PC-Compounds ::= {
{
id {
id cid 70638131
},
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
},
element {
s,
o,
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,
h,
h,
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,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25
},
aid2 {
15,
16,
26,
50,
27,
51,
26,
27,
10,
11,
13,
10,
12,
33,
10,
14,
34,
18,
19,
43,
28,
12,
29,
30,
31,
32,
35,
36,
37,
15,
38,
39,
40,
41,
17,
19,
18,
20,
21,
42,
22,
44,
23,
45,
23,
46,
47,
25,
26,
48,
27,
49
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 7,
bottom 8,
below 28,
parity any,
type tetrahedral
},
planar {
left 24,
ltop 26,
lbottom 48,
right 25,
rtop 49,
rbottom 27,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 35259, 10, -4 },
{ 60021, 10, -4 },
{ 16719, 10, -4 },
{ 5136, 10, -3 },
{ 2538, 10, -3 },
{ 55178, 10, -4 },
{ 70558, 10, -4 },
{ 57935, 10, -4 },
{ 32152, 10, -4 },
{ 61042, 10, -4 },
{ 6107, 10, -3 },
{ 70575, 10, -4 },
{ 45178, 10, -4 },
{ 4815, 10, -3 },
{ 45044, 10, -4 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 427, 10, -2 },
{ 3404, 10, -3 },
{ 5136, 10, -3 },
{ 2538, 10, -3 },
{ 54917, 10, -4 },
{ 63602, 10, -4 },
{ 55706, 10, -4 },
{ 7674, 10, -3 },
{ 71875, 10, -4 },
{ 75568, 10, -4 },
{ 62076, 10, -4 },
{ 45189, 10, -4 },
{ 38978, 10, -4 },
{ 45168, 10, -4 },
{ 47945, 10, -4 },
{ 42012, 10, -4 },
{ 45249, 10, -4 },
{ 51182, 10, -4 },
{ 44188, 10, -4 },
{ 34078, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 427, 10, -2 },
{ 3404, 10, -3 },
{ 6539, 10, -3 },
{ 1135, 10, -3 }
},
y {
{ 33752, 10, -4 },
{ 10871, 10, -3 },
{ 11371, 10, -3 },
{ 12371, 10, -3 },
{ 9871, 10, -3 },
{ 64988, 10, -4 },
{ 59961, 10, -4 },
{ 47382, 10, -4 },
{ 8153, 10, -4 },
{ 56887, 10, -4 },
{ 73068, 10, -4 },
{ 69961, 10, -4 },
{ 65005, 10, -4 },
{ 4532, 10, -3 },
{ 35815, 10, -4 },
{ 24247, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 162, 10, -2 },
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 10871, 10, -3 },
{ 11371, 10, -3 },
{ 11371, 10, -3 },
{ 10871, 10, -3 },
{ 55928, 10, -4 },
{ 78727, 10, -4 },
{ 76177, 10, -4 },
{ 69302, 10, -4 },
{ 76023, 10, -4 },
{ 56308, 10, -4 },
{ 42767, 10, -4 },
{ 71205, 10, -4 },
{ 65016, 10, -4 },
{ 58805, 10, -4 },
{ 51516, 10, -4 },
{ 46193, 10, -4 },
{ 29618, 10, -4 },
{ 34941, 10, -4 },
{ 162, 10, -2 },
{ 2259, 10, -4 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 10251, 10, -3 },
{ 11991, 10, -3 },
{ 11181, 10, -3 },
{ 11061, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
16,
16,
17,
17,
18,
20,
21,
22
},
aid2 {
18,
19,
8,
17,
19,
18,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 408, 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 5
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB800400000000000000000000000000162C000003000
0000000000005801F000001E04100800000C08C5DE04BFC9F3C99208A80334F74C00828020310A
3008D9BC3864D88864E2E0919194300C689002E8D9871080800E00000000000200000000000000
040000000000000000'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 "fumaric
acid;N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1-methyl-imidazolidin-2-amine"
},
{
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 "(E)-2-butenedioic
acid;N-[2-(1H-indol-3-ylthio)ethyl]-1-methyl-2-imidazolidinamine"
},
{
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 "(E)-but-2-enedioic
acid;N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1-methylimidazolidin-2-
amine"
},
{
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 "(E)-but-2-enedioic
acid;N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1-methylimidazolidin-2-amine"
},
{
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 "(E)-but-2-enedioic
acid;N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1-methyl-imidazolidin-2-amine"
},
{
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 "fumaric
acid;2-(1H-indol-3-ylthio)ethyl-(1-methylimidazolidin-2-yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H20N4S.C4H4O4/c1-18-8-6-15-14(18)16-7-9-19-13-
10-17-12-5-3-2-4-11(12)13;5-3(6)1-2-4(7)8/h2-5,10,14-17H,6-9H2,1H3;1-2H,(H,5,6
)(H,7,8)/b;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YYPBIYOZBDKGRX-WLHGVMLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.15182643"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H24N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCNC1NCCSC2=CNC3=CC=CC=C32.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCNC1NCCSC2=CNC3=CC=CC=C32.C(=C/C(=O)O)\C(=O)O"
},
{
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 { 143, 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 "392.15182643"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}