PC-Compounds ::= {
{
id {
id cid 24980898
},
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,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
22,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
5,
6,
10,
25,
18,
21,
23,
12,
14,
18,
15,
16,
23,
21,
23,
54,
30,
32,
15,
57,
58,
13,
39,
40,
19,
20,
41,
15,
21,
17,
42,
43,
24,
44,
45,
22,
46,
47,
48,
49,
50,
51,
26,
27,
31,
52,
53,
28,
29,
28,
55,
29,
56,
59,
60,
33,
61,
62,
63,
64,
65,
34,
35,
66,
67,
68,
36,
69,
37,
70,
38,
71,
38,
72,
73
},
order {
double,
double,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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 {
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 10437, 10, -3 },
{ 115263, 10, -4 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 65534, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 55686, 10, -4 },
{ 68954, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71242, 10, -4 },
{ 75947, 10, -4 },
{ 7164, 10, -3 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 56762, 10, -4 },
{ 4958, 10, -3 },
{ 54609, 10, -4 },
{ 63128, 10, -4 },
{ 71074, 10, -4 },
{ 7478, 10, -3 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 75252, 10, -4 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 16, 10, -3 },
{ -275, 10, -2 },
{ 3116, 10, -3 },
{ 1384, 10, -3 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -2016, 10, -3 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ 25, 10, -2 },
{ -18424, 10, -4 },
{ -29557, 10, -4 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -525, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ -575, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ 575, 10, -2 },
{ -6342, 10, -4 },
{ -1725, 10, -3 },
{ -21237, 10, -4 },
{ -36423, 10, -4 },
{ -43326, 10, -4 },
{ -43577, 10, -4 },
{ -36674, 10, -4 },
{ -12318, 10, -4 },
{ -17347, 10, -4 },
{ -2453, 10, -3 },
{ -31678, 10, -4 },
{ -35384, 10, -4 },
{ -27437, 10, -4 },
{ -51423, 10, -4 },
{ -58326, 10, -4 },
{ -94, 10, -2 },
{ 206, 10, -2 },
{ -37, 10, -2 },
{ -337, 10, -2 },
{ -244, 10, -2 },
{ 287, 10, -2 },
{ 44, 10, -2 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ -62869, 10, -4 },
{ -606, 10, -2 },
{ -52131, 10, -4 },
{ 32869, 10, -4 },
{ 306, 10, -2 },
{ 22131, 10, -4 },
{ 394, 10, -2 },
{ 394, 10, -2 },
{ 556, 10, -2 },
{ 556, 10, -2 },
{ 637, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
14,
14,
22,
22,
25,
25,
26,
27,
32,
32,
34,
35,
36,
37
},
aid2 {
15,
23,
21,
23,
15,
21,
26,
27,
28,
29,
28,
29,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 992, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 '00000371F07BB8004000000000000000000000000000000000003060
80000000000000014000001E04104000000D08C1D80433C183C00002880225525070C200102502
000888198864C8886032C095B1942108688722C8C9C71888008E10000000000000002000000000
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-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-4-[ethyl(phen
yl)sulfamoyl]-N-isobutyl-benzamide"
},
{
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-(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-4-[ethyl(pheny
l)sulfamoyl]-N-(2-methylpropyl)benzamide"
},
{
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-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[ethy
l(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide"
},
{
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-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[ethyl(pheny
l)sulfamoyl]-N-(2-methylpropyl)benzamide"
},
{
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-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-
4-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide"
},
{
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-(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-4-[ethyl(phe
nyl)sulfamoyl]-N-isobutyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H35N5O5S/c1-5-7-17-30-24(28)23(25(33)29-27(30)
35)31(18-19(3)4)26(34)20-13-15-22(16-14-20)38(36,37)32(6-2)21-11-9-8-10-12-21/
h8-16,19H,5-7,17-18,28H2,1-4H3,(H,29,33,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VDJWHWJQNCPQRO-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 { 36, 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 "541.23589041"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H35N5O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "541.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN1C(=C(C(=O)NC1=O)N(CC(C)C)C(=O)C2=CC=C(C=C2)S(=O)(=O)
N(CC)C3=CC=CC=C3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN1C(=C(C(=O)NC1=O)N(CC(C)C)C(=O)C2=CC=C(C=C2)S(=O)(=O)
N(CC)C3=CC=CC=C3)N"
},
{
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 { 142, 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 "541.23589041"
}
},
count {
heavy-atom 38,
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
}
}
}