PC-Compounds ::= {
{
id {
id cid 49830234
},
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
},
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,
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,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
2,
3,
5,
13,
12,
8,
10,
12,
16,
37,
14,
25,
9,
12,
30,
11,
31,
32,
11,
33,
34,
35,
36,
14,
15,
17,
18,
38,
19,
21,
20,
22,
20,
39,
23,
24,
40,
27,
41,
26,
42,
29,
43,
44,
28,
45,
26,
46,
47,
28,
48,
49,
50,
51,
52
},
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 30,
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
},
conformers {
{
x {
{ 73564, 10, -4 },
{ 63564, 10, -4 },
{ 83564, 10, -4 },
{ 53884, 10, -4 },
{ 73564, 10, -4 },
{ 48532, 10, -4 },
{ 91164, 10, -4 },
{ 65474, 10, -4 },
{ 68564, 10, -4 },
{ 81654, 10, -4 },
{ 78564, 10, -4 },
{ 55963, 10, -4 },
{ 73564, 10, -4 },
{ 82224, 10, -4 },
{ 64904, 10, -4 },
{ 39021, 10, -4 },
{ 82224, 10, -4 },
{ 64904, 10, -4 },
{ 36942, 10, -4 },
{ 73564, 10, -4 },
{ 3159, 10, -3 },
{ 91164, 10, -4 },
{ 44374, 10, -4 },
{ 27431, 10, -4 },
{ 100224, 10, -4 },
{ 100224, 10, -4 },
{ 22079, 10, -4 },
{ 2, 10, 0 },
{ 42294, 10, -4 },
{ 64504, 10, -4 },
{ 62499, 10, -4 },
{ 69212, 10, -4 },
{ 87318, 10, -4 },
{ 84754, 10, -4 },
{ 77916, 10, -4 },
{ 84628, 10, -4 },
{ 49821, 10, -4 },
{ 59534, 10, -4 },
{ 59534, 10, -4 },
{ 73564, 10, -4 },
{ 32879, 10, -4 },
{ 91092, 10, -4 },
{ 47659, 10, -4 },
{ 50122, 10, -4 },
{ 26142, 10, -4 },
{ 105582, 10, -4 },
{ 105582, 10, -4 },
{ 17472, 10, -4 },
{ 14103, 10, -4 },
{ 48359, 10, -4 },
{ 41005, 10, -4 },
{ 3623, 10, -3 }
},
y {
{ -2402, 10, -4 },
{ -2402, 10, -4 },
{ -2402, 10, -4 },
{ -5408, 10, -4 },
{ -12402, 10, -4 },
{ -2188, 10, -3 },
{ 7252, 10, -4 },
{ -18279, 10, -4 },
{ -2779, 10, -3 },
{ -18279, 10, -4 },
{ -2779, 10, -3 },
{ -15189, 10, -4 },
{ 7598, 10, -4 },
{ 12598, 10, -4 },
{ 12598, 10, -4 },
{ -1879, 10, -3 },
{ 22598, 10, -4 },
{ 22598, 10, -4 },
{ -9009, 10, -4 },
{ 27598, 10, -4 },
{ -25482, 10, -4 },
{ 27945, 10, -4 },
{ -2318, 10, -4 },
{ -5919, 10, -4 },
{ 1239, 10, -3 },
{ 22807, 10, -4 },
{ -22392, 10, -4 },
{ -1261, 10, -3 },
{ 7464, 10, -4 },
{ -12156, 10, -4 },
{ -29079, 10, -4 },
{ -33956, 10, -4 },
{ -20801, 10, -4 },
{ -1291, 10, -3 },
{ -33956, 10, -4 },
{ -29079, 10, -4 },
{ -27945, 10, -4 },
{ 9498, 10, -4 },
{ 25698, 10, -4 },
{ 33798, 10, -4 },
{ -31546, 10, -4 },
{ 34145, 10, -4 },
{ -7575, 10, -4 },
{ 5, 10, -4 },
{ 146, 10, -4 },
{ 927, 10, -3 },
{ 25927, 10, -4 },
{ -2654, 10, -3 },
{ -10694, 10, -4 },
{ 8753, 10, -4 },
{ 13528, 10, -4 },
{ 6175, 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,
16,
16,
17,
17,
18,
19,
21,
22,
24,
25,
27
},
aid2 {
14,
25,
12,
14,
15,
17,
18,
19,
21,
20,
22,
20,
24,
27,
26,
28,
26,
28
}
}
}
}
}
},
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 { 677, 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
80000000000000B1F400001E04104000000C28C1DE043EC1F2C81002A80335775470C280303102
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-(2-ethylphenyl)-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-ethylphenyl)-1-(8-quinolinylsulfonyl)-2-pyrrolid
inecarboxamide"
},
{
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-ethylphenyl)-1-quinolin-8-ylsulfon
ylpyrrolidine-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-ethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-
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-ethylphenyl)-1-quinolin-8-ylsulfonyl-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-ethylphenyl)-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/C22H23N3O3S/c1-2-16-8-3-4-11-18(16)24-22(26)19-12
-7-15-25(19)29(27,28)20-13-5-9-17-10-6-14-23-21(17)20/h3-6,8-11,13-14,19H,2,7,
12,15H2,1H3,(H,24,26)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PKWIYWNVKISJMW-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "409.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=CC=C1NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=CC=C1NC(=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 "409.14601278"
}
},
count {
heavy-atom 29,
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
}
}
}