PC-Compounds ::= {
{
id {
id cid 51439781
},
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,
61,
62,
63,
64,
65,
66
},
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,
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,
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,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
26,
27,
27,
27,
28,
28,
29,
30,
31,
32,
32,
32,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
2,
3,
7,
17,
22,
25,
33,
12,
13,
22,
25,
27,
18,
25,
52,
26,
33,
62,
29,
30,
61,
14,
38,
39,
15,
40,
41,
16,
42,
43,
16,
44,
45,
46,
47,
20,
23,
19,
22,
48,
21,
49,
50,
28,
32,
24,
30,
26,
51,
29,
34,
31,
33,
53,
54,
31,
55,
35,
56,
57,
58,
59,
60,
36,
63,
37,
64,
37,
65,
66
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 9,
top 19,
bottom 22,
below 48,
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,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 129851, 10, -4 },
{ 122431, 10, -4 },
{ 137271, 10, -4 },
{ 58772, 10, -4 },
{ 84892, 10, -4 },
{ 93257, 10, -4 },
{ 136555, 10, -4 },
{ 73701, 10, -4 },
{ 67094, 10, -4 },
{ 96887, 10, -4 },
{ 46783, 10, -4 },
{ 146333, 10, -4 },
{ 133482, 10, -4 },
{ 153037, 10, -4 },
{ 140186, 10, -4 },
{ 149964, 10, -4 },
{ 123147, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 126221, 10, -4 },
{ 46783, 10, -4 },
{ 63758, 10, -4 },
{ 113369, 10, -4 },
{ 3732, 10, -3 },
{ 75763, 10, -4 },
{ 106665, 10, -4 },
{ 80405, 10, -4 },
{ 119517, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 109739, 10, -4 },
{ 135999, 10, -4 },
{ 90183, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 144001, 10, -4 },
{ 151585, 10, -4 },
{ 129673, 10, -4 },
{ 128002, 10, -4 },
{ 156846, 10, -4 },
{ 158517, 10, -4 },
{ 142518, 10, -4 },
{ 134934, 10, -4 },
{ 156105, 10, -4 },
{ 150191, 10, -4 },
{ 58059, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 111463, 10, -4 },
{ 66436, 10, -4 },
{ 82738, 10, -4 },
{ 75153, 10, -4 },
{ 121422, 10, -4 },
{ 58819, 10, -4 },
{ 105582, 10, -4 },
{ 134699, 10, -4 },
{ 142061, 10, -4 },
{ 137298, 10, -4 },
{ 48709, 10, -4 },
{ 94981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 20328, 10, -4 },
{ 27033, 10, -4 },
{ 13624, 10, -4 },
{ 6669, 10, -4 },
{ -16931, 10, -4 },
{ -7255, 10, -4 },
{ 27748, 10, -4 },
{ -3063, 10, -4 },
{ -17833, 10, -4 },
{ 9681, 10, -4 },
{ -38791, 10, -4 },
{ 25652, 10, -4 },
{ 37264, 10, -4 },
{ 33072, 10, -4 },
{ 44684, 10, -4 },
{ 42588, 10, -4 },
{ 12909, 10, -4 },
{ -11129, 10, -4 },
{ -13191, 10, -4 },
{ 3393, 10, -4 },
{ -22696, 10, -4 },
{ -2, 10, -1 },
{ 15005, 10, -4 },
{ -25744, 10, -4 },
{ -12848, 10, -4 },
{ 7585, 10, -4 },
{ 4357, 10, -4 },
{ -4027, 10, -4 },
{ -35744, 10, -4 },
{ -30744, 10, -4 },
{ -1931, 10, -4 },
{ 1297, 10, -4 },
{ 2261, 10, -4 },
{ -20744, 10, -4 },
{ -40744, 10, -4 },
{ -25744, 10, -4 },
{ -35744, 10, -4 },
{ 19908, 10, -4 },
{ 22358, 10, -4 },
{ 42156, 10, -4 },
{ 34363, 10, -4 },
{ 2818, 10, -3 },
{ 35973, 10, -4 },
{ 50429, 10, -4 },
{ 47979, 10, -4 },
{ 4344, 10, -3 },
{ 48784, 10, -4 },
{ -17115, 10, -4 },
{ -6994, 10, -4 },
{ -12317, 10, -4 },
{ 20904, 10, -4 },
{ -23998, 10, -4 },
{ 10102, 10, -4 },
{ 7652, 10, -4 },
{ -9927, 10, -4 },
{ -30744, 10, -4 },
{ -6531, 10, -4 },
{ -4766, 10, -4 },
{ -3, 10, -4 },
{ 7359, 10, -4 },
{ -44684, 10, -4 },
{ 15581, 10, -4 },
{ -14544, 10, -4 },
{ -46944, 10, -4 },
{ -22644, 10, -4 },
{ -38844, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
17,
17,
18,
20,
21,
21,
23,
24,
24,
26,
28,
29,
34,
35,
36
},
aid2 {
29,
30,
20,
23,
19,
28,
24,
30,
26,
29,
34,
31,
31,
35,
36,
37,
37
}
}
}
}
}
},
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 { 978, 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 3
},
{
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 '00000371E07BB800400000000000000000000000000162C000003C60
8000000000005801F400001E04104000000C28C1DE043FC1F3C99002A80335775470C280303102
2008D9B9B864988860F2C091B194200C689722C8C8071889C08E88000000200600001000000040
0C0000000000000000'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 "2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-y
l]-N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]acetamide"
},
{
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 "2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl
]-N-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]acetamide"
},
{
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 "2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimi
dazolidin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide"
},
{
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 "2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl
]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide"
},
{
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 "2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-bis(oxidanylidene)imid
azolidin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)ethanamide"
},
{
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 "2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-diketo-imidazolidin-1-
yl]-N-(4-methyl-3-piperidinosulfonyl-phenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H29N5O5S/c1-17-9-10-19(14-23(17)37(35,36)30-11
-5-2-6-12-30)28-24(32)16-31-25(33)22(29-26(31)34)13-18-15-27-21-8-4-3-7-20(18)
21/h3-4,7-10,14-15,22,27H,2,5-6,11-13,16H2,1H3,(H,28,32)(H,29,34)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YVGSZVMMDPEYPS-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "523.18894022"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H29N5O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)S(
=O)(=O)N5CCCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC(=O)CN2C(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C
43)S(=O)(=O)N5CCCCC5"
},
{
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 { 14, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.18894022"
}
},
count {
heavy-atom 37,
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
}
}
}