PC-Compounds ::= {
{
id {
id cid 52914810
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
2,
3,
5,
15,
14,
10,
13,
14,
17,
39,
8,
16,
17,
24,
18,
30,
11,
14,
32,
12,
33,
34,
13,
35,
36,
37,
38,
18,
19,
20,
21,
22,
23,
25,
26,
49,
40,
41,
42,
43,
44,
45,
46,
47,
48,
24,
50,
28,
27,
29,
27,
51,
52,
53,
54,
55,
31,
56,
31,
57,
58
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 14,
below 32,
parity clockwise,
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
},
conformers {
{
x {
{ 73511, 10, -4 },
{ 63511, 10, -4 },
{ 83511, 10, -4 },
{ 53831, 10, -4 },
{ 73511, 10, -4 },
{ 48479, 10, -4 },
{ 30878, 10, -4 },
{ 22788, 10, -4 },
{ 9111, 10, -3 },
{ 65421, 10, -4 },
{ 68511, 10, -4 },
{ 78511, 10, -4 },
{ 81601, 10, -4 },
{ 5591, 10, -3 },
{ 73511, 10, -4 },
{ 30878, 10, -4 },
{ 38968, 10, -4 },
{ 82171, 10, -4 },
{ 6485, 10, -3 },
{ 30878, 10, -4 },
{ 20878, 10, -4 },
{ 40878, 10, -4 },
{ 35878, 10, -4 },
{ 25878, 10, -4 },
{ 82171, 10, -4 },
{ 6485, 10, -3 },
{ 73511, 10, -4 },
{ 2, 10, 0 },
{ 9111, 10, -3 },
{ 100171, 10, -4 },
{ 100171, 10, -4 },
{ 64451, 10, -4 },
{ 62446, 10, -4 },
{ 69159, 10, -4 },
{ 77863, 10, -4 },
{ 84575, 10, -4 },
{ 87265, 10, -4 },
{ 84701, 10, -4 },
{ 49768, 10, -4 },
{ 24678, 10, -4 },
{ 30878, 10, -4 },
{ 37078, 10, -4 },
{ 20878, 10, -4 },
{ 14678, 10, -4 },
{ 20878, 10, -4 },
{ 40878, 10, -4 },
{ 47078, 10, -4 },
{ 40878, 10, -4 },
{ 59481, 10, -4 },
{ 39522, 10, -4 },
{ 59481, 10, -4 },
{ 73511, 10, -4 },
{ 25016, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 },
{ 91039, 10, -4 },
{ 105528, 10, -4 },
{ 105528, 10, -4 }
},
y {
{ 596, 10, -3 },
{ 596, 10, -3 },
{ 596, 10, -3 },
{ 2954, 10, -4 },
{ -404, 10, -3 },
{ -13519, 10, -4 },
{ -16307, 10, -4 },
{ -10429, 10, -4 },
{ 15613, 10, -4 },
{ -9918, 10, -4 },
{ -19428, 10, -4 },
{ -19428, 10, -4 },
{ -9918, 10, -4 },
{ -6828, 10, -4 },
{ 1596, 10, -3 },
{ -26307, 10, -4 },
{ -10429, 10, -4 },
{ 2096, 10, -3 },
{ 2096, 10, -3 },
{ -36307, 10, -4 },
{ -26307, 10, -4 },
{ -26307, 10, -4 },
{ -918, 10, -4 },
{ -918, 10, -4 },
{ 3096, 10, -3 },
{ 3096, 10, -3 },
{ 3596, 10, -3 },
{ 7172, 10, -4 },
{ 36307, 10, -4 },
{ 20752, 10, -4 },
{ 31168, 10, -4 },
{ -3794, 10, -4 },
{ -20717, 10, -4 },
{ -25594, 10, -4 },
{ -25594, 10, -4 },
{ -20717, 10, -4 },
{ -1244, 10, -3 },
{ -4548, 10, -4 },
{ -19584, 10, -4 },
{ -36307, 10, -4 },
{ -42507, 10, -4 },
{ -36307, 10, -4 },
{ -20107, 10, -4 },
{ -26307, 10, -4 },
{ -32507, 10, -4 },
{ -32507, 10, -4 },
{ -26307, 10, -4 },
{ -20107, 10, -4 },
{ 1786, 10, -3 },
{ 4098, 10, -4 },
{ 3406, 10, -3 },
{ 4216, 10, -3 },
{ 10816, 10, -4 },
{ 12188, 10, -4 },
{ 3528, 10, -4 },
{ 42506, 10, -4 },
{ 17631, 10, -4 },
{ 34289, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
9,
10,
15,
15,
17,
18,
19,
23,
25,
25,
26,
29,
30
},
aid2 {
8,
17,
24,
18,
30,
14,
18,
19,
23,
25,
26,
24,
27,
29,
27,
31,
31
}
}
}
}
}
},
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 { 762, 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 6
},
{
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 1
},
{
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 5
},
{
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 '00000371E07BB000400000000000000000000000000162C000003C40
00000000000000B1FC00001E04184000000CA8C1DE043FF1F2C81002AA0337777470D284333102
201DD83DB864988860F2C0D9F194A408789D02C8C8071881800E00000080000201000000010000
040200000000000000'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 "(2S)-N-(2-tert-butyl-5-methyl-pyrazol-3-yl)-1-(8-quinolyls
ulfonyl)pyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-(2-tert-butyl-5-methyl-3-pyrazolyl)-1-(8-quinolinyl
sulfonyl)-2-pyrrolidinecarboxamide"
},
{
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 "(2S)-N-(2-tert-butyl-5-methylpyrazol-
3-yl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-quinolin-8-yl
sulfonylpyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-(2-tert-butyl-5-methyl-pyrazol-3-yl)-1-quinolin-8-y
lsulfonyl-pyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-(2-tert-butyl-5-methyl-pyrazol-3-yl)-1-(8-quinolyls
ulfonyl)pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27N5O3S/c1-15-14-19(27(25-15)22(2,3)4)24-21(2
8)17-10-7-13-26(17)31(29,30)18-11-5-8-16-9-6-12-23-20(16)18/h5-6,8-9,11-12,14,
17H,7,10,13H2,1-4H3,(H,24,28)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQALBFRCBNHTDD-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.18346091"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27N5O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN(C(=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(C
)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN(C(=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C
4)C(C)(C)C"
},
{
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 { 106, 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 "441.18346091"
}
},
count {
heavy-atom 31,
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
}
}
}