PC-Compounds ::= {
{
id {
id cid 16722836
},
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,
72,
73
},
element {
s,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
33,
34,
34,
36,
37,
37,
37
},
aid2 {
3,
4,
6,
21,
16,
22,
11,
12,
15,
17,
50,
25,
33,
68,
30,
35,
69,
33,
35,
35,
36,
13,
38,
39,
14,
40,
41,
14,
42,
43,
44,
45,
16,
46,
47,
48,
49,
18,
19,
20,
51,
52,
53,
54,
55,
56,
57,
58,
59,
23,
24,
26,
27,
25,
60,
28,
61,
29,
31,
62,
32,
63,
29,
64,
65,
31,
32,
66,
67,
34,
36,
37,
70,
71,
72,
73
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 3866, 10, -3 },
{ 125263, 10, -4 },
{ 4366, 10, -3 },
{ 3366, 10, -3 },
{ 151244, 10, -4 },
{ 3, 10, 0 },
{ 55981, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 152289, 10, -4 },
{ 160379, 10, -4 },
{ 16207, 10, -3 },
{ 16707, 10, -3 },
{ 142583, 10, -4 },
{ 133923, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 4732, 10, -3 },
{ 116603, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 107942, 10, -4 },
{ 116603, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 99282, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 146089, 10, -4 },
{ 151641, 10, -4 },
{ 165395, 10, -4 },
{ 157279, 10, -4 },
{ 160154, 10, -4 },
{ 167734, 10, -4 },
{ 172086, 10, -4 },
{ 171219, 10, -4 },
{ 146569, 10, -4 },
{ 138598, 10, -4 },
{ 129938, 10, -4 },
{ 137908, 10, -4 },
{ 24631, 10, -4 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 41951, 10, -4 },
{ 55981, 10, -4 },
{ 107942, 10, -4 },
{ 121972, 10, -4 },
{ 7001, 10, -3 },
{ 7001, 10, -3 },
{ 93913, 10, -4 },
{ 107942, 10, -4 },
{ 50611, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 }
},
y {
{ -125, 10, -2 },
{ 375, 10, -2 },
{ -2116, 10, -3 },
{ -384, 10, -3 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 22555, 10, -4 },
{ 36567, 10, -4 },
{ 20476, 10, -4 },
{ 29136, 10, -4 },
{ 375, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -75, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 22555, 10, -4 },
{ 16389, 10, -4 },
{ 40212, 10, -4 },
{ 41937, 10, -4 },
{ 14579, 10, -4 },
{ 17954, 10, -4 },
{ 25492, 10, -4 },
{ 33743, 10, -4 },
{ 4225, 10, -3 },
{ 4225, 10, -3 },
{ 2775, 10, -3 },
{ 2775, 10, -3 },
{ -144, 10, -2 },
{ -375, 10, -2 },
{ -437, 10, -2 },
{ -375, 10, -2 },
{ -213, 10, -2 },
{ -275, 10, -2 },
{ -337, 10, -2 },
{ -337, 10, -2 },
{ -275, 10, -2 },
{ -213, 10, -2 },
{ 56, 10, -2 },
{ -187, 10, -2 },
{ 437, 10, -2 },
{ 194, 10, -2 },
{ -106, 10, -2 },
{ 56, 10, -2 },
{ 356, 10, -2 },
{ 113, 10, -2 },
{ 206, 10, -2 },
{ 113, 10, -2 },
{ 437, 10, -2 },
{ 42869, 10, -4 },
{ 406, 10, -2 },
{ 32131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
30,
30,
33,
34
},
aid2 {
33,
35,
35,
36,
23,
24,
26,
27,
25,
28,
29,
31,
32,
29,
31,
32,
34,
36
}
}
}
}
}
},
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 { 787, 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 9
},
{
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 3
},
{
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 11
},
{
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 '00000371F07BB0004000000000000000000000000001600000003C60
8000000000000001D000001E04104000000C8CE1DA063FF797C81402A00236676470C288393122
A009D8382E6C988E2EE2C4F9DB873C2CECD013D8E827B040000000400000200000000080000040
000000000000000000'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-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)an
ilino]pyrimidin-4-yl]amino]benzenesulfonamide"
},
{
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-tert-butyl-3-[[5-methyl-2-[4-[2-(1-pyrrolidinyl)ethoxy]a
nilino]-4-pyrimidinyl]amino]benzenesulfonamide"
},
{
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-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin
-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide"
},
{
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-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)an
ilino]pyrimidin-4-yl]amino]benzenesulfonamide"
},
{
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-tert-butyl-3-[[5-methyl-2-[[4-(2-pyrrolidin-1-ylethoxy)p
henyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide"
},
{
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 "N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidinoethoxy)anilin
o]pyrimidin-4-yl]amino]benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-2
1)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/
h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JOOXLOJCABQBSG-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 { 48, 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 "524.25696021"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H36N6O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "524.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C
3)OCCN4CCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C
3)OCCN4CCCC4"
},
{
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 { 117, 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 "524.25696021"
}
},
count {
heavy-atom 37,
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
}
}
}