PC-Compounds ::= {
{
id {
id cid 56148231
},
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,
53
},
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,
h,
h,
h,
h
},
charge {
{
aid 6,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
6,
7,
8,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
12,
15,
4,
5,
19,
29,
20,
9,
9,
16,
20,
28,
18,
11,
13,
14,
30,
12,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
18,
22,
24,
25,
20,
21,
23,
21,
26,
27,
41,
23,
42,
43,
26,
44,
27,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
53
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 118923, 10, -4 },
{ 128923, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 2866, 10, -3 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 },
{ 129483, 10, -4 },
{ 137953, 10, -4 },
{ 135683, 10, -4 }
},
y {
{ 2183, 10, -3 },
{ -2817, 10, -3 },
{ 683, 10, -3 },
{ -3683, 10, -3 },
{ -1951, 10, -3 },
{ 3683, 10, -3 },
{ 3683, 10, -3 },
{ -817, 10, -3 },
{ 3183, 10, -3 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ -1317, 10, -3 },
{ 683, 10, -3 },
{ 2183, 10, -3 },
{ -2317, 10, -3 },
{ 183, 10, -3 },
{ 1683, 10, -3 },
{ 683, 10, -3 },
{ 183, 10, -3 },
{ -817, 10, -3 },
{ -2317, 10, -3 },
{ -1317, 10, -3 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ -3317, 10, -3 },
{ 2303, 10, -3 },
{ 2658, 10, -3 },
{ 2658, 10, -3 },
{ 12081, 10, -4 },
{ 12081, 10, -4 },
{ 272, 10, -2 },
{ 2493, 10, -3 },
{ 16461, 10, -4 },
{ 683, 10, -3 },
{ 63, 10, -3 },
{ 683, 10, -3 },
{ 1993, 10, -3 },
{ 373, 10, -3 },
{ -437, 10, -3 },
{ -197, 10, -3 },
{ -2627, 10, -3 },
{ -1007, 10, -3 },
{ -3437, 10, -3 },
{ -7801, 10, -4 },
{ -1627, 10, -3 },
{ -18539, 10, -4 },
{ -38539, 10, -4 },
{ -3627, 10, -3 },
{ -278, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
17,
17,
18,
19,
19,
22,
24,
25
},
aid2 {
18,
22,
24,
25,
21,
23,
21,
26,
27,
23,
26,
27
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 663, 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 0
},
{
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 7
},
{
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 '00000371E07B38006000000000000000000000000000000000003060
00000000000000014000001E04040000000D0885D804B2C18310400A890225525370C20000250A
1028881D0864CA082032E09591842108608600E8C9871C88008E10040040000001002008008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-isopentylsulfanyl-N-methyl-N-(4-methylsulfonylphenyl)-3-
nitro-benzamide"
},
{
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-methyl-4-(3-methylbutylthio)-N-(4-methylsulfonylphenyl)-
3-nitrobenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-4-(3-methylbutylsulfanyl)-N-(4-meth
ylsulfonylphenyl)-3-nitrobenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-4-(3-methylbutylsulfanyl)-N-(4-methylsulfonylphen
yl)-3-nitrobenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-4-(3-methylbutylsulfanyl)-N-(4-methylsulfonylphen
yl)-3-nitro-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(isoamylthio)-N-(4-mesylphenyl)-N-methyl-3-nitro-benzami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H24N2O5S2/c1-14(2)11-12-28-19-10-5-15(13-18(19
)22(24)25)20(23)21(3)16-6-8-17(9-7-16)29(4,26)27/h5-10,13-14H,11-12H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MGHPVNGESKYPII-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 { 42, 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 "436.11266422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H24N2O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)C2=CC=C(C=C2)S(=O)(=O)C)[N+
](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)C2=CC=C(C=C2)S(=O)(=O)C)[N+
](=O)[O-]"
},
{
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 { 134, 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 "436.11266422"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}