PC-Compounds ::= {
{
id {
id cid 11786594
},
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,
74,
75,
76,
77,
78
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41
},
aid2 {
5,
6,
10,
38,
20,
21,
26,
28,
27,
40,
32,
34,
14,
15,
19,
24,
65,
25,
32,
66,
13,
16,
17,
18,
22,
23,
20,
42,
43,
21,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
26,
55,
56,
57,
58,
59,
60,
24,
61,
25,
62,
27,
27,
63,
64,
29,
33,
30,
36,
31,
37,
34,
35,
34,
35,
67,
68,
39,
69,
41,
70,
71,
72,
73,
41,
74,
76,
77,
78,
75
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 4232, 10, -3 },
{ 3232, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89561, 10, -4 },
{ 89561, 10, -4 },
{ 2866, 10, -3 },
{ 98622, 10, -4 },
{ 63301, 10, -4 },
{ 98622, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 57932, 10, -4 },
{ 8949, 10, -3 },
{ 8949, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 103979, 10, -4 },
{ 103979, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 }
},
y {
{ -5817, 10, -3 },
{ 6183, 10, -3 },
{ 3183, 10, -3 },
{ -4317, 10, -3 },
{ -6683, 10, -3 },
{ -4951, 10, -3 },
{ -817, 10, -3 },
{ -1317, 10, -3 },
{ 5183, 10, -3 },
{ -5317, 10, -3 },
{ -2317, 10, -3 },
{ -2317, 10, -3 },
{ -2817, 10, -3 },
{ 4683, 10, -3 },
{ 6183, 10, -3 },
{ -1817, 10, -3 },
{ -3183, 10, -3 },
{ -1451, 10, -3 },
{ 4683, 10, -3 },
{ 5183, 10, -3 },
{ 6683, 10, -3 },
{ -3817, 10, -3 },
{ -2317, 10, -3 },
{ -4317, 10, -3 },
{ -2817, 10, -3 },
{ 3683, 10, -3 },
{ -3817, 10, -3 },
{ 2183, 10, -3 },
{ 1683, 10, -3 },
{ 683, 10, -3 },
{ 183, 10, -3 },
{ -1317, 10, -3 },
{ 1683, 10, -3 },
{ -817, 10, -3 },
{ 683, 10, -3 },
{ 22177, 10, -4 },
{ 1484, 10, -4 },
{ -6317, 10, -3 },
{ 17038, 10, -4 },
{ -5317, 10, -3 },
{ 6622, 10, -4 },
{ 42081, 10, -4 },
{ 42081, 10, -4 },
{ 60754, 10, -4 },
{ 67656, 10, -4 },
{ -128, 10, -2 },
{ -1507, 10, -3 },
{ -23539, 10, -4 },
{ -2873, 10, -3 },
{ -372, 10, -2 },
{ -3493, 10, -3 },
{ -1761, 10, -3 },
{ -914, 10, -3 },
{ -1141, 10, -3 },
{ 45754, 10, -4 },
{ 52656, 10, -4 },
{ 52907, 10, -4 },
{ 46004, 10, -4 },
{ 7158, 10, -3 },
{ 7158, 10, -3 },
{ -4127, 10, -3 },
{ -1697, 10, -3 },
{ 37907, 10, -4 },
{ 31004, 10, -4 },
{ -5627, 10, -3 },
{ -2627, 10, -3 },
{ 1993, 10, -3 },
{ 373, 10, -3 },
{ 28376, 10, -4 },
{ -4716, 10, -4 },
{ -578, 10, -2 },
{ -6627, 10, -3 },
{ -68539, 10, -4 },
{ 20159, 10, -4 },
{ 3501, 10, -4 },
{ -5317, 10, -3 },
{ -5937, 10, -3 },
{ -5317, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
22,
23,
24,
25,
28,
28,
29,
29,
30,
30,
31,
33,
36,
37,
39
},
aid2 {
22,
23,
24,
25,
27,
27,
29,
33,
30,
36,
31,
37,
35,
35,
39,
41,
41
}
}
}
}
}
},
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 { 989, 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 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 '00000371F07B38004000000000000000000000000000000000003C60
C1000000000000C15400001E04104000000E0CE19806B2C6C3C004028802A55250708208002522
000888018F6CC80E2632C4F5FB873928E4D411D8E98798CCF0CFA0000340041810004000068008
302000000000000000'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-[5-tert-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]-2
-[4-(2-morpholinoethoxy)-1-naphthyl]-2-oxo-acetamide"
},
{
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-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-
[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]-2-oxoacetamide"
},
{
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-[5-tert-butyl-3-(methanesulfonamido)-2-met
hoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide"
},
{
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-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-
[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide"
},
{
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-[5-tert-butyl-2-methoxy-3-(methylsulfonylamino)phenyl]-2
-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxidanylidene-ethanamide"
},
{
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-[5-tert-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]-2
-keto-2-[4-(2-morpholinoethoxy)-1-naphthyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)3
2-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-
39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UUROSJLZNDSXRF-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 { 41, 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 "583.23522170"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H37N3O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "583.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C
3=CC=CC=C32)OCCN4CCOCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C
3=CC=CC=C32)OCCN4CCOCC4"
},
{
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 { 132, 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 "583.23522170"
}
},
count {
heavy-atom 41,
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
}
}
}