PC-Compounds ::= {
{
id {
id cid 69953702
},
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
},
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,
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
}
},
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,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
10,
14,
16,
17,
14,
23,
33,
9,
11,
12,
18,
21,
50,
21,
29,
22,
29,
10,
34,
35,
15,
36,
13,
37,
38,
14,
39,
40,
16,
41,
42,
43,
44,
45,
46,
47,
20,
23,
24,
26,
48,
20,
21,
22,
49,
25,
25,
27,
28,
51,
52,
53,
54,
30,
55,
31,
56,
57,
32,
58,
32,
59,
60,
61,
62,
63
},
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,
single,
single,
double,
single,
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 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 24,
bottom 26,
below 48,
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,
61,
62,
63
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 98106, 10, -4 },
{ 107282, 10, -4 },
{ 98222, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 106708, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 98222, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 106592, 10, -4 },
{ 80622, 10, -4 },
{ 115425, 10, -4 },
{ 115194, 10, -4 },
{ 97875, 10, -4 },
{ 107282, 10, -4 },
{ 115078, 10, -4 },
{ 97759, 10, -4 },
{ 106361, 10, -4 },
{ 63301, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 31951, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 101303, 10, -4 },
{ 80622, 10, -4 },
{ 92701, 10, -4 },
{ 80622, 10, -4 },
{ 118463, 10, -4 },
{ 12083, 10, -3 },
{ 112387, 10, -4 },
{ 120599, 10, -4 },
{ 92541, 10, -4 },
{ 112639, 10, -4 },
{ 120411, 10, -4 },
{ 92354, 10, -4 },
{ 106289, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 }
},
y {
{ -275, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ 2154, 10, -4 },
{ 17292, 10, -4 },
{ 32847, 10, -4 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -425, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -2946, 10, -4 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 12153, 10, -4 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -12945, 10, -4 },
{ 325, 10, -2 },
{ 1954, 10, -4 },
{ -18045, 10, -4 },
{ -17845, 10, -4 },
{ 27708, 10, -4 },
{ -28044, 10, -4 },
{ -27844, 10, -4 },
{ -32944, 10, -4 },
{ 425, 10, -2 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -356, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ -5983, 10, -4 },
{ 63, 10, -2 },
{ -884, 10, -4 },
{ 387, 10, -2 },
{ -3451, 10, -4 },
{ 4991, 10, -4 },
{ 7359, 10, -4 },
{ -15007, 10, -4 },
{ -14683, 10, -4 },
{ 30829, 10, -4 },
{ -31206, 10, -4 },
{ -30882, 10, -4 },
{ -39143, 10, -4 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
17,
17,
18,
19,
19,
19,
22,
23,
24,
24,
27,
28,
30,
31
},
aid2 {
21,
29,
22,
29,
15,
20,
23,
6,
20,
21,
22,
25,
25,
27,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 { 617, 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 9
},
{
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-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazol
in-6-yl]oxypropyl]-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-[3-[[7-methoxy-4-[[(1R)-1-phenylethyl]amino]-6-quin
azolinyl]oxy]propyl]-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-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]
amino]quinazolin-6-yl]oxypropyl]-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-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazol
in-6-yl]oxypropyl]-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-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazol
in-6-yl]oxypropyl]-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-[3-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazol
in-6-yl]oxypropyl]-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/C25H30N4O4/c1-17-14-29(15-24(30)33-17)10-7-11-32-
23-12-20-21(13-22(23)31-3)26-16-27-25(20)28-18(2)19-8-5-4-6-9-19/h4-6,8-9,12-1
3,16-18H,7,10-11,14-15H2,1-3H3,(H,26,27,28)/t17-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HBQDVCAYRXMBGM-QZTJIDSGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "450.22670545"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H30N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.5"
},
{
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)CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC(C)C4=CC=CC=C
4)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)CCCOC2=C(C=C3C(=C2)C(=NC=N3)N[C@H](C)C
4=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 "450.22670545"
}
},
count {
heavy-atom 33,
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
}
}
}