PC-Compounds ::= {
{
id {
id cid 41043378
},
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,
s,
o,
o,
o,
o,
o,
n,
n,
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,
1,
1,
1,
2,
2,
3,
3,
4,
5,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
6,
7,
9,
26,
26,
29,
12,
13,
18,
20,
10,
11,
14,
17,
42,
12,
30,
31,
13,
32,
33,
15,
34,
16,
35,
17,
18,
36,
37,
38,
39,
40,
41,
20,
19,
21,
22,
21,
23,
24,
43,
25,
44,
25,
45,
46,
27,
28,
47,
29,
48,
49
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 15,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 16,
bottom 11,
below 35,
parity counterclockwise,
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 {
{ 45981, 10, -4 },
{ 54071, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 35981, 10, -4 },
{ 55981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80901, 10, -4 },
{ 80901, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 45981, 10, -4 },
{ 37891, 10, -4 },
{ 40981, 10, -4 },
{ 50981, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 40611, 10, -4 },
{ 80829, 10, -4 },
{ 80829, 10, -4 },
{ 95319, 10, -4 },
{ 95319, 10, -4 },
{ 31994, 10, -4 },
{ 37336, 10, -4 },
{ 54625, 10, -4 }
},
y {
{ -14806, 10, -4 },
{ -30684, 10, -4 },
{ 25194, 10, -4 },
{ 25194, 10, -4 },
{ -14806, 10, -4 },
{ -14806, 10, -4 },
{ -14806, 10, -4 },
{ 15194, 10, -4 },
{ -4806, 10, -4 },
{ 25194, 10, -4 },
{ 10194, 10, -4 },
{ 30194, 10, -4 },
{ 15194, 10, -4 },
{ 10194, 10, -4 },
{ 40194, 10, -4 },
{ 10194, 10, -4 },
{ 194, 10, -4 },
{ 15194, 10, -4 },
{ 10194, 10, -4 },
{ -4806, 10, -4 },
{ 194, 10, -4 },
{ 15541, 10, -4 },
{ -5152, 10, -4 },
{ 10402, 10, -4 },
{ -14, 10, -4 },
{ -24806, 10, -4 },
{ -30684, 10, -4 },
{ -40194, 10, -4 },
{ -40194, 10, -4 },
{ 24118, 10, -4 },
{ 3102, 10, -3 },
{ 5445, 10, -4 },
{ 5445, 10, -4 },
{ 33294, 10, -4 },
{ 18294, 10, -4 },
{ 40194, 10, -4 },
{ 46394, 10, -4 },
{ 40194, 10, -4 },
{ 15564, 10, -4 },
{ 7094, 10, -4 },
{ 4825, 10, -4 },
{ -1706, 10, -4 },
{ 2174, 10, -3 },
{ -11352, 10, -4 },
{ 13523, 10, -4 },
{ -3135, 10, -4 },
{ -28768, 10, -4 },
{ -4521, 10, -3 },
{ -4521, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
12,
13,
19,
19,
21,
22,
23,
24,
26,
27,
28
},
aid2 {
26,
29,
15,
16,
21,
22,
23,
24,
25,
25,
27,
28,
29
}
}
}
}
}
},
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 { 809, 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 8
},
{
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 '00000371E07B38006000000000000000000000000001200000003C40
8000000000000081C000001E04104000000C1CE5D806B2018340040A8C02A45240704301902408
104888198800C80A2032A09531872100208000B889C71989808E80000000001000000000000000
200000000000000000'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 "N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dioxo-2-naph
thyl]thiophene-2-sulfonamide"
},
{
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 "N-[3-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-1,4-dioxo-2-naph
thalenyl]-2-thiophenesulfonamide"
},
{
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 "N-[3-[(2S,6S)-2,6-dimethylmorpholin-4
-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide"
},
{
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 "N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dioxonaphtha
len-2-yl]thiophene-2-sulfonamide"
},
{
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 "N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,4-bis(oxidanyl
idene)naphthalen-2-yl]thiophene-2-sulfonamide"
},
{
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 "N-[3-[(2S,6S)-2,6-dimethylmorpholino]-1,4-diketo-2-naphthy
l]thiophene-2-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H20N2O5S2/c1-12-10-22(11-13(2)27-12)18-17(21-2
9(25,26)16-8-5-9-28-16)19(23)14-6-3-4-7-15(14)20(18)24/h3-9,12-13,21H,10-11H2,
1-2H3/t12-,13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KKZSFDBVMYHTQI-STQMWFEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.08136409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20N2O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CC(O1)C)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CN(C[C@@H](O1)C)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O
)C4=CC=CS4"
},
{
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 { 129, 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 "432.08136409"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}