PC-Compounds ::= {
{
id {
id cid 41093023
},
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,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
21,
21,
23,
23,
24,
24,
24,
25,
25,
26,
27,
28,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35
},
aid2 {
2,
3,
7,
18,
20,
22,
29,
12,
13,
20,
22,
24,
16,
22,
47,
26,
27,
53,
28,
29,
55,
14,
36,
37,
15,
38,
39,
15,
40,
41,
42,
43,
17,
20,
44,
19,
45,
46,
23,
25,
21,
27,
26,
31,
28,
48,
29,
49,
50,
30,
51,
33,
52,
32,
32,
56,
34,
54,
57,
35,
58,
35,
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,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 9,
top 17,
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 {
{ 129851, 10, -4 },
{ 137271, 10, -4 },
{ 122431, 10, -4 },
{ 58772, 10, -4 },
{ 84892, 10, -4 },
{ 93257, 10, -4 },
{ 136555, 10, -4 },
{ 73701, 10, -4 },
{ 67094, 10, -4 },
{ 46783, 10, -4 },
{ 96887, 10, -4 },
{ 146499, 10, -4 },
{ 134493, 10, -4 },
{ 150582, 10, -4 },
{ 143162, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 123147, 10, -4 },
{ 46783, 10, -4 },
{ 63758, 10, -4 },
{ 3732, 10, -3 },
{ 75763, 10, -4 },
{ 113369, 10, -4 },
{ 80405, 10, -4 },
{ 126221, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 106665, 10, -4 },
{ 90183, 10, -4 },
{ 119517, 10, -4 },
{ 2866, 10, -3 },
{ 109739, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 145199, 10, -4 },
{ 152392, 10, -4 },
{ 131981, 10, -4 },
{ 128593, 10, -4 },
{ 155946, 10, -4 },
{ 154235, 10, -4 },
{ 147777, 10, -4 },
{ 139526, 10, -4 },
{ 58059, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 66436, 10, -4 },
{ 111463, 10, -4 },
{ 82738, 10, -4 },
{ 75153, 10, -4 },
{ 132283, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 94981, 10, -4 },
{ 121422, 10, -4 },
{ 105582, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 21411, 10, -4 },
{ 14707, 10, -4 },
{ 28115, 10, -4 },
{ 7751, 10, -4 },
{ -15848, 10, -4 },
{ -6172, 10, -4 },
{ 28831, 10, -4 },
{ -198, 10, -3 },
{ -1675, 10, -3 },
{ -37708, 10, -4 },
{ 10764, 10, -4 },
{ 27769, 10, -4 },
{ 38616, 10, -4 },
{ 36897, 10, -4 },
{ 43601, 10, -4 },
{ -10046, 10, -4 },
{ -12108, 10, -4 },
{ 13991, 10, -4 },
{ -21613, 10, -4 },
{ -918, 10, -4 },
{ -24661, 10, -4 },
{ -11765, 10, -4 },
{ 16087, 10, -4 },
{ 544, 10, -3 },
{ 4476, 10, -4 },
{ -34661, 10, -4 },
{ -29661, 10, -4 },
{ 8668, 10, -4 },
{ 3344, 10, -4 },
{ -2944, 10, -4 },
{ -19661, 10, -4 },
{ -848, 10, -4 },
{ -39661, 10, -4 },
{ -24661, 10, -4 },
{ -34661, 10, -4 },
{ 21706, 10, -4 },
{ 25842, 10, -4 },
{ 44284, 10, -4 },
{ 3671, 10, -3 },
{ 33788, 10, -4 },
{ 41907, 10, -4 },
{ 47742, 10, -4 },
{ 48623, 10, -4 },
{ -16032, 10, -4 },
{ -5912, 10, -4 },
{ -11235, 10, -4 },
{ -22915, 10, -4 },
{ 21987, 10, -4 },
{ 11184, 10, -4 },
{ 8734, 10, -4 },
{ 3176, 10, -4 },
{ -29661, 10, -4 },
{ -43601, 10, -4 },
{ -13461, 10, -4 },
{ 16664, 10, -4 },
{ -8844, 10, -4 },
{ -5449, 10, -4 },
{ -45861, 10, -4 },
{ -21561, 10, -4 },
{ -37761, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
16,
18,
18,
19,
19,
21,
21,
23,
25,
26,
28,
30,
31,
33,
34
},
aid2 {
26,
27,
17,
23,
25,
21,
27,
26,
31,
28,
30,
33,
32,
32,
34,
35,
35
}
}
}
}
}
},
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 { 931, 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 '00000371E07BB800400000000000000000000000000162C580003060
0000000000005801F400001E04104000000C28C1DE043DC1F3C99002A80335775470C280303102
2008D9B9B864988860F2C091B194200C689722C8C8071889C08E80000000200200000000000040
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 "2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-y
l]-N-(3-pyrrolidin-1-ylsulfonylphenyl)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-[3-(1-pyrrolidinylsulfonyl)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-(3-pyrrolidin-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-(3-pyrrolidin-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-(3-pyrrolidin-1-ylsulfonylphenyl)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-(3-pyrrolidinosulfonylphenyl)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/C24H25N5O5S/c30-22(26-17-6-5-7-18(13-17)35(33,34)
28-10-3-4-11-28)15-29-23(31)21(27-24(29)32)12-16-14-25-20-9-2-1-8-19(16)20/h1-
2,5-9,13-14,21,25H,3-4,10-12,15H2,(H,26,30)(H,27,32)/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 "CVAGZPSWDFHIPH-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 { 18, 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 "C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C(=O)C(NC3=O)CC4=C
NC5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C(=O)[C@@H](NC3=O)
CC4=CNC5=CC=CC=C54"
},
{
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 "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
}
}
}