PC-Compounds ::= {
{
id {
id cid 69707850
},
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,
64,
65,
66,
67,
68,
69,
70,
71
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
30,
31,
31,
31
},
aid2 {
29,
31,
9,
10,
12,
13,
19,
20,
19,
27,
24,
27,
7,
8,
11,
32,
9,
14,
33,
10,
34,
35,
36,
37,
38,
39,
13,
40,
41,
15,
42,
43,
44,
45,
17,
46,
16,
47,
48,
18,
49,
50,
51,
52,
21,
53,
54,
23,
55,
56,
57,
22,
58,
59,
25,
60,
61,
24,
26,
28,
62,
63,
64,
29,
65,
66,
30,
67,
30,
68,
69,
70,
71
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 14,
bottom 9,
below 33,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 107282, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 124602, 10, -4 },
{ 124602, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 133263, 10, -4 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 75932, 10, -4 },
{ 84592, 10, -4 },
{ 75195, 10, -4 },
{ 79181, 10, -4 },
{ 104728, 10, -4 },
{ 100742, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 113388, 10, -4 },
{ 109403, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 84592, 10, -4 },
{ 101176, 10, -4 },
{ 105161, 10, -4 },
{ 122048, 10, -4 },
{ 118063, 10, -4 },
{ 103991, 10, -4 },
{ 98622, 10, -4 },
{ 109836, 10, -4 },
{ 113822, 10, -4 },
{ 5222, 10, -3 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 130708, 10, -4 },
{ 126723, 10, -4 },
{ 118497, 10, -4 },
{ 122482, 10, -4 },
{ 130163, 10, -4 },
{ 138632, 10, -4 },
{ 136363, 10, -4 },
{ 46453, 10, -4 },
{ 7801, 10, -3 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ 34585, 10, -4 },
{ -5173, 10, -4 },
{ 24827, 10, -4 },
{ 39827, 10, -4 },
{ 54827, 10, -4 },
{ 4827, 10, -4 },
{ 9827, 10, -4 },
{ -5173, 10, -4 },
{ 4827, 10, -4 },
{ -10173, 10, -4 },
{ 9827, 10, -4 },
{ -10173, 10, -4 },
{ 19827, 10, -4 },
{ 19827, 10, -4 },
{ -20173, 10, -4 },
{ -25173, 10, -4 },
{ 24827, 10, -4 },
{ -35173, 10, -4 },
{ 34827, 10, -4 },
{ 19827, 10, -4 },
{ -40173, 10, -4 },
{ -50173, 10, -4 },
{ 39827, 10, -4 },
{ 49827, 10, -4 },
{ -55173, 10, -4 },
{ 3448, 10, -3 },
{ 49827, 10, -4 },
{ 55173, 10, -4 },
{ 39618, 10, -4 },
{ 50035, 10, -4 },
{ 39552, 10, -4 },
{ 1727, 10, -4 },
{ 12927, 10, -4 },
{ -4097, 10, -4 },
{ -10999, 10, -4 },
{ 375, 10, -3 },
{ 10653, 10, -4 },
{ -14923, 10, -4 },
{ -14923, 10, -4 },
{ 10903, 10, -4 },
{ 4001, 10, -4 },
{ -1125, 10, -3 },
{ -4347, 10, -4 },
{ 1875, 10, -3 },
{ 25653, 10, -4 },
{ 22927, 10, -4 },
{ -19097, 10, -4 },
{ -25999, 10, -4 },
{ -2625, 10, -3 },
{ -19347, 10, -4 },
{ 21727, 10, -4 },
{ 31027, 10, -4 },
{ -34097, 10, -4 },
{ -40999, 10, -4 },
{ 25196, 10, -4 },
{ 16727, 10, -4 },
{ 14457, 10, -4 },
{ -4125, 10, -3 },
{ -34347, 10, -4 },
{ -49097, 10, -4 },
{ -55999, 10, -4 },
{ -60543, 10, -4 },
{ -58273, 10, -4 },
{ -49804, 10, -4 },
{ 2828, 10, -3 },
{ 52927, 10, -4 },
{ 61373, 10, -4 },
{ 53156, 10, -4 },
{ 44933, 10, -4 },
{ 42631, 10, -4 },
{ 3417, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
7,
19,
23,
23,
24,
26,
28,
29
},
aid2 {
19,
27,
24,
27,
11,
14,
23,
24,
26,
28,
29,
30,
30
}
}
}
}
}
},
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 { 516, 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 5
},
{
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 0
},
{
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 12
},
{
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 '00000371F07BA0000000000000000000000000000000000000003C58
80000000000000B1F000001E00000000000D0CC19E0637F6F7081400A003266364008288293122
A009D8203E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E80400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[(3R,4S)-1-heptyl-3-vinyl-4-piperidyl]ethyl]-6-methox
y-N-methyl-quinazolin-4-amine"
},
{
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 "N-[2-[(3R,4S)-3-ethenyl-1-heptyl-4-piperidinyl]ethyl]-6-me
thoxy-N-methyl-4-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[(3R,4S)-3-ethenyl-1-heptylpiper
idin-4-yl]ethyl]-6-methoxy-N-methylquinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-me
thoxy-N-methylquinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[(3R,4S)-3-ethenyl-1-heptyl-piperidin-4-yl]ethyl]-6-m
ethoxy-N-methyl-quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(3R,4S)-1-heptyl-3-vinyl-4-piperidyl]ethyl-(6-methoxyqu
inazolin-4-yl)-methyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H40N4O/c1-5-7-8-9-10-15-30-17-14-22(21(6-2)19-
30)13-16-29(3)26-24-18-23(31-4)11-12-25(24)27-20-28-26/h6,11-12,18,20-22H,2,5,
7-10,13-17,19H2,1,3-4H3/t21-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QJXFBKGGTLVQIU-FCHUYYIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 65, 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 "424.32021191"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H40N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCN1CCC(C(C1)C=C)CCN(C)C2=NC=NC3=C2C=C(C=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCN1CC[C@H]([C@H](C1)C=C)CCN(C)C2=NC=NC3=C2C=C(C=C3)OC"
},
{
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 { 415, 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 "424.32021191"
}
},
count {
heavy-atom 31,
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
}
}
}