PC-Compounds ::= {
{
id {
id cid 24855274
},
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
},
element {
s,
s,
s,
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,
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,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
28,
29,
30,
32,
32,
32,
33,
33,
33,
34
},
aid2 {
5,
6,
8,
25,
25,
34,
11,
12,
19,
28,
29,
67,
13,
20,
14,
27,
46,
30,
31,
65,
27,
31,
16,
17,
18,
15,
19,
35,
21,
22,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
24,
47,
48,
49,
50,
51,
52,
53,
54,
55,
24,
26,
28,
56,
29,
32,
33,
57,
31,
58,
30,
34,
59,
60,
61,
62,
63,
64,
66
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 9,
top 19,
bottom 15,
below 35,
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
},
conformers {
{
x {
{ 42208, 10, -4 },
{ 50298, 10, -4 },
{ 37089, 10, -4 },
{ 73336, 10, -4 },
{ 52208, 10, -4 },
{ 32208, 10, -4 },
{ 24608, 10, -4 },
{ 42208, 10, -4 },
{ 52611, 10, -4 },
{ 3133, 10, -3 },
{ 46224, 10, -4 },
{ 30398, 10, -4 },
{ 50868, 10, -4 },
{ 62121, 10, -4 },
{ 69553, 10, -4 },
{ 59529, 10, -4 },
{ 45868, 10, -4 },
{ 55868, 10, -4 },
{ 642, 10, -2 },
{ 33548, 10, -4 },
{ 79063, 10, -4 },
{ 67474, 10, -4 },
{ 62509, 10, -4 },
{ 57509, 10, -4 },
{ 42208, 10, -4 },
{ 58442, 10, -4 },
{ 45179, 10, -4 },
{ 7229, 10, -3 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 35398, 10, -4 },
{ 64319, 10, -4 },
{ 48496, 10, -4 },
{ 47208, 10, -4 },
{ 60832, 10, -4 },
{ 63656, 10, -4 },
{ 62629, 10, -4 },
{ 64898, 10, -4 },
{ 56429, 10, -4 },
{ 51238, 10, -4 },
{ 42768, 10, -4 },
{ 40499, 10, -4 },
{ 50499, 10, -4 },
{ 58968, 10, -4 },
{ 61238, 10, -4 },
{ 51322, 10, -4 },
{ 36648, 10, -4 },
{ 28179, 10, -4 },
{ 30448, 10, -4 },
{ 77147, 10, -4 },
{ 8496, 10, -3 },
{ 80979, 10, -4 },
{ 73538, 10, -4 },
{ 66184, 10, -4 },
{ 61409, 10, -4 },
{ 51343, 10, -4 },
{ 5592, 10, -3 },
{ 76898, 10, -4 },
{ 59304, 10, -4 },
{ 67964, 10, -4 },
{ 69335, 10, -4 },
{ 47848, 10, -4 },
{ 4233, 10, -3 },
{ 49145, 10, -4 },
{ 25164, 10, -4 },
{ 50852, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 30265, 10, -4 },
{ 14387, 10, -4 },
{ -28441, 10, -4 },
{ -24676, 10, -4 },
{ 30265, 10, -4 },
{ 30265, 10, -4 },
{ 17478, 10, -4 },
{ 40265, 10, -4 },
{ -7737, 10, -4 },
{ -3213, 10, -4 },
{ -24373, 10, -4 },
{ -21009, 10, -4 },
{ 45265, 10, -4 },
{ -10827, 10, -4 },
{ -4135, 10, -4 },
{ 50265, 10, -4 },
{ 53926, 10, -4 },
{ 36605, 10, -4 },
{ -20608, 10, -4 },
{ 45265, 10, -4 },
{ -7226, 10, -4 },
{ 5646, 10, -4 },
{ -367, 10, -2 },
{ -2804, 10, -3 },
{ 20265, 10, -4 },
{ -45835, 10, -4 },
{ -14428, 10, -4 },
{ -34621, 10, -4 },
{ 14387, 10, -4 },
{ 4877, 10, -4 },
{ -12349, 10, -4 },
{ -53926, 10, -4 },
{ -46881, 10, -4 },
{ 4877, 10, -4 },
{ -4762, 10, -4 },
{ -222, 10, -3 },
{ 44896, 10, -4 },
{ 53365, 10, -4 },
{ 55635, 10, -4 },
{ 57025, 10, -4 },
{ 59295, 10, -4 },
{ 50826, 10, -4 },
{ 33505, 10, -4 },
{ 31236, 10, -4 },
{ 39705, 10, -4 },
{ -1672, 10, -4 },
{ 50635, 10, -4 },
{ 48365, 10, -4 },
{ 39896, 10, -4 },
{ -13122, 10, -4 },
{ -9142, 10, -4 },
{ -1329, 10, -4 },
{ 6935, 10, -4 },
{ 11711, 10, -4 },
{ 4357, 10, -4 },
{ -27392, 10, -4 },
{ -51499, 10, -4 },
{ -38769, 10, -4 },
{ -5757, 10, -3 },
{ -58941, 10, -4 },
{ -50281, 10, -4 },
{ -40715, 10, -4 },
{ -47529, 10, -4 },
{ -53047, 10, -4 },
{ -2565, 10, -4 },
{ -139, 10, -4 },
{ 13329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
11,
12,
14,
19,
23,
23,
25,
27,
29,
30
},
aid2 {
25,
34,
11,
12,
19,
28,
27,
31,
9,
24,
24,
28,
29,
31,
30,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 774, 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 11
},
{
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 3
},
{
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 10
},
{
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 '00000371F07BB8006000000000000000000000000001624480000000
0000000000000001F800001E04104800000DACE5DA06B3F792C0064AAC02AE72E070C30994253A
100188978F7CC88E6672F6BD3B97592CE4D013F8B9A798D9E39E80000000000000000000000000
000000000000000000'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-tert-butyl-3-hydroxy-4-[[4-[[(1R)-1-(4-isopropyl-2-furyl
)-2-methyl-propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-methyl-thiophene-2-sul
fonamide"
},
{
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-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4
-propan-2-yl-2-furanyl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-thiophenes
ulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-3-hydroxy-N-methyl-4-[[4
-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadia
zol-3-yl]amino]thiophene-2-sulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4
-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-s
ulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-
ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-oxidanyl-thiophene-2
-sulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-3-hydroxy-4-[[4-[[(1R)-1-(4-isopropyl-2-furyl
)-2-methyl-propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-methyl-thiophene-2-sul
fonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H33N5O4S3/c1-12(2)14-9-16(31-10-14)17(13(3)4)2
4-20-19(25-33-26-20)23-15-11-32-21(18(15)28)34(29,30)27(8)22(5,6)7/h9-13,17,28
H,1-8H3,(H,23,25)(H,24,26)/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WMBRHSPVMHSVHN-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.16946807"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H33N5O4S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C1=COC(=C1)C(C(C)C)NC2=NSN=C2NC3=CSC(=C3O)S(=O)(=O)N(
C)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C1=COC(=C1)[C@@H](C(C)C)NC2=NSN=C2NC3=CSC(=C3O)S(=O)(
=O)N(C)C(C)(C)C"
},
{
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 { 185, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.16946807"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}