PC-Compounds ::= {
{
id {
id cid 2156586
},
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
},
element {
cl,
s,
s,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
22,
25,
26,
26,
27,
27,
28
},
aid2 {
24,
8,
14,
25,
28,
23,
9,
10,
29,
15,
23,
40,
8,
10,
12,
9,
11,
13,
18,
19,
16,
30,
17,
33,
15,
31,
32,
34,
35,
17,
36,
37,
20,
38,
21,
39,
24,
43,
24,
44,
23,
25,
41,
42,
26,
27,
45,
28,
46,
47
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 92619, 10, -4 },
{ 49889, 10, -4 },
{ 4869, 10, -3 },
{ 52531, 10, -4 },
{ 46783, 10, -4 },
{ 39639, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 43211, 10, -4 },
{ 46318, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 36067, 10, -4 },
{ 42746, 10, -4 },
{ 82619, 10, -4 },
{ 39174, 10, -4 },
{ 3331, 10, -3 },
{ 39202, 10, -4 },
{ 48707, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 2866, 10, -3 },
{ 51787, 10, -4 },
{ 50143, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 33572, 10, -4 },
{ 30598, 10, -4 },
{ 32242, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 2711, 10, -3 },
{ 37296, 10, -4 },
{ 53729, 10, -4 }
},
y {
{ -35318, 10, -4 },
{ -17766, 10, -4 },
{ 36152, 10, -4 },
{ 18193, 10, -4 },
{ -43366, 10, -4 },
{ 6625, 10, -4 },
{ -30318, 10, -4 },
{ -27271, 10, -4 },
{ -35318, 10, -4 },
{ -40319, 10, -4 },
{ -35318, 10, -4 },
{ -25318, 10, -4 },
{ -45319, 10, -4 },
{ -10323, 10, -4 },
{ -818, 10, -4 },
{ -30318, 10, -4 },
{ -40319, 10, -4 },
{ -43979, 10, -4 },
{ -26658, 10, -4 },
{ -43979, 10, -4 },
{ -26658, 10, -4 },
{ 23574, 10, -4 },
{ 16131, 10, -4 },
{ -35318, 10, -4 },
{ 33079, 10, -4 },
{ 41179, 10, -4 },
{ 49259, 10, -4 },
{ 46152, 10, -4 },
{ -49259, 10, -4 },
{ -19118, 10, -4 },
{ -7403, 10, -4 },
{ -15202, 10, -4 },
{ -51518, 10, -4 },
{ -3738, 10, -4 },
{ 4061, 10, -4 },
{ -27218, 10, -4 },
{ -43418, 10, -4 },
{ -49348, 10, -4 },
{ -21289, 10, -4 },
{ 5347, 10, -4 },
{ 26494, 10, -4 },
{ 18694, 10, -4 },
{ -49348, 10, -4 },
{ -21289, 10, -4 },
{ 4119, 10, -3 },
{ 55159, 10, -4 },
{ 49788, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
7,
7,
7,
8,
10,
11,
11,
12,
13,
16,
18,
19,
20,
21,
25,
26,
27
},
aid2 {
25,
28,
9,
10,
8,
10,
12,
9,
13,
18,
19,
16,
17,
17,
20,
21,
24,
24,
26,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 515, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07B20006400000000000000000000000001624000003060
0000000000005801FC00001E06100000000C0AC5DE24B0C1F2C99008AC03257254008380A0210F
304899BD3866980820F2E1979184200C609600E8C8071888C00E04000000000200000800000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-
(2-thienyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]thio]ethyl]-2-thio
phen-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulf
anyl]ethyl]-2-thiophen-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-
thiophen-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-
thiophen-2-yl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]thio]ethyl]-2-(2-t
hienyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H19ClN2OS2/c23-16-9-7-15(8-10-16)21-22(18-5-1-
2-6-19(18)25-21)28-13-11-24-20(26)14-17-4-3-12-27-17/h1-10,12,25H,11,13-14H2,(
H,24,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HXVDUBSCRLLWST-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 55, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.0627333"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H19ClN2OS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)SCCNC(=O)CC4=CC=CS4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)SCCNC(=O)CC4=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 "2021.10.14"
},
value fval { 984, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.0627333"
}
},
count {
heavy-atom 28,
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
}
}
}