PC-Compounds ::= {
{
id {
id cid 50897765
},
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31
},
aid2 {
2,
3,
5,
13,
12,
8,
11,
12,
15,
39,
14,
30,
9,
12,
32,
10,
33,
34,
11,
35,
36,
37,
38,
14,
16,
17,
18,
19,
21,
40,
23,
26,
24,
27,
20,
41,
22,
25,
23,
42,
28,
29,
43,
44,
25,
45,
46,
31,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
31,
57,
58
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
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 {
{ 88427, 10, -4 },
{ 78427, 10, -4 },
{ 98427, 10, -4 },
{ 68747, 10, -4 },
{ 88427, 10, -4 },
{ 63395, 10, -4 },
{ 106026, 10, -4 },
{ 80337, 10, -4 },
{ 83427, 10, -4 },
{ 93427, 10, -4 },
{ 96517, 10, -4 },
{ 70826, 10, -4 },
{ 88427, 10, -4 },
{ 97087, 10, -4 },
{ 53884, 10, -4 },
{ 79766, 10, -4 },
{ 97087, 10, -4 },
{ 51805, 10, -4 },
{ 46453, 10, -4 },
{ 36942, 10, -4 },
{ 79766, 10, -4 },
{ 29511, 10, -4 },
{ 88427, 10, -4 },
{ 42294, 10, -4 },
{ 34863, 10, -4 },
{ 106026, 10, -4 },
{ 59236, 10, -4 },
{ 2, 10, 0 },
{ 3159, 10, -3 },
{ 115087, 10, -4 },
{ 115087, 10, -4 },
{ 79367, 10, -4 },
{ 77362, 10, -4 },
{ 84075, 10, -4 },
{ 92779, 10, -4 },
{ 99491, 10, -4 },
{ 102181, 10, -4 },
{ 99617, 10, -4 },
{ 64684, 10, -4 },
{ 74397, 10, -4 },
{ 47742, 10, -4 },
{ 74397, 10, -4 },
{ 35407, 10, -4 },
{ 88427, 10, -4 },
{ 41005, 10, -4 },
{ 28966, 10, -4 },
{ 105955, 10, -4 },
{ 63385, 10, -4 },
{ 63844, 10, -4 },
{ 55088, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 25525, 10, -4 },
{ 32879, 10, -4 },
{ 37654, 10, -4 },
{ 120444, 10, -4 },
{ 120444, 10, -4 }
},
y {
{ 3058, 10, -4 },
{ 3058, 10, -4 },
{ 3058, 10, -4 },
{ 52, 10, -4 },
{ -6942, 10, -4 },
{ -16421, 10, -4 },
{ 12711, 10, -4 },
{ -1282, 10, -3 },
{ -2233, 10, -3 },
{ -2233, 10, -3 },
{ -1282, 10, -3 },
{ -973, 10, -3 },
{ 13058, 10, -4 },
{ 18058, 10, -4 },
{ -13331, 10, -4 },
{ 18058, 10, -4 },
{ 28058, 10, -4 },
{ -3549, 10, -4 },
{ -20022, 10, -4 },
{ -16932, 10, -4 },
{ 28058, 10, -4 },
{ -23623, 10, -4 },
{ 33058, 10, -4 },
{ -459, 10, -4 },
{ -715, 10, -3 },
{ 33405, 10, -4 },
{ 3142, 10, -4 },
{ -20533, 10, -4 },
{ -33405, 10, -4 },
{ 1785, 10, -3 },
{ 28266, 10, -4 },
{ -6696, 10, -4 },
{ -23619, 10, -4 },
{ -28496, 10, -4 },
{ -28496, 10, -4 },
{ -23619, 10, -4 },
{ -15342, 10, -4 },
{ -745, 10, -3 },
{ -22485, 10, -4 },
{ 14958, 10, -4 },
{ -26087, 10, -4 },
{ 31158, 10, -4 },
{ -25539, 10, -4 },
{ 39258, 10, -4 },
{ 5605, 10, -4 },
{ -5235, 10, -4 },
{ 39604, 10, -4 },
{ -1465, 10, -4 },
{ 7291, 10, -4 },
{ 775, 10, -3 },
{ -14636, 10, -4 },
{ -18617, 10, -4 },
{ -2643, 10, -3 },
{ -34694, 10, -4 },
{ -39469, 10, -4 },
{ -32116, 10, -4 },
{ 14729, 10, -4 },
{ 31387, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
13,
13,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
24,
26,
30
},
aid2 {
14,
30,
12,
14,
16,
17,
18,
19,
21,
23,
26,
24,
20,
25,
23,
25,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 735, 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 5
},
{
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 '00000371E07B30004000000000000000000000000001600000003C60
80000000000000B1F400001E04104000000D28C1DE043EC1F2C81002A80335775470C280303102
2008D83DB864980860F2C091B1942008609400C8C8071881C00EC00000C0000201008000018000
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-(5-isopropyl-2-methyl-phenyl)-1-(8-quinolylsulfonyl
)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-methyl-5-propan-2-ylphenyl)-1-(8-quinolinylsulfo
nyl)-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-methyl-5-propan-2-ylphenyl)-1-quin
olin-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-methyl-5-propan-2-ylphenyl)-1-quinolin-8-ylsulfo
nylpyrrolidine-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-methyl-5-propan-2-yl-phenyl)-1-quinolin-8-ylsulf
onyl-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-(5-isopropyl-2-methyl-phenyl)-1-(8-quinolylsulfonyl
)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/C24H27N3O3S/c1-16(2)19-12-11-17(3)20(15-19)26-24(
28)21-9-6-14-27(21)31(29,30)22-10-4-7-18-8-5-13-25-23(18)22/h4-5,7-8,10-13,15-
16,21H,6,9,14H2,1-3H3,(H,26,28)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IHPLUPGCOJHSKV-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "437.17731291"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C(C)C)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=C
C=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C(C)C)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=
C3N=CC=C4"
},
{
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 { 878, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.17731291"
}
},
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
}
}
}