PC-Compounds ::= {
{
id {
id cid 60191509
},
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
},
element {
o,
o,
o,
o,
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,
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,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
14,
43,
15,
16,
27,
30,
8,
10,
15,
11,
12,
16,
16,
24,
44,
9,
11,
12,
10,
13,
31,
14,
32,
33,
34,
35,
36,
17,
18,
37,
38,
19,
20,
39,
21,
40,
22,
41,
42,
23,
45,
23,
46,
47,
48,
49,
50,
25,
26,
27,
51,
28,
52,
29,
29,
53,
54,
55,
56,
57
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 10,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 14,
bottom 9,
below 32,
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
},
conformers {
{
x {
{ 65731, 10, -4 },
{ 79142, 10, -4 },
{ 48411, 10, -4 },
{ 48411, 10, -4 },
{ 64142, 10, -4 },
{ 57071, 10, -4 },
{ 65731, 10, -4 },
{ 57071, 10, -4 },
{ 5, 10, 0 },
{ 57071, 10, -4 },
{ 5, 10, 0 },
{ 64142, 10, -4 },
{ 4, 10, 0 },
{ 57071, 10, -4 },
{ 74142, 10, -4 },
{ 57071, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 79142, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 89142, 10, -4 },
{ 2, 10, 0 },
{ 65731, 10, -4 },
{ 57071, 10, -4 },
{ 74392, 10, -4 },
{ 57071, 10, -4 },
{ 74392, 10, -4 },
{ 65731, 10, -4 },
{ 48411, 10, -4 },
{ 47627, 10, -4 },
{ 62799, 10, -4 },
{ 45616, 10, -4 },
{ 45616, 10, -4 },
{ 68526, 10, -4 },
{ 68526, 10, -4 },
{ 5495, 10, -3 },
{ 50965, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 80219, 10, -4 },
{ 73316, 10, -4 },
{ 65731, 10, -4 },
{ 71101, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 89142, 10, -4 },
{ 95342, 10, -4 },
{ 89142, 10, -4 },
{ 138, 10, -2 },
{ 51702, 10, -4 },
{ 79761, 10, -4 },
{ 79761, 10, -4 },
{ 65731, 10, -4 },
{ 42211, 10, -4 },
{ 48411, 10, -4 },
{ 54611, 10, -4 }
},
y {
{ 46042, 10, -4 },
{ 15311, 10, -4 },
{ -12242, 10, -4 },
{ -42242, 10, -4 },
{ 23971, 10, -4 },
{ 2758, 10, -4 },
{ -12242, 10, -4 },
{ 169, 10, -2 },
{ 23971, 10, -4 },
{ 31042, 10, -4 },
{ 9829, 10, -4 },
{ 9829, 10, -4 },
{ 23971, 10, -4 },
{ 41042, 10, -4 },
{ 23971, 10, -4 },
{ -7242, 10, -4 },
{ 15311, 10, -4 },
{ 32631, 10, -4 },
{ 32631, 10, -4 },
{ 15311, 10, -4 },
{ 32631, 10, -4 },
{ 32631, 10, -4 },
{ 23971, 10, -4 },
{ -22242, 10, -4 },
{ -27242, 10, -4 },
{ -27242, 10, -4 },
{ -37242, 10, -4 },
{ -37242, 10, -4 },
{ -42242, 10, -4 },
{ -52242, 10, -4 },
{ 29699, 10, -4 },
{ 33415, 10, -4 },
{ 14213, 10, -4 },
{ 5445, 10, -4 },
{ 5445, 10, -4 },
{ 14213, 10, -4 },
{ 46868, 10, -4 },
{ 39966, 10, -4 },
{ 9941, 10, -4 },
{ 38001, 10, -4 },
{ 38737, 10, -4 },
{ 34752, 10, -4 },
{ 52242, 10, -4 },
{ -9142, 10, -4 },
{ 9941, 10, -4 },
{ 38001, 10, -4 },
{ 26431, 10, -4 },
{ 32631, 10, -4 },
{ 38831, 10, -4 },
{ 23971, 10, -4 },
{ -24142, 10, -4 },
{ -24142, 10, -4 },
{ -40342, 10, -4 },
{ -48442, 10, -4 },
{ -52242, 10, -4 },
{ -58442, 10, -4 },
{ -52242, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
13,
13,
17,
18,
20,
21,
24,
24,
25,
26,
27,
28
},
aid2 {
13,
14,
17,
18,
20,
21,
23,
23,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 63, 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 "2021.05.07"
},
value ival 4
},
{
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 5
},
{
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 '00000371E07B380000000000000000000000000058B0000000003060
00000000000000014000001E00100800000DACE1980633C683C006008802255250008208002122
000888010E6C888E7622C4B19B9470286ED61BD8E827B0D0E30E80000002000000000000000400
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 "(2R,3R)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1-p
ropanoyl-1,6-diazaspiro[3.3]heptane-6-carboxamide"
},
{
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 "(2R,3R)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-1-(1-oxoprop
yl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide"
},
{
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 "(2R,3R)-2-(hydroxymethyl)-N-(3-methox
yphenyl)-3-phenyl-1-propanoyl-1,6-diazaspiro[3.3]heptane-6-carboxamide"
},
{
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 "(2R,3R)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1-p
ropanoyl-1,6-diazaspiro[3.3]heptane-6-carboxamide"
},
{
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 "(2R,3R)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1-p
ropanoyl-1,6-diazaspiro[3.3]heptane-6-carboxamide"
},
{
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 "(2R,3R)-N-(3-methoxyphenyl)-2-methylol-3-phenyl-1-propiony
l-1,6-diazaspiro[3.3]heptane-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H27N3O4/c1-3-20(28)26-19(13-27)21(16-8-5-4-6-9
-16)23(26)14-25(15-23)22(29)24-17-10-7-11-18(12-17)30-2/h4-12,19,21,27H,3,13-1
5H2,1-2H3,(H,24,29)/t19-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LFJNQNFSRXKIEY-PZJWPPBQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "409.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1C(C(C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=
CC=C4)CO"
},
{
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 { 821, 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 "409.20015635"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}