PC-Compounds ::= {
{
id {
id cid 50897761
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
29
},
aid2 {
28,
3,
4,
6,
14,
13,
9,
11,
13,
17,
37,
15,
24,
10,
13,
30,
12,
31,
32,
12,
33,
34,
35,
36,
15,
16,
18,
19,
38,
21,
23,
20,
22,
20,
39,
40,
26,
27,
25,
41,
28,
42,
25,
43,
44,
29,
45,
46,
47,
48,
29,
49
},
order {
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 13,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 78916, 10, -4 },
{ 68916, 10, -4 },
{ 88916, 10, -4 },
{ 59236, 10, -4 },
{ 78916, 10, -4 },
{ 53884, 10, -4 },
{ 96516, 10, -4 },
{ 70826, 10, -4 },
{ 73916, 10, -4 },
{ 87006, 10, -4 },
{ 83916, 10, -4 },
{ 61316, 10, -4 },
{ 78916, 10, -4 },
{ 87576, 10, -4 },
{ 70256, 10, -4 },
{ 44374, 10, -4 },
{ 87576, 10, -4 },
{ 70256, 10, -4 },
{ 78916, 10, -4 },
{ 42294, 10, -4 },
{ 96516, 10, -4 },
{ 36942, 10, -4 },
{ 105577, 10, -4 },
{ 105577, 10, -4 },
{ 32784, 10, -4 },
{ 49726, 10, -4 },
{ 27431, 10, -4 },
{ 25352, 10, -4 },
{ 69856, 10, -4 },
{ 67852, 10, -4 },
{ 74564, 10, -4 },
{ 9267, 10, -3 },
{ 90106, 10, -4 },
{ 83268, 10, -4 },
{ 89981, 10, -4 },
{ 55173, 10, -4 },
{ 64887, 10, -4 },
{ 64887, 10, -4 },
{ 78916, 10, -4 },
{ 96444, 10, -4 },
{ 38231, 10, -4 },
{ 110934, 10, -4 },
{ 110934, 10, -4 },
{ 31495, 10, -4 },
{ 53874, 10, -4 },
{ 54333, 10, -4 },
{ 45577, 10, -4 },
{ 19456, 10, -4 }
},
y {
{ -28514, 10, -4 },
{ -1833, 10, -4 },
{ -1833, 10, -4 },
{ -1833, 10, -4 },
{ -4839, 10, -4 },
{ -11833, 10, -4 },
{ -21312, 10, -4 },
{ 7821, 10, -4 },
{ -1771, 10, -3 },
{ -27221, 10, -4 },
{ -1771, 10, -3 },
{ -27221, 10, -4 },
{ -1462, 10, -3 },
{ 8167, 10, -4 },
{ 13167, 10, -4 },
{ 13167, 10, -4 },
{ -18222, 10, -4 },
{ 23167, 10, -4 },
{ 23167, 10, -4 },
{ 28167, 10, -4 },
{ -844, 10, -3 },
{ 28514, 10, -4 },
{ -24913, 10, -4 },
{ 12959, 10, -4 },
{ 23375, 10, -4 },
{ -535, 10, -3 },
{ -1749, 10, -4 },
{ -21823, 10, -4 },
{ -12041, 10, -4 },
{ -11587, 10, -4 },
{ -2851, 10, -3 },
{ -33387, 10, -4 },
{ -20232, 10, -4 },
{ -12341, 10, -4 },
{ -33387, 10, -4 },
{ -2851, 10, -3 },
{ -27376, 10, -4 },
{ 10067, 10, -4 },
{ 26267, 10, -4 },
{ 34367, 10, -4 },
{ 34714, 10, -4 },
{ -30977, 10, -4 },
{ 9838, 10, -4 },
{ 26496, 10, -4 },
{ 715, 10, -4 },
{ -6356, 10, -4 },
{ 24, 10, -2 },
{ 2859, 10, -4 },
{ -10125, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
14,
14,
15,
16,
17,
17,
18,
18,
19,
21,
22,
23,
24,
26,
28
},
aid2 {
15,
24,
13,
15,
16,
18,
19,
21,
23,
20,
22,
20,
26,
25,
28,
25,
29,
29
}
}
}
}
}
},
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 { 698, 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 '00000371E07B30004400000000000000000000000001600000003C60
80000000000000B1F400001E06104000000C2AC1DE243EC1F2C81002A80335775470C280303107
2008D83DB866980860F2C193B1942008609400C8C8071881800E04000080020201000800010004
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-chloro-2-methyl-phenyl)-1-(8-quinolylsulfonyl)py
rrolidine-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-(5-chloro-2-methylphenyl)-1-(8-quinolinylsulfonyl)-
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-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-1-quinolin-8-ylsulfonylpy
rrolidine-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-(5-chloranyl-2-methyl-phenyl)-1-quinolin-8-ylsulfon
yl-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-chloro-2-methyl-phenyl)-1-(8-quinolylsulfonyl)py
rrolidine-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/C21H20ClN3O3S/c1-14-9-10-16(22)13-17(14)24-21(26)
18-7-4-12-25(18)29(27,28)19-8-2-5-15-6-3-11-23-20(15)19/h2-3,5-6,8-11,13,18H,4
,7,12H2,1H3,(H,24,26)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AKYGJQQKNQHYCE-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "429.0913904"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20ClN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.9"
},
{
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)Cl)NC(=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 "CC1=C(C=C(C=C1)Cl)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 "429.0913904"
}
},
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
}
}
}