PC-Compounds ::= {
{
id {
id cid 28596141
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
16,
16,
16,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
31,
31,
31,
32,
32,
32
},
aid2 {
18,
17,
28,
31,
30,
32,
9,
10,
11,
11,
13,
38,
13,
14,
18,
17,
18,
46,
12,
33,
34,
15,
16,
35,
36,
37,
13,
17,
19,
39,
40,
20,
21,
41,
42,
43,
22,
44,
45,
23,
47,
24,
48,
25,
26,
27,
49,
27,
50,
28,
51,
29,
52,
53,
30,
30,
54,
55,
56,
57,
58,
59,
60
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 16,
bottom 15,
below 35,
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,
59,
60
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 81301, 10, -4 },
{ 72241, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 72241, 10, -4 },
{ 89942, 10, -4 },
{ 81301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 98622, 10, -4 },
{ 89904, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 107263, 10, -4 },
{ 9866, 10, -3 },
{ 45981, 10, -4 },
{ 115942, 10, -4 },
{ 10734, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 115981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 76177, 10, -4 },
{ 68195, 10, -4 },
{ 84561, 10, -4 },
{ 83392, 10, -4 },
{ 8741, 10, -3 },
{ 72169, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 96104, 10, -4 },
{ 8988, 10, -3 },
{ 83704, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 40611, 10, -4 },
{ 107239, 10, -4 },
{ 93303, 10, -4 },
{ 121299, 10, -4 },
{ 107364, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 121362, 10, -4 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 14879, 10, -4 },
{ 44879, 10, -4 },
{ -30121, 10, -4 },
{ -40121, 10, -4 },
{ 30087, 10, -4 },
{ 14533, 10, -4 },
{ 14879, 10, -4 },
{ 29879, 10, -4 },
{ 35226, 10, -4 },
{ 35121, 10, -4 },
{ 19671, 10, -4 },
{ 29879, 10, -4 },
{ 19879, 10, -4 },
{ 4879, 10, -4 },
{ 30154, 10, -4 },
{ 45121, 10, -4 },
{ 34879, 10, -4 },
{ 19879, 10, -4 },
{ -121, 10, -4 },
{ 35188, 10, -4 },
{ 20154, 10, -4 },
{ -10121, 10, -4 },
{ 30221, 10, -4 },
{ 15188, 10, -4 },
{ -15121, 10, -4 },
{ -15121, 10, -4 },
{ 20221, 10, -4 },
{ -25121, 10, -4 },
{ -25121, 10, -4 },
{ -30121, 10, -4 },
{ -25121, 10, -4 },
{ -45121, 10, -4 },
{ 40016, 10, -4 },
{ 39924, 10, -4 },
{ 382, 10, -2 },
{ 13834, 10, -4 },
{ 20732, 10, -4 },
{ 8333, 10, -4 },
{ -947, 10, -4 },
{ 5956, 10, -4 },
{ 45145, 10, -4 },
{ 51321, 10, -4 },
{ 45097, 10, -4 },
{ 5705, 10, -4 },
{ -1197, 10, -4 },
{ 32979, 10, -4 },
{ 41388, 10, -4 },
{ 17034, 10, -4 },
{ 33342, 10, -4 },
{ 8988, 10, -4 },
{ -12021, 10, -4 },
{ -12021, 10, -4 },
{ 17142, 10, -4 },
{ -28221, 10, -4 },
{ -19751, 10, -4 },
{ -22021, 10, -4 },
{ -3049, 10, -3 },
{ -5049, 10, -3 },
{ -48221, 10, -4 },
{ -39751, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
12,
12,
15,
15,
20,
21,
22,
22,
23,
24,
25,
26,
28,
29
},
aid2 {
13,
18,
17,
18,
16,
13,
17,
20,
21,
23,
24,
25,
26,
27,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 724, 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 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 '00000371E07BB0004000000000000000000000000000000000003060
81000000000000B14000001E04100000000C2CC19806330683C004008C02215250008208002020
090888810E8CC88D262A84F11B84302A6CC1138AA84790D0B20E20000100000040004000020000
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-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylet
hyl]-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-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-2-thioxo-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/C24H28N4O3S/c1-16(18-7-5-4-6-8-18)27-14-19-22(25-
15-27)28(24(32)26-23(19)29)12-11-17-9-10-20(30-2)21(13-17)31-3/h4-10,13,16,25H
,11-12,14-15H2,1-3H3,(H,26,29,32)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YNVRPQBSFZWGHF-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "452.18821194"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1)N2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=C4)OC
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C1=CC=CC=C1)N2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=
C4)OC)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 { 982, 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 "452.18821194"
}
},
count {
heavy-atom 32,
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
}
}
}