PC-Compounds ::= {
{
id {
id cid 76028085
},
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 {
s,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
3,
4,
7,
23,
16,
9,
15,
38,
10,
16,
40,
18,
43,
25,
27,
10,
11,
28,
12,
29,
13,
30,
31,
14,
32,
33,
14,
34,
35,
36,
37,
16,
17,
39,
18,
19,
20,
21,
41,
22,
42,
22,
44,
45,
24,
25,
26,
46,
47,
27,
48,
49
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 10,
bottom 11,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 9,
bottom 12,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 16,
bottom 17,
below 39,
parity any,
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 {
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 45321, 10, -4 },
{ 65321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38048, 10, -4 },
{ 38048, 10, -4 },
{ 25124, 10, -4 },
{ 33107, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 49951, 10, -4 },
{ 86671, 10, -4 },
{ 86671, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 55321, 10, -4 }
},
y {
{ -106, 10, -2 },
{ 344, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ -6, 10, -2 },
{ -356, 10, -2 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ 14053, 10, -4 },
{ 34747, 10, -4 },
{ 19192, 10, -4 },
{ 29608, 10, -4 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ 144, 10, -2 },
{ 44, 10, -2 },
{ 194, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ 44, 10, -2 },
{ -206, 10, -2 },
{ -256, 10, -2 },
{ -256, 10, -2 },
{ -356, 10, -2 },
{ -406, 10, -2 },
{ 132, 10, -2 },
{ 356, 10, -2 },
{ 9263, 10, -4 },
{ 9356, 10, -4 },
{ 39444, 10, -4 },
{ 39537, 10, -4 },
{ 20253, 10, -4 },
{ 13355, 10, -4 },
{ 35445, 10, -4 },
{ 28547, 10, -4 },
{ 82, 10, -2 },
{ 132, 10, -2 },
{ 406, 10, -2 },
{ 256, 10, -2 },
{ -68, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 13, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -387, 10, -2 },
{ -468, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
15,
17,
17,
18,
19,
20,
21,
23,
23,
24,
26
},
aid2 {
25,
27,
11,
12,
17,
18,
19,
20,
21,
22,
22,
24,
25,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 635, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB0004000000000000000000000000000000000003C78
81000000000000B1C000001E04104000000C28C1DA043CC192C81002A80235775470C280303102
2008D8BDB864980860F2C0D5B1942008609600C8C8071C88808E00000000000200000000000000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl
)phenyl]pyridine-3-sulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl
)phenyl]-3-pyridinesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-oxo-2,4,4a,5,6,7,8,8a-octahyd
ro-1H-quinoxalin-2-yl)phenyl]pyridine-3-sulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl
)phenyl]pyridine-3-sulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-oxidanylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-quino
xalin-2-yl)phenyl]pyridine-3-sulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-keto-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-y
l)phenyl]pyridine-3-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H22N4O3S/c24-19-18(21-16-9-3-4-10-17(16)22-19)
14-7-1-2-8-15(14)23-27(25,26)13-6-5-11-20-12-13/h1-2,5-8,11-12,16-18,21,23H,3-
4,9-10H2,(H,22,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JDNRCAINWOOGLW-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 14, 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 "386.14126175"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H22N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC2C(C1)NC(C(=O)N2)C3=CC=CC=C3NS(=O)(=O)C4=CN=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC2C(C1)NC(C(=O)N2)C3=CC=CC=C3NS(=O)(=O)C4=CN=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 109, 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 "386.14126175"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}