PC-Compounds ::= {
{
id {
id cid 54642462
},
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 {
f,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
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,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
26,
12,
14,
17,
49,
19,
30,
34,
11,
19,
46,
9,
18,
20,
19,
22,
51,
10,
21,
13,
14,
35,
15,
16,
36,
15,
37,
38,
17,
39,
40,
41,
18,
42,
43,
44,
45,
47,
48,
21,
50,
23,
24,
25,
26,
27,
28,
52,
29,
53,
31,
32,
54,
30,
55,
30,
56,
33,
57,
33,
58,
59,
60,
61,
62
},
order {
single,
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,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 14,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 16,
bottom 15,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 17,
bottom 11,
below 39,
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,
61,
62
},
conformers {
{
x {
{ 57776, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 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 },
{ 31296, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 44474, 10, -4 },
{ 21774, 10, -4 },
{ 28363, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ -63307, 10, -4 },
{ 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 },
{ 40352, 10, -4 },
{ 55352, 10, -4 },
{ -62262, 10, -4 },
{ -52081, 10, -4 },
{ 45352, 10, -4 },
{ 60352, 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 },
{ 58452, 10, -4 },
{ -46417, 10, -4 },
{ 42252, 10, -4 },
{ 66552, 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-up,
wedge-up,
wedge-down,
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 { 639, 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 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 '00000371E07BB9000000000000000000000000000001600000003460
8000000000000001D000001F00180800000C3CE19E0E3FC692C80600AA0334675400820C0431B2
0018D8A03E7C988F76A2C4B19B9770286ED613DBE827B0C0A00E00400000000000000080000000
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-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-
2-(hydroxymethyl)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-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-
2-(hydroxymethyl)-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-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl
)triazol-1-yl]ethyl]-2-(hydroxymethyl)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-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-
2-(hydroxymethyl)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-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]
ethyl]-2-(hydroxymethyl)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-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-
2-methylol-tetrahydropyran-3-yl]-3-(4-methoxyphenyl)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/C24H28FN5O4/c1-33-17-8-6-16(7-9-17)26-24(32)27-21
-11-10-18(34-23(21)15-31)12-13-30-14-22(28-29-30)19-4-2-3-5-20(19)25/h2-9,14,1
8,21,23,31H,10-13,15H2,1H3,(H2,26,27,32)/t18-,21-,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 "RHKONGSZIWJHSQ-AAIMPIBUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "469.21253255"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28FN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.5"
},
{
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)NC(=O)NC2CCC(OC2CO)CCN3C=C(N=N3)C4=CC=CC=C4F"
},
{
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)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=
N3)C4=CC=CC=C4F"
},
{
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 "469.21253255"
}
},
count {
heavy-atom 34,
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
}
}
}