PC-Compounds ::= {
{
id {
id cid 70446943
},
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 {
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
22,
22,
23,
24,
24,
25,
26,
26,
27,
29,
29,
29,
30,
30,
30
},
aid2 {
21,
27,
29,
28,
30,
13,
14,
18,
15,
21,
49,
16,
20,
52,
18,
25,
23,
25,
10,
11,
12,
31,
13,
32,
33,
14,
34,
35,
15,
36,
37,
38,
39,
40,
41,
42,
43,
17,
21,
44,
19,
45,
46,
22,
20,
47,
48,
50,
51,
23,
24,
26,
27,
53,
54,
28,
55,
28,
56,
57,
58,
59,
60,
61
},
order {
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 6,
top 21,
bottom 17,
below 44,
parity counterclockwise,
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
},
conformers {
{
x {
{ 88924, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63465, 10, -4 },
{ 71604, 10, -4 },
{ 88112, 10, -4 },
{ 72641, 10, -4 },
{ 6358, 10, -3 },
{ 63233, 10, -4 },
{ 54632, 10, -4 },
{ 71951, 10, -4 },
{ 63118, 10, -4 },
{ 54747, 10, -4 },
{ 72067, 10, -4 },
{ 7172, 10, -3 },
{ 8009, 10, -3 },
{ 71933, 10, -4 },
{ 6358, 10, -3 },
{ 74913, 10, -4 },
{ 84912, 10, -4 },
{ 80206, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 72641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 68567, 10, -4 },
{ 48539, 10, -4 },
{ 52444, 10, -4 },
{ 74004, 10, -4 },
{ 78069, 10, -4 },
{ 57025, 10, -4 },
{ 6093, 10, -3 },
{ 52694, 10, -4 },
{ 4863, 10, -3 },
{ 7816, 10, -3 },
{ 74254, 10, -4 },
{ 77813, 10, -4 },
{ 73908, 10, -4 },
{ 85647, 10, -4 },
{ 68895, 10, -4 },
{ 6624, 10, -3 },
{ 68834, 10, -4 },
{ 7549, 10, -3 },
{ 66199, 10, -4 },
{ 84193, 10, -4 },
{ 90961, 10, -4 },
{ 9403, 10, -3 },
{ 45981, 10, -4 },
{ 77998, 10, -4 },
{ 45981, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ -2765, 10, -3 },
{ 27994, 10, -4 },
{ 47994, 10, -4 },
{ 17648, 10, -4 },
{ -27449, 10, -4 },
{ -4852, 10, -3 },
{ 32786, 10, -4 },
{ 4834, 10, -3 },
{ -2351, 10, -4 },
{ 2749, 10, -4 },
{ 2549, 10, -4 },
{ -1235, 10, -3 },
{ 12748, 10, -4 },
{ 12548, 10, -4 },
{ -1745, 10, -3 },
{ -42548, 10, -4 },
{ -48332, 10, -4 },
{ 27647, 10, -4 },
{ -57878, 10, -4 },
{ -57994, 10, -4 },
{ -32549, 10, -4 },
{ 32994, 10, -4 },
{ 42994, 10, -4 },
{ 27994, 10, -4 },
{ 43202, 10, -4 },
{ 47994, 10, -4 },
{ 32994, 10, -4 },
{ 42994, 10, -4 },
{ 32994, 10, -4 },
{ 57994, 10, -4 },
{ -5513, 10, -4 },
{ 3896, 10, -4 },
{ -3052, 10, -4 },
{ -3302, 10, -4 },
{ 3555, 10, -4 },
{ -11203, 10, -4 },
{ -18151, 10, -4 },
{ 18598, 10, -4 },
{ 11742, 10, -4 },
{ 11401, 10, -4 },
{ 18349, 10, -4 },
{ -18597, 10, -4 },
{ -11649, 10, -4 },
{ -39798, 10, -4 },
{ -42928, 10, -4 },
{ -50788, 10, -4 },
{ -59097, 10, -4 },
{ -64051, 10, -4 },
{ -30487, 10, -4 },
{ -64152, 10, -4 },
{ -59353, 10, -4 },
{ -46672, 10, -4 },
{ 21794, 10, -4 },
{ 46322, 10, -4 },
{ 54194, 10, -4 },
{ 38363, 10, -4 },
{ 36094, 10, -4 },
{ 27624, 10, -4 },
{ 57994, 10, -4 },
{ 64194, 10, -4 },
{ 57994, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
16,
18,
22,
22,
23,
24,
26,
27
},
aid2 {
18,
25,
23,
25,
21,
22,
23,
24,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 557, 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 7
},
{
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 2
},
{
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 7
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C58
80000000000000B1F000001E00100000000D2CC19E0637F6F7C81400A803277374008288293122
A001D8A1BEEC988D6EB2C4F8FB94342A6ED61BCAE827B8D1130E20400102000240004080020400
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 "(2R)-N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]et
hyl]pyrrolidine-2-carboxamide"
},
{
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 "(2R)-N-[2-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]
ethyl]-2-pyrrolidinecarboxamide"
},
{
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 "(2R)-N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)p
iperidin-4-yl]ethyl]pyrrolidine-2-carboxamide"
},
{
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 "(2R)-N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]
ethyl]pyrrolidine-2-carboxamide"
},
{
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 "(2R)-N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]
ethyl]pyrrolidine-2-carboxamide"
},
{
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 "(2R)-N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]et
hyl]pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H31N5O3/c1-29-19-12-16-18(13-20(19)30-2)25-14-
26-21(16)27-10-6-15(7-11-27)5-9-24-22(28)17-4-3-8-23-17/h12-15,17,23H,3-11H2,1
-2H3,(H,24,28)/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XUYGFGOMTSRSGS-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "413.24268987"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H31N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)CCNC(=O)C4CCCN4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)CCNC(=O)[C@H]4CCCN4)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 { 886, 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 "413.24268987"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}