PC-Compounds ::= {
{
id {
id cid 40943177
},
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,
54,
55,
56,
57,
58,
59,
60
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
19,
21,
21,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35
},
aid2 {
2,
3,
7,
23,
17,
20,
22,
12,
13,
14,
15,
17,
18,
20,
22,
16,
22,
49,
25,
26,
51,
14,
36,
37,
15,
38,
39,
40,
41,
42,
43,
19,
20,
44,
18,
45,
46,
21,
47,
48,
24,
25,
27,
28,
26,
29,
50,
30,
32,
52,
33,
53,
31,
54,
34,
55,
34,
56,
35,
57,
35,
58,
59,
60
},
order {
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 10,
top 19,
bottom 20,
below 44,
parity clockwise,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 117, 10, -1 },
{ 124419, 10, -4 },
{ 10958, 10, -3 },
{ 93257, 10, -4 },
{ 58772, 10, -4 },
{ 84892, 10, -4 },
{ 110295, 10, -4 },
{ 96887, 10, -4 },
{ 73701, 10, -4 },
{ 67094, 10, -4 },
{ 46783, 10, -4 },
{ 100518, 10, -4 },
{ 113369, 10, -4 },
{ 93813, 10, -4 },
{ 106665, 10, -4 },
{ 59674, 10, -4 },
{ 90183, 10, -4 },
{ 80405, 10, -4 },
{ 49889, 10, -4 },
{ 63758, 10, -4 },
{ 46783, 10, -4 },
{ 75763, 10, -4 },
{ 123704, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 12063, 10, -3 },
{ 133482, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 127334, 10, -4 },
{ 140186, 10, -4 },
{ 2, 10, 0 },
{ 137112, 10, -4 },
{ 10285, 10, -3 },
{ 95265, 10, -4 },
{ 117178, 10, -4 },
{ 118848, 10, -4 },
{ 90005, 10, -4 },
{ 88334, 10, -4 },
{ 104332, 10, -4 },
{ 111917, 10, -4 },
{ 58059, 10, -4 },
{ 82738, 10, -4 },
{ 75153, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 66436, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 114568, 10, -4 },
{ 135387, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 125429, 10, -4 },
{ 146248, 10, -4 },
{ 14631, 10, -4 },
{ 141269, 10, -4 }
},
y {
{ 26134, 10, -4 },
{ 1943, 10, -3 },
{ 32839, 10, -4 },
{ -13061, 10, -4 },
{ 863, 10, -4 },
{ -22737, 10, -4 },
{ 18714, 10, -4 },
{ 3875, 10, -4 },
{ -8869, 10, -4 },
{ -23639, 10, -4 },
{ -44597, 10, -4 },
{ 20811, 10, -4 },
{ 9199, 10, -4 },
{ 13391, 10, -4 },
{ 1779, 10, -4 },
{ -16935, 10, -4 },
{ -3545, 10, -4 },
{ -1449, 10, -4 },
{ -18997, 10, -4 },
{ -7806, 10, -4 },
{ -28502, 10, -4 },
{ -18654, 10, -4 },
{ 33554, 10, -4 },
{ -3155, 10, -3 },
{ -3655, 10, -3 },
{ -4155, 10, -3 },
{ 4307, 10, -3 },
{ 31458, 10, -4 },
{ -2655, 10, -3 },
{ -4655, 10, -3 },
{ -3155, 10, -3 },
{ 5049, 10, -3 },
{ 38878, 10, -4 },
{ -4155, 10, -3 },
{ 48394, 10, -4 },
{ 26555, 10, -4 },
{ 24105, 10, -4 },
{ 4306, 10, -4 },
{ 121, 10, -2 },
{ 18283, 10, -4 },
{ 1049, 10, -3 },
{ -3966, 10, -4 },
{ -1516, 10, -4 },
{ -22921, 10, -4 },
{ 4296, 10, -4 },
{ 1846, 10, -4 },
{ -128, 10, -2 },
{ -18123, 10, -4 },
{ -29804, 10, -4 },
{ -3655, 10, -3 },
{ -5049, 10, -3 },
{ 4437, 10, -3 },
{ 25558, 10, -4 },
{ -20349, 10, -4 },
{ -52749, 10, -4 },
{ -2845, 10, -3 },
{ 5639, 10, -3 },
{ 37578, 10, -4 },
{ -4465, 10, -3 },
{ 52994, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
16,
21,
21,
23,
23,
24,
24,
26,
27,
28,
29,
30,
31,
32,
33
},
aid2 {
25,
26,
19,
24,
25,
27,
28,
26,
29,
30,
32,
33,
31,
34,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 923, 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 6
},
{
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 2
},
{
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 6
},
{
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 '00000371E07BB800400000000000000000000000000162C000003C60
8000000000005801F400001E04104000000C28C1DE043DC1F3C99002A80335775470C280303102
2008D9B9B864988860F2C091B1942008689722C8C8071889C08E80000000000200000000000000
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 "(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl]
-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione"
},
{
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 "(5S)-3-[2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl]-
5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione"
},
{
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 "(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo
ethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione"
},
{
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 "(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-
5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione"
},
{
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 "(5S)-5-(1H-indol-3-ylmethyl)-3-[2-oxidanylidene-2-[4-(phen
ylsulfonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione"
},
{
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 "(5S)-3-[2-(4-besylpiperazino)-2-keto-ethyl]-5-(1H-indol-3-
ylmethyl)hydantoin"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H25N5O5S/c30-22(27-10-12-28(13-11-27)35(33,34)
18-6-2-1-3-7-18)16-29-23(31)21(26-24(29)32)14-17-15-25-20-9-5-4-8-19(17)20/h1-
9,15,21,25H,10-14,16H2,(H,26,32)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DEIAIICLLXLSGA-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "495.15764009"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25N5O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1C(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O)
C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1C(=O)CN2C(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)S(=O
)(=O)C5=CC=CC=C5"
},
{
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 { 131, 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 "495.15764009"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}