PC-Compounds ::= {
{
id {
id cid 69955910
},
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
},
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,
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,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
20,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
10,
14,
13,
17,
14,
22,
32,
9,
11,
12,
16,
19,
47,
19,
28,
21,
28,
10,
33,
34,
15,
35,
13,
36,
37,
14,
38,
39,
40,
41,
42,
43,
44,
23,
25,
45,
20,
22,
19,
20,
21,
46,
24,
24,
26,
27,
48,
49,
50,
51,
29,
52,
30,
53,
54,
31,
55,
31,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 9,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 23,
bottom 25,
below 45,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80785, 10, -4 },
{ 89962, 10, -4 },
{ 80901, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 89387, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80901, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89271, 10, -4 },
{ 63301, 10, -4 },
{ 98105, 10, -4 },
{ 97873, 10, -4 },
{ 80554, 10, -4 },
{ 89962, 10, -4 },
{ 97758, 10, -4 },
{ 80438, 10, -4 },
{ 8904, 10, -3 },
{ 45981, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 45981, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 83982, 10, -4 },
{ 63301, 10, -4 },
{ 7538, 10, -3 },
{ 63301, 10, -4 },
{ 101142, 10, -4 },
{ 10351, 10, -3 },
{ 95067, 10, -4 },
{ 103278, 10, -4 },
{ 75221, 10, -4 },
{ 95319, 10, -4 },
{ 103091, 10, -4 },
{ 75034, 10, -4 },
{ 88969, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 }
},
y {
{ -37278, 10, -4 },
{ 7722, 10, -4 },
{ -37278, 10, -4 },
{ 27722, 10, -4 },
{ -17278, 10, -4 },
{ -2624, 10, -4 },
{ 12514, 10, -4 },
{ 28068, 10, -4 },
{ -22278, 10, -4 },
{ -32278, 10, -4 },
{ -7278, 10, -4 },
{ -22278, 10, -4 },
{ -2278, 10, -4 },
{ -32278, 10, -4 },
{ -37278, 10, -4 },
{ -7724, 10, -4 },
{ 12722, 10, -4 },
{ 12722, 10, -4 },
{ 7375, 10, -4 },
{ 7722, 10, -4 },
{ 22722, 10, -4 },
{ 22722, 10, -4 },
{ -17723, 10, -4 },
{ 27722, 10, -4 },
{ -2824, 10, -4 },
{ -22823, 10, -4 },
{ -22623, 10, -4 },
{ 2293, 10, -3 },
{ -32822, 10, -4 },
{ -32622, 10, -4 },
{ -37722, 10, -4 },
{ 37722, 10, -4 },
{ -23355, 10, -4 },
{ -16452, 10, -4 },
{ -38478, 10, -4 },
{ -1452, 10, -4 },
{ -8355, 10, -4 },
{ -16452, 10, -4 },
{ -23355, 10, -4 },
{ -8104, 10, -4 },
{ -1202, 10, -4 },
{ -42648, 10, -4 },
{ -40378, 10, -4 },
{ -31909, 10, -4 },
{ -10762, 10, -4 },
{ 1522, 10, -4 },
{ -5662, 10, -4 },
{ 33922, 10, -4 },
{ -8229, 10, -4 },
{ 213, 10, -4 },
{ 258, 10, -3 },
{ -19785, 10, -4 },
{ -19461, 10, -4 },
{ 26051, 10, -4 },
{ -35984, 10, -4 },
{ -3566, 10, -3 },
{ -43922, 10, -4 },
{ 37722, 10, -4 },
{ 43922, 10, -4 },
{ 37722, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
16,
17,
17,
18,
18,
18,
21,
22,
23,
23,
26,
27,
29,
30
},
aid2 {
19,
28,
21,
28,
15,
6,
20,
22,
19,
20,
21,
24,
24,
26,
27,
29,
30,
31,
31
}
}
}
}
}
},
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 { 603, 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 8
},
{
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 8
},
{
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 '00000371E07BB8000000000000000000000000000000000000003C78
81000000000000B1F400001E00100000000C3CE19E0637FEF7C81400A80326F36C008288293122
A009D8A0BEEC988F2EA2C4F9FB873C2AEED01BDAE827B0D0930E20400102000240004080020400
048000000000000000'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 "(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazol
in-6-yl]oxyethyl]-6-methyl-morpholin-2-one"
},
{
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 "(6R)-4-[2-[[7-methoxy-4-[[(1R)-1-phenylethyl]amino]-6-quin
azolinyl]oxy]ethyl]-6-methyl-2-morpholinone"
},
{
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 "(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]
amino]quinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one"
},
{
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 "(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazol
in-6-yl]oxyethyl]-6-methylmorpholin-2-one"
},
{
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 "(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazol
in-6-yl]oxyethyl]-6-methyl-morpholin-2-one"
},
{
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 "(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazol
in-6-yl]oxyethyl]-6-methyl-morpholin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H28N4O4/c1-16-13-28(14-23(29)32-16)9-10-31-22-
11-19-20(12-21(22)30-3)25-15-26-24(19)27-17(2)18-7-5-4-6-8-18/h4-8,11-12,15-17
H,9-10,13-14H2,1-3H3,(H,25,26,27)/t16-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PXDBSNNJZMFALW-IAGOWNOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "436.21105539"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CC(=O)O1)CCOC2=C(C=C3C(=C2)C(=NC=N3)NC(C)C4=CC=CC=C4
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CN(CC(=O)O1)CCOC2=C(C=C3C(=C2)C(=NC=N3)N[C@H](C)C4
=CC=CC=C4)OC"
},
{
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 { 858, 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 "436.21105539"
}
},
count {
heavy-atom 32,
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
}
}
}