PC-Compounds ::= {
{
id {
id cid 24892596
},
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
},
element {
s,
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,
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,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33
},
aid2 {
17,
23,
15,
20,
26,
24,
32,
15,
16,
17,
11,
14,
34,
12,
17,
24,
25,
45,
28,
32,
53,
12,
15,
13,
14,
18,
19,
20,
35,
36,
21,
37,
22,
38,
39,
40,
22,
41,
42,
24,
43,
44,
27,
29,
46,
47,
48,
28,
49,
30,
31,
50,
31,
51,
52,
33,
54,
55,
56
},
order {
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 73991, 10, -4 },
{ 66498, 10, -4 },
{ 96814, 10, -4 },
{ 87316, 10, -4 },
{ 97924, 10, -4 },
{ 70547, 10, -4 },
{ 45274, 10, -4 },
{ 57123, 10, -4 },
{ 744, 10, -2 },
{ 81472, 10, -4 },
{ 53364, 10, -4 },
{ 50274, 10, -4 },
{ 40274, 10, -4 },
{ 37183, 10, -4 },
{ 63518, 10, -4 },
{ 80321, 10, -4 },
{ 67328, 10, -4 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 8704, 10, -3 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 70864, 10, -4 },
{ 77527, 10, -4 },
{ 81063, 10, -4 },
{ 103534, 10, -4 },
{ 77936, 10, -4 },
{ 84598, 10, -4 },
{ 90852, 10, -4 },
{ 94388, 10, -4 },
{ 97515, 10, -4 },
{ 88134, 10, -4 },
{ 85007, 10, -4 },
{ 45274, 10, -4 },
{ 85566, 10, -4 },
{ 77976, 10, -4 },
{ 35408, 10, -4 },
{ 25182, 10, -4 },
{ 81795, 10, -4 },
{ 89385, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 65401, 10, -4 },
{ 67028, 10, -4 },
{ 6833, 10, -3 },
{ 98942, 10, -4 },
{ 1077, 10, -2 },
{ 108125, 10, -4 },
{ 71866, 10, -4 },
{ 92791, 10, -4 },
{ 98519, 10, -4 },
{ 103584, 10, -4 },
{ 75402, 10, -4 },
{ 79118, 10, -4 },
{ 83069, 10, -4 },
{ 90896, 10, -4 }
},
y {
{ 21258, 10, -4 },
{ 55854, 10, -4 },
{ 3545, 10, -3 },
{ 6344, 10, -4 },
{ -44524, 10, -4 },
{ 38622, 10, -4 },
{ 49864, 10, -4 },
{ 26628, 10, -4 },
{ -5196, 10, -4 },
{ -39108, 10, -4 },
{ 43986, 10, -4 },
{ 34475, 10, -4 },
{ 34475, 10, -4 },
{ 43986, 10, -4 },
{ 46308, 10, -4 },
{ 40738, 10, -4 },
{ 28715, 10, -4 },
{ 26628, 10, -4 },
{ 46308, 10, -4 },
{ 33333, 10, -4 },
{ 28715, 10, -4 },
{ 38622, 10, -4 },
{ 11759, 10, -4 },
{ 4302, 10, -4 },
{ -12654, 10, -4 },
{ 28044, 10, -4 },
{ -22152, 10, -4 },
{ -29609, 10, -4 },
{ -10612, 10, -4 },
{ -27568, 10, -4 },
{ -18069, 10, -4 },
{ -46565, 10, -4 },
{ -56064, 10, -4 },
{ 56064, 10, -4 },
{ 44044, 10, -4 },
{ 46478, 10, -4 },
{ 20754, 10, -4 },
{ 52227, 10, -4 },
{ 30027, 10, -4 },
{ 27593, 10, -4 },
{ 24092, 10, -4 },
{ 39934, 10, -4 },
{ 14691, 10, -4 },
{ 6888, 10, -4 },
{ -6462, 10, -4 },
{ 23878, 10, -4 },
{ 23452, 10, -4 },
{ 3221, 10, -3 },
{ -23418, 10, -4 },
{ -4723, 10, -4 },
{ -32192, 10, -4 },
{ -16804, 10, -4 },
{ -40374, 10, -4 },
{ -54125, 10, -4 },
{ -61953, 10, -4 },
{ -58002, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
11,
11,
12,
13,
13,
14,
18,
19,
21,
25,
25,
27,
28,
29,
30
},
aid2 {
15,
17,
11,
14,
12,
17,
12,
15,
13,
14,
18,
19,
21,
22,
22,
27,
29,
28,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 778, 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 8
},
{
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 '00000371E07BB8004000000000000000000000000001600000003060
8000000000005801F400001E04100000000C08E5DE06B3C0F3C99408A803257274008290216712
30099921B874D80A60FAC0DDF1952588609600D8C9471889809E00000000040200000000000008
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 "N-(3-acetamidophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyri
mido[5,4-b]indol-2-yl]sulfanyl]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 "N-(3-acetamidophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyri
mido[5,4-b]indol-2-yl]thio]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 "N-(3-acetamidophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-
5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]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 "N-(3-acetamidophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyri
mido[5,4-b]indol-2-yl]sulfanyl]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 "N-(3-acetamidophenyl)-2-[[3-(2-methoxyethyl)-4-oxidanylide
ne-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]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 "N-(3-acetamidophenyl)-2-[[4-keto-3-(2-methoxyethyl)-5H-pyr
imid[5,4-b]indol-2-yl]thio]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/C23H23N5O4S/c1-14(29)24-15-6-5-7-16(12-15)25-19(3
0)13-33-23-27-20-17-8-3-4-9-18(17)26-21(20)22(31)28(23)10-11-32-2/h3-9,12,26H,
10-11,13H2,1-2H3,(H,24,29)(H,25,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JGSMLTGOGZYMCA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "465.14707541"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC(=CC=C1)NC(=O)CSC2=NC3=C(C(=O)N2CCOC)NC4=CC=CC
=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC(=CC=C1)NC(=O)CSC2=NC3=C(C(=O)N2CCOC)NC4=CC=CC
=C43"
},
{
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 { 141, 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 "465.14707541"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}