PC-Compounds ::= {
{
id {
id cid 53358322
},
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
},
element {
s,
s,
f,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
30,
31,
32,
33,
34,
34,
35,
36,
36,
37,
38,
38,
39
},
aid2 {
4,
5,
7,
8,
32,
37,
29,
14,
16,
17,
13,
18,
24,
53,
10,
30,
65,
31,
33,
38,
35,
39,
14,
15,
40,
41,
42,
16,
43,
44,
45,
46,
19,
20,
47,
21,
48,
49,
22,
23,
50,
51,
52,
54,
55,
56,
26,
57,
27,
58,
25,
59,
60,
28,
61,
62,
29,
63,
29,
64,
30,
31,
32,
33,
34,
35,
36,
66,
67,
37,
68,
69,
39,
70,
71
},
order {
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 14,
bottom 15,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 19,
bottom 20,
below 47,
parity any,
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,
68,
69,
70,
71
},
conformers {
{
x {
{ 6897, 10, -3 },
{ 96093, 10, -4 },
{ 2866, 10, -3 },
{ 7706, 10, -3 },
{ 6088, 10, -3 },
{ 3732, 10, -3 },
{ 63092, 10, -4 },
{ 74848, 10, -4 },
{ 116443, 10, -4 },
{ 115398, 10, -4 },
{ 107427, 10, -4 },
{ 87536, 10, -4 },
{ 53147, 10, -4 },
{ 46456, 10, -4 },
{ 48147, 10, -4 },
{ 38366, 10, -4 },
{ 2866, 10, -3 },
{ 6716, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 77105, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 84793, 10, -4 },
{ 90671, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 100616, 10, -4 },
{ 2866, 10, -3 },
{ 107308, 10, -4 },
{ 105616, 10, -4 },
{ 105229, 10, -4 },
{ 101549, 10, -4 },
{ 11192, 10, -3 },
{ 91604, 10, -4 },
{ 10692, 10, -3 },
{ 97139, 10, -4 },
{ 10336, 10, -3 },
{ 93414, 10, -4 },
{ 55369, 10, -4 },
{ 43356, 10, -4 },
{ 51472, 10, -4 },
{ 53811, 10, -4 },
{ 46231, 10, -4 },
{ 37718, 10, -4 },
{ 32166, 10, -4 },
{ 2866, 10, -3 },
{ 61144, 10, -4 },
{ 67592, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 72326, 10, -4 },
{ 76457, 10, -4 },
{ 83271, 10, -4 },
{ 77753, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 83084, 10, -4 },
{ 90366, 10, -4 },
{ 9238, 10, -3 },
{ 85099, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 121813, 10, -4 },
{ 118086, 10, -4 },
{ 8796, 10, -3 },
{ 109442, 10, -4 },
{ 92531, 10, -4 },
{ 107004, 10, -4 },
{ 90893, 10, -4 }
},
y {
{ 4007, 10, -4 },
{ 39377, 10, -4 },
{ -51402, 10, -4 },
{ -1871, 10, -4 },
{ 9885, 10, -4 },
{ -6402, 10, -4 },
{ -4083, 10, -4 },
{ 12098, 10, -4 },
{ 21461, 10, -4 },
{ 11516, 10, -4 },
{ -7789, 10, -4 },
{ -9879, 10, -4 },
{ -3038, 10, -4 },
{ -10469, 10, -4 },
{ 5623, 10, -4 },
{ 3544, 10, -4 },
{ -11402, 10, -4 },
{ -13218, 10, -4 },
{ -21402, 10, -4 },
{ -6402, 10, -4 },
{ -14264, 10, -4 },
{ -26402, 10, -4 },
{ -26402, 10, -4 },
{ 11052, 10, -4 },
{ 19142, 10, -4 },
{ -36402, 10, -4 },
{ -36402, 10, -4 },
{ 18097, 10, -4 },
{ -41402, 10, -4 },
{ 25528, 10, -4 },
{ 9437, 10, -4 },
{ 3531, 10, -3 },
{ 301, 10, -4 },
{ 42741, 10, -4 },
{ -744, 10, -4 },
{ 51402, 10, -4 },
{ 49323, 10, -4 },
{ -16924, 10, -4 },
{ -1797, 10, -3 },
{ -8826, 10, -4 },
{ -15838, 10, -4 },
{ -14113, 10, -4 },
{ 8144, 10, -4 },
{ 11519, 10, -4 },
{ 971, 10, -3 },
{ 3544, 10, -4 },
{ -5202, 10, -4 },
{ -14718, 10, -4 },
{ -19403, 10, -4 },
{ -1032, 10, -4 },
{ -3302, 10, -4 },
{ -11771, 10, -4 },
{ 17761, 10, -4 },
{ -2043, 10, -3 },
{ -14912, 10, -4 },
{ -8098, 10, -4 },
{ -23302, 10, -4 },
{ -23302, 10, -4 },
{ 5092, 10, -4 },
{ 8334, 10, -4 },
{ 25102, 10, -4 },
{ 2186, 10, -3 },
{ -39502, 10, -4 },
{ -39502, 10, -4 },
{ 24561, 10, -4 },
{ 42093, 10, -4 },
{ 4272, 10, -4 },
{ 57066, 10, -4 },
{ 53471, 10, -4 },
{ -2194, 10, -3 },
{ -23634, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
9,
9,
10,
11,
11,
12,
12,
13,
17,
19,
19,
22,
23,
26,
27,
28,
28,
32,
33,
34,
36,
38
},
aid2 {
32,
37,
10,
30,
31,
33,
38,
35,
39,
7,
20,
22,
23,
26,
27,
29,
29,
30,
31,
34,
35,
36,
37,
39
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 873, 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 "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07BB100600000000000000000000000000162C480003C40
0000000000000001FC00001D04184000000C28C55E0CBE81936B1008A603346744309384A4311A
3058F9B83874980860E2E0D1D194A408609800E8C8071080C00E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidi
n-3-yl]sulfamoyl]amino]ethyl]-5-(2-thienyl)-1H-pyrazol-3-yl]pyrazine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]-3-pyrrol
idinyl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]py
rrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]py
razine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidi
n-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidi
n-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidi
n-3-yl]sulfamoyl]amino]ethyl]-5-(2-thienyl)-1H-pyrazol-3-yl]pyrazine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H32FN7O2S2/c1-3-35(22-11-15-34(18-22)19(2)20-6
-8-21(28)9-7-20)39(36,37)31-12-10-23-26(24-17-29-13-14-30-24)32-33-27(23)25-5-
4-16-38-25/h4-9,13-14,16-17,19,22,31H,3,10-12,15,18H2,1-2H3,(H,32,33)/t19?,22-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XDQSDBOCBATCPK-AVKWCDSFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "569.20429380"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32FN7O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "569.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1CCN(C1)C(C)C2=CC=C(C=C2)F)S(=O)(=O)NCCC3=C(NN=C3C4=N
C=CN=C4)C5=CC=CS5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN([C@@H]1CCN(C1)C(C)C2=CC=C(C=C2)F)S(=O)(=O)NCCC3=C(NN=C
3C4=NC=CN=C4)C5=CC=CS5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 144, 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 "569.20429380"
}
},
count {
heavy-atom 39,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}