PC-Compounds ::= {
{
id {
id cid 25809033
},
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
},
element {
s,
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,
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,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
19,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
29,
29,
29,
30,
30,
30
},
aid2 {
21,
10,
16,
20,
26,
29,
28,
30,
11,
14,
15,
15,
18,
44,
18,
19,
21,
20,
21,
47,
11,
12,
31,
32,
33,
13,
34,
35,
16,
36,
37,
17,
38,
39,
40,
41,
42,
43,
18,
20,
22,
45,
46,
23,
48,
49,
24,
25,
26,
50,
27,
51,
28,
28,
52,
53,
54,
55,
56,
57,
58
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 12,
bottom 11,
below 31,
parity counterclockwise,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 107741, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 81301, 10, -4 },
{ 72241, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 98622, 10, -4 },
{ 89942, 10, -4 },
{ 99705, 10, -4 },
{ 109495, 10, -4 },
{ 72241, 10, -4 },
{ 81301, 10, -4 },
{ 114461, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 98922, 10, -4 },
{ 93909, 10, -4 },
{ 85939, 10, -4 },
{ 93505, 10, -4 },
{ 99081, 10, -4 },
{ 107602, 10, -4 },
{ 115168, 10, -4 },
{ 76177, 10, -4 },
{ 68195, 10, -4 },
{ 83392, 10, -4 },
{ 8741, 10, -3 },
{ 119491, 10, -4 },
{ 118592, 10, -4 },
{ 72169, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 40611, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 15, 10, -1 },
{ 34378, 10, -4 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ -4, 10, 0 },
{ 30208, 10, -4 },
{ 14653, 10, -4 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 30275, 10, -4 },
{ 35242, 10, -4 },
{ 20334, 10, -4 },
{ 18292, 10, -4 },
{ 35347, 10, -4 },
{ 19792, 10, -4 },
{ 26972, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 0, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -45, 10, -1 },
{ 36468, 10, -4 },
{ 40006, 10, -4 },
{ 39976, 10, -4 },
{ 2031, 10, -3 },
{ 14165, 10, -4 },
{ 12388, 10, -4 },
{ 15792, 10, -4 },
{ 40137, 10, -4 },
{ 40044, 10, -4 },
{ 13955, 10, -4 },
{ 20853, 10, -4 },
{ 23347, 10, -4 },
{ 31595, 10, -4 },
{ 8454, 10, -4 },
{ -826, 10, -4 },
{ 6077, 10, -4 },
{ 331, 10, -2 },
{ 5826, 10, -4 },
{ -1077, 10, -4 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ -219, 10, -2 },
{ -30369, 10, -4 },
{ -50369, 10, -4 },
{ -481, 10, -2 },
{ -39631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
17,
17,
23,
23,
24,
25,
26,
27
},
aid2 {
18,
21,
20,
21,
11,
18,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 688, 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 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 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 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 '00000371E07BB8004000000000000000000000000001200000003040
80000000000000B10000001E04100000000C14E19806330683C004008C02215250008208002020
090888810E88C88F262A84F11B8730222CC1139AA84790D0B20E20000100000040004000020000
008000000000000000'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 "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2S)-tetrahydrofuran-
2-yl]methyl]-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one"
},
{
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 "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2S)-2-oxolanyl]methy
l]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one"
},
{
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 "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2S)-oxolan-2-
yl]methyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one"
},
{
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 "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2S)-oxolan-2-yl]meth
yl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one"
},
{
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 "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2S)-oxolan-2-yl]meth
yl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one"
},
{
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 "1-homoveratryl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-2-thi
oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H28N4O4S/c1-27-17-6-5-14(10-18(17)28-2)7-8-25-
19-16(20(26)23-21(25)30)12-24(13-22-19)11-15-4-3-9-29-15/h5-6,10,15,22H,3-4,7-
9,11-13H2,1-2H3,(H,23,26,30)/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PPCAGCKXXGXXAK-HNNXBMFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.18312656"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H28N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)CCN2C3=C(CN(CN3)CC4CCCO4)C(=O)NC2=S)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)CCN2C3=C(CN(CN3)C[C@@H]4CCCO4)C(=O)NC2=S)OC"
},
{
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 { 107, 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 "432.18312656"
}
},
count {
heavy-atom 30,
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
}
}
}