PC-Compounds ::= {
{
id {
id cid 54645138
},
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,
63,
64,
65,
66
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
34,
34,
34,
35,
35,
35
},
aid2 {
12,
14,
17,
50,
19,
30,
34,
33,
35,
11,
19,
47,
9,
18,
20,
19,
22,
52,
10,
21,
13,
14,
36,
15,
16,
37,
15,
38,
39,
17,
40,
41,
42,
18,
43,
44,
45,
46,
48,
49,
21,
51,
23,
24,
25,
26,
27,
28,
53,
29,
54,
31,
55,
32,
56,
30,
57,
30,
58,
33,
59,
33,
60,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 13,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 16,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 11,
bottom 17,
below 40,
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,
63,
64,
65,
66
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2613, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 62731, 10, -4 },
{ 59641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 46551, 10, -4 },
{ 49641, 10, -4 },
{ 45981, 10, -4 },
{ 43763, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 4783, 10, -3 },
{ 33818, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 41953, 10, -4 },
{ 2794, 10, -3 },
{ 32008, 10, -4 },
{ 2, 10, 0 },
{ 30197, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 77331, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 94651, 10, -4 },
{ 40654, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 53997, 10, -4 },
{ 31296, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 44474, 10, -4 },
{ 21774, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 24533, 10, -4 },
{ 32719, 10, -4 },
{ 35861, 10, -4 }
},
y {
{ 8442, 10, -4 },
{ 18442, 10, -4 },
{ 33442, 10, -4 },
{ 68442, 10, -4 },
{ -69307, 10, -4 },
{ 33442, 10, -4 },
{ -21558, 10, -4 },
{ 48442, 10, -4 },
{ -27436, 10, -4 },
{ -36946, 10, -4 },
{ 23442, 10, -4 },
{ 3442, 10, -4 },
{ 18442, 10, -4 },
{ 18442, 10, -4 },
{ 8442, 10, -4 },
{ -6558, 10, -4 },
{ 23442, 10, -4 },
{ -11558, 10, -4 },
{ 38442, 10, -4 },
{ -27436, 10, -4 },
{ -36946, 10, -4 },
{ 53442, 10, -4 },
{ -45036, 10, -4 },
{ 48442, 10, -4 },
{ 63442, 10, -4 },
{ -54172, 10, -4 },
{ -43991, 10, -4 },
{ 53442, 10, -4 },
{ 68442, 10, -4 },
{ 63442, 10, -4 },
{ -62262, 10, -4 },
{ -52081, 10, -4 },
{ -61217, 10, -4 },
{ 78442, 10, -4 },
{ -78442, 10, -4 },
{ 26542, 10, -4 },
{ 342, 10, -4 },
{ 24268, 10, -4 },
{ 17366, 10, -4 },
{ 15342, 10, -4 },
{ 9519, 10, -4 },
{ 2616, 10, -4 },
{ -12384, 10, -4 },
{ -5481, 10, -4 },
{ 28192, 10, -4 },
{ 28192, 10, -4 },
{ 36542, 10, -4 },
{ -5732, 10, -4 },
{ -12634, 10, -4 },
{ 21542, 10, -4 },
{ -2552, 10, -3 },
{ 51542, 10, -4 },
{ 42242, 10, -4 },
{ 66542, 10, -4 },
{ -5482, 10, -3 },
{ -38327, 10, -4 },
{ 50342, 10, -4 },
{ 74642, 10, -4 },
{ -67926, 10, -4 },
{ -51433, 10, -4 },
{ 78442, 10, -4 },
{ 84642, 10, -4 },
{ 78442, 10, -4 },
{ -80964, 10, -4 },
{ -84106, 10, -4 },
{ -7592, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
11,
12,
14,
20,
22,
22,
23,
23,
24,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
9,
20,
10,
21,
6,
16,
17,
21,
24,
25,
26,
27,
28,
29,
31,
32,
30,
30,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 642, 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 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 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 "2021.05.07"
},
value binary '00000371E07BB8000000000000000000000000000001600000003460
8000000000000001D000001E00180800000C3CE19E063FC692C80600AA0334675400820C0431B2
0018D8A03E7C988F76A2C4B19B9770286ED613DBE827B0D0A10E20400000000000004080000000
000000000000000000'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,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)t
riazol-1-yl]ethyl]tetrahydropyran-3-yl]-3-(4-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,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-
1-triazolyl]ethyl]-3-oxanyl]-3-(4-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,6S)-2-(hydroxymethyl)-6-[2-
[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-(4-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,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)t
riazol-1-yl]ethyl]oxan-3-yl]-3-(4-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,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-
1,2,3-triazol-1-yl]ethyl]oxan-3-yl]-3-(4-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-(4-methoxyphenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-methoxyphenyl
)triazol-1-yl]ethyl]-2-methylol-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/C25H31N5O5/c1-33-19-7-3-17(4-8-19)23-15-30(29-28-
23)14-13-21-11-12-22(24(16-31)35-21)27-25(32)26-18-5-9-20(34-2)10-6-18/h3-10,1
5,21-22,24,31H,11-14,16H2,1-2H3,(H2,26,27,32)/t21-,22-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XWIUCUDQZWLWMH-WPFOTENUSA-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 "481.23251911"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H31N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.5"
},
{
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=C(C=C1)C2=CN(N=N2)CCC3CCC(C(O3)CO)NC(=O)NC4=CC=C(C
=C4)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=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC
(=O)NC4=CC=C(C=C4)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 { 12, 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 "481.23251911"
}
},
count {
heavy-atom 35,
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
}
}
}