PC-Compounds ::= {
{
id {
id cid 53347897
},
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,
f,
f,
f,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
5,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
40,
40,
40,
41
},
aid2 {
6,
7,
12,
22,
25,
33,
41,
41,
41,
21,
39,
40,
42,
67,
42,
16,
19,
21,
25,
52,
22,
28,
25,
32,
17,
21,
43,
18,
44,
45,
20,
46,
47,
20,
48,
49,
50,
51,
23,
24,
26,
27,
29,
30,
53,
28,
54,
55,
31,
56,
31,
57,
58,
33,
34,
59,
35,
36,
37,
60,
38,
61,
39,
62,
39,
63,
64,
65,
66,
42
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 12,
top 21,
bottom 17,
below 43,
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 {
{ 9998, 10, -3 },
{ 64294, 10, -4 },
{ 41698, 10, -4 },
{ 45358, 10, -4 },
{ 55358, 10, -4 },
{ 10998, 10, -3 },
{ 8998, 10, -3 },
{ 8266, 10, -3 },
{ 9731, 10, -4 },
{ 67679, 10, -4 },
{ 59018, 10, -4 },
{ 9998, 10, -3 },
{ 73999, 10, -4 },
{ 10864, 10, -3 },
{ 56204, 10, -4 },
{ 9132, 10, -3 },
{ 9132, 10, -3 },
{ 9998, 10, -3 },
{ 10864, 10, -3 },
{ 10864, 10, -3 },
{ 8266, 10, -3 },
{ 9998, 10, -3 },
{ 9132, 10, -3 },
{ 9132, 10, -3 },
{ 65339, 10, -4 },
{ 8238, 10, -3 },
{ 9998, 10, -3 },
{ 10864, 10, -3 },
{ 8238, 10, -3 },
{ 7332, 10, -3 },
{ 7332, 10, -3 },
{ 49512, 10, -4 },
{ 54512, 10, -4 },
{ 39567, 10, -4 },
{ 355, 10, -2 },
{ 33689, 10, -4 },
{ 25554, 10, -4 },
{ 23744, 10, -4 },
{ 19677, 10, -4 },
{ 5664, 10, -4 },
{ 50358, 10, -4 },
{ 59018, 10, -4 },
{ 9132, 10, -3 },
{ 85214, 10, -4 },
{ 89199, 10, -4 },
{ 95995, 10, -4 },
{ 103965, 10, -4 },
{ 114746, 10, -4 },
{ 110761, 10, -4 },
{ 110761, 10, -4 },
{ 114746, 10, -4 },
{ 73999, 10, -4 },
{ 82452, 10, -4 },
{ 9998, 10, -3 },
{ 11401, 10, -3 },
{ 82452, 10, -4 },
{ 67962, 10, -4 },
{ 67962, 10, -4 },
{ 5199, 10, -3 },
{ 39144, 10, -4 },
{ 36211, 10, -4 },
{ 23033, 10, -4 },
{ 201, 10, -2 },
{ 0, 10, 0 },
{ 3142, 10, -4 },
{ 11328, 10, -4 },
{ 73048, 10, -4 }
},
y {
{ 3475, 10, -3 },
{ 34695, 10, -4 },
{ 95048, 10, -4 },
{ 108709, 10, -4 },
{ 91388, 10, -4 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 23932, 10, -4 },
{ 100048, 10, -4 },
{ 115048, 10, -4 },
{ 2475, 10, -3 },
{ 1975, 10, -3 },
{ 4975, 10, -3 },
{ 20682, 10, -4 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 4749, 10, -4 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 2475, 10, -3 },
{ 4475, 10, -3 },
{ 4975, 10, -3 },
{ 5975, 10, -3 },
{ 2475, 10, -3 },
{ 44403, 10, -4 },
{ 6475, 10, -3 },
{ 5975, 10, -3 },
{ 65096, 10, -4 },
{ 49541, 10, -4 },
{ 59958, 10, -4 },
{ 28114, 10, -4 },
{ 36774, 10, -4 },
{ 27068, 10, -4 },
{ 17933, 10, -4 },
{ 35158, 10, -4 },
{ 16888, 10, -4 },
{ 34113, 10, -4 },
{ 24978, 10, -4 },
{ 14797, 10, -4 },
{ 100048, 10, -4 },
{ 105048, 10, -4 },
{ 2595, 10, -3 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 18673, 10, -4 },
{ 25576, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 1355, 10, -3 },
{ 38203, 10, -4 },
{ 7095, 10, -3 },
{ 6285, 10, -3 },
{ 71296, 10, -4 },
{ 46421, 10, -4 },
{ 63078, 10, -4 },
{ 42438, 10, -4 },
{ 12917, 10, -4 },
{ 40822, 10, -4 },
{ 11224, 10, -4 },
{ 39129, 10, -4 },
{ 17319, 10, -4 },
{ 9133, 10, -4 },
{ 12275, 10, -4 },
{ 103148, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
14,
14,
15,
15,
16,
22,
23,
23,
24,
24,
26,
27,
29,
30,
32,
34,
34,
35,
36,
37,
38
},
aid2 {
25,
33,
22,
28,
25,
32,
21,
23,
24,
26,
27,
29,
30,
28,
31,
31,
33,
35,
36,
37,
38,
39,
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 { 913, 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 13
},
{
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 6
},
{
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 '00000371E07BB9806000000000000000000000000001600000003C78
81000000000000B1FC00001F04104800000C2CC5DE16BF9FD2C8160AAC0335F77C70CAF8B9712A
3909D835BE6C988C66F2E4B9BB9430286CD113C8E82798D8830EA0000000001000004000000000
200000000000000000'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 "(2R)-1-(1-isoquinolylsulfonyl)-N-[4-(4-methoxyphenyl)thiaz
ol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid"
},
{
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 "(2R)-1-(1-isoquinolinylsulfonyl)-N-[4-(4-methoxyphenyl)-2-
thiazolyl]-2-piperidinecarboxamide;2,2,2-trifluoroacetic acid"
},
{
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 "(2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-meth
oxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid"
},
{
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 "(2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3
-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid"
},
{
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 "(2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3
-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
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 "(2R)-1-(1-isoquinolylsulfonyl)-N-[4-(4-methoxyphenyl)thiaz
ol-2-yl]pipecolinamide;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H24N4O4S2.C2HF3O2/c1-33-19-11-9-18(10-12-19)21
-16-34-25(27-21)28-23(30)22-8-4-5-15-29(22)35(31,32)24-20-7-3-2-6-17(20)13-14-
26-24;3-2(4,5)1(6)7/h2-3,6-7,9-14,16,22H,4-5,8,15H2,1H3,(H,27,28,30);(H,6,7)/t
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 "GJHPBCCPCMDXHT-VZYDHVRKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.11676136"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H25F3N4O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=NC=CC5
=CC=CC=C54.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=NC
=CC5=CC=CC=C54.C(=O)(C(F)(F)F)O"
},
{
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 { 175, 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 "622.11676136"
}
},
count {
heavy-atom 42,
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 2,
tautomers -1
}
}
}