PC-Compounds ::= {
{
id {
id cid 177990
},
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
},
element {
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
5,
7,
7,
8,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
6,
8,
10,
9,
11,
12,
6,
18,
9,
18,
6,
7,
9,
8,
16,
17,
14,
15,
13,
29,
30,
23,
31,
32,
19,
33,
34,
20,
24,
21,
25,
35,
36,
37,
38,
39,
40,
26,
27,
41,
42,
22,
43,
22,
44,
28,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
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
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 5855, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 68335, 10, -4 },
{ 51871, 10, -4 },
{ 5855, 10, -3 },
{ 71279, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71441, 10, -4 },
{ 54978, 10, -4 },
{ 64763, 10, -4 },
{ 45981, 10, -4 },
{ 75013, 10, -4 },
{ 42086, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 6787, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 64443, 10, -4 },
{ 60476, 10, -4 },
{ 52656, 10, -4 },
{ 71279, 10, -4 },
{ 77479, 10, -4 },
{ 71279, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 77508, 10, -4 },
{ 50837, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 79628, 10, -4 },
{ 79154, 10, -4 },
{ 70398, 10, -4 },
{ 43365, 10, -4 },
{ 36019, 10, -4 },
{ 40808, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 61976, 10, -4 },
{ 69796, 10, -4 },
{ 73763, 10, -4 }
},
y {
{ -10013, 10, -4 },
{ 18034, 10, -4 },
{ -11966, 10, -4 },
{ 3034, 10, -4 },
{ 3034, 10, -4 },
{ -6966, 10, -4 },
{ 6081, 10, -4 },
{ -1966, 10, -4 },
{ 8034, 10, -4 },
{ -19518, 10, -4 },
{ 23034, 10, -4 },
{ 23034, 10, -4 },
{ 33034, 10, -4 },
{ -21581, 10, -4 },
{ -26962, 10, -4 },
{ 15587, 10, -4 },
{ -1966, 10, -4 },
{ -6966, 10, -4 },
{ 38034, 10, -4 },
{ -31086, 10, -4 },
{ -36467, 10, -4 },
{ -38529, 10, -4 },
{ 33034, 10, -4 },
{ -14138, 10, -4 },
{ -24899, 10, -4 },
{ -11966, 10, -4 },
{ 48034, 10, -4 },
{ -48034, 10, -4 },
{ 24111, 10, -4 },
{ 17208, 10, -4 },
{ 17208, 10, -4 },
{ 24111, 10, -4 },
{ 31957, 10, -4 },
{ 3886, 10, -3 },
{ 1366, 10, -3 },
{ 2148, 10, -3 },
{ 17513, 10, -4 },
{ -8166, 10, -4 },
{ -1966, 10, -4 },
{ 4234, 10, -4 },
{ 39111, 10, -4 },
{ 32208, 10, -4 },
{ -32364, 10, -4 },
{ -41081, 10, -4 },
{ 33034, 10, -4 },
{ 39234, 10, -4 },
{ 33034, 10, -4 },
{ -18278, 10, -4 },
{ -9523, 10, -4 },
{ -9997, 10, -4 },
{ -18833, 10, -4 },
{ -23621, 10, -4 },
{ -30966, 10, -4 },
{ -6597, 10, -4 },
{ -15066, 10, -4 },
{ -17335, 10, -4 },
{ 48034, 10, -4 },
{ 54234, 10, -4 },
{ 48034, 10, -4 },
{ -4996, 10, -3 },
{ -53927, 10, -4 },
{ -46108, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
4,
5,
5,
5,
7,
10,
10,
14,
15,
20,
21
},
aid2 {
6,
8,
6,
18,
9,
18,
6,
7,
9,
8,
14,
15,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 485, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371F07B80000000000000000000000000000001600000003C40
0000000000005801FC00001C00000000000C08C11F0433F0DF0C1000A003266264008280292100
A0019820384498882862C0D9D1842408688002C8C8271080400E88000200000200001000040000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)p
yrrolo[2,3-d]pyrimidin-4-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-
4-pyrrolo[2,3-d]pyrimidinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-tri
methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)p
yrrolo[2,3-d]pyrimidin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)p
yrrolo[2,3-d]pyrimidin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl-ethyl-(7-mesityl-2,5,6-trimethyl-pyrrolo[2,3-d]pyrim
idin-4-yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24
(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IXPROWGEHNVJOY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 66, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.27834710"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H34N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN(CC)C1=NC(=NC2=C1C(=C(N2C3=C(C=C(C=C3C)C)C)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN(CC)C1=NC(=NC2=C1C(=C(N2C3=C(C=C(C=C3C)C)C)C)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 34, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.27834710"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}