
{ 3331, 10, -3 },
{ 3558, 10, -3 },
{ 2711, 10, -3 },
{ -831, 10, -3 },
{ 9436, 10, -4 },
{ -23656, 10, -4 },
{ -3021, 10, -3 },
{ -3021, 10, -3 },
{ 13107, 10, -4 },
{ 19331, 10, -4 },
{ 13155, 10, -4 },
{ -27376, 10, -4 },
{ -33552, 10, -4 },
{ -27328, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
17,
17,
18,
19,
20,
21,
22
},
aid2 {
16,
17,
16,
18,
1,
2,
19,
20,
19,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 456, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB8000000000000000000000000000000000000003C58
80000000000000B1F000001E00100800000C5CE19E0633F6F7481600A003266264008288292122
A00198203EEC988F3EA2C4F8DB84742A6EC01BDBE827B0D0130E20400102000240004080020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R)-1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-ethyl-
piperidine-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R)-1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-ethylpi
peridine-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2
-yl)-4-ethylpiperidine-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-ethylpi
peridine-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R)-1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-4-ethyl
-piperidine-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R)-1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-ethyl-
piperidine-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H24N4O4/c1-4-17(23)5-6-21(9-14(17)22)16-19-11-
8-13(25-3)12(24-2)7-10(11)15(18)20-16/h7-8,14,22-23H,4-6,9H2,1-3H3,(H2,18,19,2
0)/t14-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WXDLSKFVWNLRNQ-RHSMWYFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 12, 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 "348.17975526"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H24N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1(CCN(CC1O)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@]1(CCN(C[C@H]1O)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 114, 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 "348.17975526"
}
},
count {
heavy-atom 25,
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 1,
tautomers -1
}
}
}