PC-Compounds ::= {
{
id {
id cid 3037212
},
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
},
element {
s,
s,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23
},
aid2 {
2,
11,
21,
16,
40,
18,
9,
10,
18,
15,
19,
17,
19,
15,
35,
36,
12,
24,
25,
11,
14,
13,
15,
17,
16,
26,
27,
28,
29,
30,
31,
32,
33,
34,
20,
37,
38,
39,
22,
41,
42,
23,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 5,
lbottom 14,
right 11,
rtop 1,
rbottom 13,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 63301, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 40611, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 2, 10, 0 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 49272, 10, -4 },
{ 68671, 10, -4 },
{ 63301, 10, -4 }
},
y {
{ 131, 10, -2 },
{ 231, 10, -2 },
{ 281, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ -369, 10, -2 },
{ -219, 10, -2 },
{ -369, 10, -2 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ 81, 10, -2 },
{ -219, 10, -2 },
{ 131, 10, -2 },
{ -69, 10, -2 },
{ -319, 10, -2 },
{ 231, 10, -2 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ -319, 10, -2 },
{ -369, 10, -2 },
{ 281, 10, -2 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ -15823, 10, -4 },
{ -22726, 10, -4 },
{ 14177, 10, -4 },
{ 7274, 10, -4 },
{ -1531, 10, -4 },
{ -1, 10, 0 },
{ -12269, 10, -4 },
{ 22023, 10, -4 },
{ 28926, 10, -4 },
{ -107, 10, -2 },
{ -5, 10, -1 },
{ -431, 10, -2 },
{ -338, 10, -2 },
{ -42269, 10, -4 },
{ -4, 10, 0 },
{ -31531, 10, -4 },
{ 343, 10, -2 },
{ 22274, 10, -4 },
{ 29177, 10, -4 },
{ 412, 10, -2 },
{ 4, 10, 0 },
{ 493, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
12,
12
},
aid2 {
15,
19,
17,
19,
15,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 42, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371E073B0006000000000000000000000000000000000002C00
00000000000000018000001E04100800000C08E5DB06AFB097481200A8023667F4008080293100
A0095820384418801880404940044408084602C800220000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-2-(allyldisulfanyl)-4-hydroxy-1-methyl-but-1-enyl]-
N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]formamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(Z)-5-hydrox
y-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N
-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydrox
y-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-N-[(Z)-5-oxid
anyl-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]methanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-2-(allyldisulfanyl)-4-hydroxy-1-methyl-but-1-enyl]-
N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]formamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21
)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WNCAVNGLACHSRZ-KAMYIIQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.11841830"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H22N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC=C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCC=C)/C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 143, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.11841830"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}