PC-Compounds ::= {
{
id {
id cid 60158433
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
cl,
s,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
38,
38,
39,
39,
40,
41,
41,
42,
42,
42,
43,
44,
44,
44,
45,
45,
45
},
aid2 {
40,
13,
26,
16,
17,
23,
30,
42,
27,
37,
45,
14,
17,
23,
16,
19,
20,
21,
22,
27,
23,
33,
59,
14,
15,
16,
18,
46,
17,
47,
48,
24,
25,
21,
49,
50,
22,
51,
52,
53,
54,
55,
56,
28,
57,
29,
58,
31,
32,
34,
30,
60,
30,
61,
35,
62,
36,
63,
38,
39,
64,
65,
66,
37,
67,
37,
68,
40,
69,
41,
70,
43,
43,
71,
72,
73,
74,
44,
75,
76,
77,
78,
79,
80
},
order {
single,
single,
single,
double,
double,
double,
single,
single,
double,
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,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 14,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 13,
bottom 18,
below 46,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 119767, 10, -4 },
{ 57588, 10, -4 },
{ 44173, 10, -4 },
{ 82434, 10, -4 },
{ 91236, 10, -4 },
{ 71556, 10, -4 },
{ 5307, 10, -3 },
{ 21046, 10, -4 },
{ 79646, 10, -4 },
{ 51876, 10, -4 },
{ 47718, 10, -4 },
{ 96588, 10, -4 },
{ 63466, 10, -4 },
{ 71556, 10, -4 },
{ 66556, 10, -4 },
{ 53955, 10, -4 },
{ 76556, 10, -4 },
{ 71556, 10, -4 },
{ 42365, 10, -4 },
{ 59307, 10, -4 },
{ 40286, 10, -4 },
{ 57228, 10, -4 },
{ 89156, 10, -4 },
{ 80216, 10, -4 },
{ 62895, 10, -4 },
{ 48452, 10, -4 },
{ 45638, 10, -4 },
{ 80216, 10, -4 },
{ 62895, 10, -4 },
{ 71556, 10, -4 },
{ 40362, 10, -4 },
{ 47406, 10, -4 },
{ 106098, 10, -4 },
{ 36128, 10, -4 },
{ 31226, 10, -4 },
{ 38271, 10, -4 },
{ 30181, 10, -4 },
{ 108178, 10, -4 },
{ 11353, 10, -3 },
{ 117688, 10, -4 },
{ 12304, 10, -3 },
{ 80216, 10, -4 },
{ 12512, 10, -3 },
{ 13463, 10, -3 },
{ 2, 10, 0 },
{ 7708, 10, -3 },
{ 67204, 10, -4 },
{ 60491, 10, -4 },
{ 36169, 10, -4 },
{ 41502, 10, -4 },
{ 62593, 10, -4 },
{ 65056, 10, -4 },
{ 37001, 10, -4 },
{ 34538, 10, -4 },
{ 63424, 10, -4 },
{ 58091, 10, -4 },
{ 85585, 10, -4 },
{ 57526, 10, -4 },
{ 95299, 10, -4 },
{ 85585, 10, -4 },
{ 57526, 10, -4 },
{ 4101, 10, -3 },
{ 52422, 10, -4 },
{ 38044, 10, -4 },
{ 30231, 10, -4 },
{ 34212, 10, -4 },
{ 26211, 10, -4 },
{ 37623, 10, -4 },
{ 10357, 10, -3 },
{ 112241, 10, -4 },
{ 127648, 10, -4 },
{ 77116, 10, -4 },
{ 85585, 10, -4 },
{ 83316, 10, -4 },
{ 132714, 10, -4 },
{ 140527, 10, -4 },
{ 136546, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 26166, 10, -4 }
},
y {
{ -21157, 10, -4 },
{ -7105, 10, -4 },
{ 1996, 10, -4 },
{ 18586, 10, -4 },
{ -11886, 10, -4 },
{ -44893, 10, -4 },
{ 49893, 10, -4 },
{ -23374, 10, -4 },
{ 985, 10, -4 },
{ 13857, 10, -4 },
{ 3342, 10, -3 },
{ 4586, 10, -4 },
{ 985, 10, -4 },
{ -4893, 10, -4 },
{ 10496, 10, -4 },
{ 4075, 10, -4 },
{ 10496, 10, -4 },
{ -14893, 10, -4 },
{ 16947, 10, -4 },
{ 20548, 10, -4 },
{ 26728, 10, -4 },
{ 3033, 10, -3 },
{ -2105, 10, -4 },
{ -19893, 10, -4 },
{ -19893, 10, -4 },
{ -11172, 10, -4 },
{ 43201, 10, -4 },
{ -29893, 10, -4 },
{ -29893, 10, -4 },
{ -34893, 10, -4 },
{ -5294, 10, -4 },
{ -21117, 10, -4 },
{ 1496, 10, -4 },
{ 46292, 10, -4 },
{ -9362, 10, -4 },
{ -25184, 10, -4 },
{ -19307, 10, -4 },
{ -8285, 10, -4 },
{ 8188, 10, -4 },
{ -11375, 10, -4 },
{ 5097, 10, -4 },
{ -49893, 10, -4 },
{ -4684, 10, -4 },
{ -7774, 10, -4 },
{ -33319, 10, -4 },
{ -7707, 10, -4 },
{ 16662, 10, -4 },
{ 11785, 10, -4 },
{ 16731, 10, -4 },
{ 10807, 10, -4 },
{ 1529, 10, -3 },
{ 22871, 10, -4 },
{ 31986, 10, -4 },
{ 24406, 10, -4 },
{ 30546, 10, -4 },
{ 36469, 10, -4 },
{ -16793, 10, -4 },
{ -16793, 10, -4 },
{ 10651, 10, -4 },
{ -32993, 10, -4 },
{ -32993, 10, -4 },
{ 872, 10, -4 },
{ -24762, 10, -4 },
{ 52188, 10, -4 },
{ 48207, 10, -4 },
{ 40395, 10, -4 },
{ -5718, 10, -4 },
{ -3135, 10, -3 },
{ -12434, 10, -4 },
{ 14252, 10, -4 },
{ 9246, 10, -4 },
{ -55262, 10, -4 },
{ -52993, 10, -4 },
{ -44523, 10, -4 },
{ -13671, 10, -4 },
{ -969, 10, -3 },
{ -1878, 10, -4 },
{ -3267, 10, -3 },
{ -39485, 10, -4 },
{ -33967, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
18,
18,
24,
25,
26,
26,
28,
29,
31,
32,
33,
33,
35,
36,
38,
39,
40,
41
},
aid2 {
16,
18,
24,
25,
28,
29,
31,
32,
30,
30,
35,
36,
38,
39,
37,
37,
40,
41,
43,
43
}
}
}
}
}
},
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 { 108, 10, 1 }
},
{
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 7
},
{
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 1
},
{
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 '00000371F07FB8004400000000000000000000000001600000003C60
C1000000000000015000001E06100000000C2EC1D82633C783C00408880225525000820800212F
100888190E6E888C663AE5F39B9430286CD733E8E8279DD8E38E28800000020100005100000004
020000000000000000'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 "(2R,3R)-3-(4-acetylpiperazine-1-carbonyl)-N-(3-chloro-4-me
thyl-phenyl)-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanyl-5-oxo-pyrrolidine
-1-carboxamide"
},
{
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 "(2R,3R)-3-[(4-acetyl-1-piperazinyl)-oxomethyl]-N-(3-chloro
-4-methylphenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)thio]-5-oxo-1-pyrroli
dinecarboxamide"
},
{
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 "(2R,3R)-3-(4-acetylpiperazine-1-carbonyl)-N-(3-chloro-4-methylphenyl)-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfan
yl-5-oxopyrrolidine-1-carboxamide"
},
{
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 "(2R,3R)-3-(4-acetylpiperazine-1-carbonyl)-N-(3-chloro-4-me
thylphenyl)-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanyl-5-oxopyrrolidine-1
-carboxamide"
},
{
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 "(2R,3R)-N-(3-chloranyl-4-methyl-phenyl)-3-(4-ethanoylpiper
azin-1-yl)carbonyl-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanyl-5-oxidanyli
dene-pyrrolidine-1-carboxamide"
},
{
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 "(2R,3R)-3-(4-acetylpiperazine-1-carbonyl)-N-(3-chloro-4-me
thyl-phenyl)-5-keto-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)thio]pyrrolidine-1
-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H35ClN4O6S/c1-21-5-8-24(19-28(21)34)35-32(42)3
8-29(40)20-33(45-27-13-11-26(44-4)12-14-27,30(38)23-6-9-25(43-3)10-7-23)31(41)
37-17-15-36(16-18-37)22(2)39/h5-14,19,30H,15-18,20H2,1-4H3,(H,35,42)/t30-,33-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DQTYSJGMRXESMP-LXANVCGNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "650.1965837"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H35ClN4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "651.2"
},
{
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)N2C(C(CC2=O)(C(=O)N3CCN(CC3)C(=O)C)SC
4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)Cl"
},
{
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)N2[C@@H]([C@](CC2=O)(C(=O)N3CCN(CC3)C
(=O)C)SC4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)Cl"
},
{
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 { 134, 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 "650.1965837"
}
},
count {
heavy-atom 45,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}