PC-Compounds ::= {
{
id {
id cid 51051586
},
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
},
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,
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,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25
},
aid2 {
2,
3,
5,
14,
12,
8,
11,
12,
13,
33,
18,
24,
9,
12,
26,
10,
27,
28,
11,
29,
30,
31,
32,
15,
16,
17,
18,
19,
34,
35,
36,
37,
38,
39,
40,
41,
42,
20,
21,
43,
22,
23,
22,
44,
45,
25,
46,
25,
47,
48
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 26,
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
},
conformers {
{
x {
{ 64053, 10, -4 },
{ 54053, 10, -4 },
{ 74053, 10, -4 },
{ 44374, 10, -4 },
{ 64053, 10, -4 },
{ 39021, 10, -4 },
{ 81653, 10, -4 },
{ 55963, 10, -4 },
{ 59053, 10, -4 },
{ 69053, 10, -4 },
{ 72144, 10, -4 },
{ 46453, 10, -4 },
{ 29511, 10, -4 },
{ 64053, 10, -4 },
{ 2, 10, 0 },
{ 2642, 10, -3 },
{ 32601, 10, -4 },
{ 72714, 10, -4 },
{ 55393, 10, -4 },
{ 72714, 10, -4 },
{ 55393, 10, -4 },
{ 64053, 10, -4 },
{ 81653, 10, -4 },
{ 90714, 10, -4 },
{ 90714, 10, -4 },
{ 54993, 10, -4 },
{ 52989, 10, -4 },
{ 59701, 10, -4 },
{ 68405, 10, -4 },
{ 75118, 10, -4 },
{ 77808, 10, -4 },
{ 75244, 10, -4 },
{ 4031, 10, -3 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 20524, 10, -4 },
{ 24504, 10, -4 },
{ 32317, 10, -4 },
{ 38497, 10, -4 },
{ 34517, 10, -4 },
{ 26704, 10, -4 },
{ 50024, 10, -4 },
{ 50024, 10, -4 },
{ 64053, 10, -4 },
{ 81581, 10, -4 },
{ 96071, 10, -4 },
{ 96071, 10, -4 }
},
y {
{ -2224, 10, -4 },
{ -2224, 10, -4 },
{ -2224, 10, -4 },
{ -523, 10, -3 },
{ -12224, 10, -4 },
{ -21703, 10, -4 },
{ 743, 10, -3 },
{ -18102, 10, -4 },
{ -27612, 10, -4 },
{ -27612, 10, -4 },
{ -18102, 10, -4 },
{ -15011, 10, -4 },
{ -18612, 10, -4 },
{ 7776, 10, -4 },
{ -15522, 10, -4 },
{ -28123, 10, -4 },
{ -9102, 10, -4 },
{ 12776, 10, -4 },
{ 12776, 10, -4 },
{ 22776, 10, -4 },
{ 22776, 10, -4 },
{ 27776, 10, -4 },
{ 28123, 10, -4 },
{ 12568, 10, -4 },
{ 22984, 10, -4 },
{ -11978, 10, -4 },
{ -28901, 10, -4 },
{ -33778, 10, -4 },
{ -33778, 10, -4 },
{ -28901, 10, -4 },
{ -20623, 10, -4 },
{ -12732, 10, -4 },
{ -27767, 10, -4 },
{ -9626, 10, -4 },
{ -13606, 10, -4 },
{ -21419, 10, -4 },
{ -26207, 10, -4 },
{ -3402, 10, -3 },
{ -30039, 10, -4 },
{ -11018, 10, -4 },
{ -3205, 10, -4 },
{ -7186, 10, -4 },
{ 9676, 10, -4 },
{ 25876, 10, -4 },
{ 33976, 10, -4 },
{ 34323, 10, -4 },
{ 9448, 10, -4 },
{ 26105, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
14,
14,
18,
19,
20,
20,
21,
23,
24
},
aid2 {
18,
24,
12,
18,
19,
20,
21,
22,
23,
22,
25,
25
}
}
}
}
}
},
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 { 594, 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 4
},
{
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 '00000371E07B30004000000000000000000000000001600000003C40
00000000000000B1F000001E04104000000CA8C1DE043EC1F2C81002A80335775470C280303102
2008D83DB864980860F2C091B1942008609400C8C8071881800E00000080000201000000010000
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-tert-butyl-1-(8-quinolylsulfonyl)pyrrolidine-2-carb
oxamide"
},
{
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-tert-butyl-1-(8-quinolinylsulfonyl)-2-pyrrolidineca
rboxamide"
},
{
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-tert-butyl-1-quinolin-8-ylsulf
onylpyrrolidine-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-tert-butyl-1-quinolin-8-ylsulfonylpyrrolidine-2-car
boxamide"
},
{
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-tert-butyl-1-quinolin-8-ylsulfonyl-pyrrolidine-2-ca
rboxamide"
},
{
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-tert-butyl-1-(8-quinolylsulfonyl)pyrrolidine-2-carb
oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H23N3O3S/c1-18(2,3)20-17(22)14-9-6-12-21(14)25
(23,24)15-10-4-7-13-8-5-11-19-16(13)15/h4-5,7-8,10-11,14H,6,9,12H2,1-3H3,(H,20
,22)/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HJGKILFBTDZUIR-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "361.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C1CCCN1S(=O)(=O)C2=CC=CC3=C2N=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)[C@@H]1CCCN1S(=O)(=O)C2=CC=CC3=C2N=CC=C3"
},
{
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 "361.14601278"
}
},
count {
heavy-atom 25,
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
}
}
}