PC-Compounds ::= {
{
id {
id cid 54644183
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
11,
13,
16,
48,
18,
23,
33,
10,
18,
45,
8,
17,
19,
18,
21,
50,
9,
20,
12,
13,
34,
14,
15,
35,
14,
36,
37,
16,
38,
39,
40,
17,
41,
42,
43,
44,
46,
47,
20,
49,
22,
23,
24,
25,
26,
27,
28,
51,
30,
52,
31,
53,
29,
54,
29,
55,
56,
32,
57,
32,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 12,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 15,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 16,
below 38,
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
},
conformers {
{
x {
{ 64021, 10, -4 },
{ 81342, 10, -4 },
{ 38041, 10, -4 },
{ 46701, 10, -4 },
{ 55361, 10, -4 },
{ 46701, 10, -4 },
{ 46701, 10, -4 },
{ 54791, 10, -4 },
{ 51701, 10, -4 },
{ 55361, 10, -4 },
{ 55361, 10, -4 },
{ 46701, 10, -4 },
{ 64021, 10, -4 },
{ 46701, 10, -4 },
{ 55361, 10, -4 },
{ 72682, 10, -4 },
{ 46701, 10, -4 },
{ 46701, 10, -4 },
{ 38611, 10, -4 },
{ 41701, 10, -4 },
{ 38041, 10, -4 },
{ 35823, 10, -4 },
{ 38041, 10, -4 },
{ 2938, 10, -3 },
{ 3989, 10, -3 },
{ 25878, 10, -4 },
{ 2938, 10, -3 },
{ 2072, 10, -3 },
{ 2072, 10, -3 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 24067, 10, -4 },
{ 46701, 10, -4 },
{ 6073, 10, -3 },
{ 6073, 10, -3 },
{ 4458, 10, -3 },
{ 40595, 10, -4 },
{ 69391, 10, -4 },
{ 40595, 10, -4 },
{ 4458, 10, -3 },
{ 57482, 10, -4 },
{ 61467, 10, -4 },
{ 76667, 10, -4 },
{ 68696, 10, -4 },
{ 6073, 10, -3 },
{ 4458, 10, -3 },
{ 40595, 10, -4 },
{ 86711, 10, -4 },
{ 32714, 10, -4 },
{ 5207, 10, -3 },
{ 2938, 10, -3 },
{ 46056, 10, -4 },
{ 23356, 10, -4 },
{ 2938, 10, -3 },
{ 15351, 10, -4 },
{ 15351, 10, -4 },
{ 36534, 10, -4 },
{ 13834, 10, -4 },
{ 20423, 10, -4 },
{ 52901, 10, -4 },
{ 46701, 10, -4 },
{ 40501, 10, -4 }
},
y {
{ 352, 10, -4 },
{ 10352, 10, -4 },
{ 25352, 10, -4 },
{ 60352, 10, -4 },
{ 25352, 10, -4 },
{ -29648, 10, -4 },
{ 40352, 10, -4 },
{ -35526, 10, -4 },
{ -45036, 10, -4 },
{ 15352, 10, -4 },
{ -4648, 10, -4 },
{ 10352, 10, -4 },
{ 10352, 10, -4 },
{ 352, 10, -4 },
{ -14648, 10, -4 },
{ 15352, 10, -4 },
{ -19648, 10, -4 },
{ 30352, 10, -4 },
{ -35526, 10, -4 },
{ -45036, 10, -4 },
{ 45352, 10, -4 },
{ -53126, 10, -4 },
{ 55352, 10, -4 },
{ 40352, 10, -4 },
{ -62262, 10, -4 },
{ -52081, 10, -4 },
{ 60352, 10, -4 },
{ 45352, 10, -4 },
{ 55352, 10, -4 },
{ -70352, 10, -4 },
{ -60171, 10, -4 },
{ -69307, 10, -4 },
{ 70352, 10, -4 },
{ 18452, 10, -4 },
{ -7748, 10, -4 },
{ 16178, 10, -4 },
{ 9275, 10, -4 },
{ 7252, 10, -4 },
{ 1429, 10, -4 },
{ -5474, 10, -4 },
{ -20474, 10, -4 },
{ -13571, 10, -4 },
{ 20102, 10, -4 },
{ 20102, 10, -4 },
{ 28452, 10, -4 },
{ -13822, 10, -4 },
{ -20724, 10, -4 },
{ 13452, 10, -4 },
{ -3361, 10, -3 },
{ 43452, 10, -4 },
{ 34152, 10, -4 },
{ -6291, 10, -3 },
{ -46417, 10, -4 },
{ 66552, 10, -4 },
{ 42252, 10, -4 },
{ 58452, 10, -4 },
{ -76016, 10, -4 },
{ -59523, 10, -4 },
{ -74323, 10, -4 },
{ 70352, 10, -4 },
{ 76552, 10, -4 },
{ 70352, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
19,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
8,
19,
9,
20,
5,
15,
16,
20,
23,
24,
25,
26,
27,
28,
30,
31,
29,
29,
32,
32
}
}
}
}
}
},
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 { 605, 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 '00000371E07BB8000000000000000000000000000001600000003460
8000000000000001D000001E00180800000C3CE19E063FC692C80600AA0334675400820C0431B2
0018D8A03F7C988F76A2C4B19B9770286ED613DBE827B0C0A00E00000000000010000000000000
002000000000000000'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-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl
)ethyl]tetrahydropyran-3-yl]-3-(2-methoxyphenyl)urea"
},
{
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-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl
)ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea"
},
{
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-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-
(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea"
},
{
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-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl
)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea"
},
{
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-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyl-1,2,3-triaz
ol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea"
},
{
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-(2-methoxyphenyl)-3-[(2S,3S,6R)-2-methylol-6-[2-(4-pheny
ltriazol-1-yl)ethyl]tetrahydropyran-3-yl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H29N5O4/c1-32-22-10-6-5-9-19(22)25-24(31)26-20
-12-11-18(33-23(20)16-30)13-14-29-15-21(27-28-29)17-7-3-2-4-8-17/h2-10,15,18,2
0,23,30H,11-14,16H2,1H3,(H2,25,26,31)/t18-,20+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NDVPIYMUFIVVFZ-QMHWCDLVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "451.22195442"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1NC(=O)NC2CCC(OC2CO)CCN3C=C(N=N3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3
)C4=CC=CC=C4"
},
{
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 { 111, 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 "451.22195442"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}