PC-Compounds ::= {
{
id {
id cid 60186015
},
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
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30
},
aid2 {
15,
53,
16,
22,
7,
8,
12,
11,
13,
22,
16,
23,
51,
9,
11,
31,
10,
13,
32,
10,
15,
33,
16,
34,
35,
36,
14,
37,
38,
21,
17,
18,
39,
40,
41,
19,
42,
43,
20,
44,
45,
20,
46,
47,
48,
49,
24,
50,
25,
26,
27,
52,
25,
54,
55,
28,
56,
57,
29,
58,
59,
30,
60,
61,
30,
62,
63,
64,
65
},
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,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 11,
bottom 9,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 16,
below 34,
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
},
conformers {
{
x {
{ 36716, 10, -4 },
{ 56625, 10, -4 },
{ 108771, 10, -4 },
{ 75392, 10, -4 },
{ 91115, 10, -4 },
{ 41625, 10, -4 },
{ 68026, 10, -4 },
{ 70614, 10, -4 },
{ 54036, 10, -4 },
{ 56625, 10, -4 },
{ 88358, 10, -4 },
{ 80392, 10, -4 },
{ 82824, 10, -4 },
{ 75392, 10, -4 },
{ 45376, 10, -4 },
{ 51625, 10, -4 },
{ 65447, 10, -4 },
{ 79459, 10, -4 },
{ 63368, 10, -4 },
{ 72028, 10, -4 },
{ 83391, 10, -4 },
{ 100546, 10, -4 },
{ 36625, 10, -4 },
{ 92717, 10, -4 },
{ 101353, 10, -4 },
{ 41625, 10, -4 },
{ 26625, 10, -4 },
{ 36625, 10, -4 },
{ 21625, 10, -4 },
{ 26625, 10, -4 },
{ 65826, 10, -4 },
{ 72814, 10, -4 },
{ 49118, 10, -4 },
{ 60609, 10, -4 },
{ 88409, 10, -4 },
{ 94501, 10, -4 },
{ 85142, 10, -4 },
{ 85142, 10, -4 },
{ 72015, 10, -4 },
{ 41391, 10, -4 },
{ 49361, 10, -4 },
{ 65447, 10, -4 },
{ 59281, 10, -4 },
{ 83104, 10, -4 },
{ 84829, 10, -4 },
{ 57471, 10, -4 },
{ 60846, 10, -4 },
{ 68384, 10, -4 },
{ 76635, 10, -4 },
{ 78211, 10, -4 },
{ 38525, 10, -4 },
{ 33525, 10, -4 },
{ 31347, 10, -4 },
{ 93126, 10, -4 },
{ 106936, 10, -4 },
{ 46374, 10, -4 },
{ 46374, 10, -4 },
{ 20799, 10, -4 },
{ 27701, 10, -4 },
{ 42451, 10, -4 },
{ 35548, 10, -4 },
{ 16875, 10, -4 },
{ 16875, 10, -4 },
{ 27701, 10, -4 },
{ 20799, 10, -4 }
},
y {
{ -1881, 10, -4 },
{ -2886, 10, -3 },
{ -825, 10, -3 },
{ 13034, 10, -4 },
{ -9516, 10, -4 },
{ -202, 10, -2 },
{ 3208, 10, -4 },
{ -6452, 10, -4 },
{ -1881, 10, -4 },
{ -1154, 10, -3 },
{ 96, 10, -4 },
{ 21694, 10, -4 },
{ -15108, 10, -4 },
{ 30354, 10, -4 },
{ 3119, 10, -4 },
{ -202, 10, -2 },
{ 31399, 10, -4 },
{ 3949, 10, -3 },
{ 41181, 10, -4 },
{ 46181, 10, -4 },
{ -25509, 10, -4 },
{ -13938, 10, -4 },
{ -2886, 10, -3 },
{ -30148, 10, -4 },
{ -24323, 10, -4 },
{ -37521, 10, -4 },
{ -2886, 10, -3 },
{ -46181, 10, -4 },
{ -37521, 10, -4 },
{ -46181, 10, -4 },
{ 11418, 10, -4 },
{ -14662, 10, -4 },
{ -5655, 10, -4 },
{ -1629, 10, -3 },
{ 6296, 10, -4 },
{ 934, 10, -4 },
{ 25679, 10, -4 },
{ 17709, 10, -4 },
{ 25154, 10, -4 },
{ 7869, 10, -4 },
{ 7869, 10, -4 },
{ 252, 10, -2 },
{ 30751, 10, -4 },
{ 44506, 10, -4 },
{ 3639, 10, -3 },
{ 39265, 10, -4 },
{ 46845, 10, -4 },
{ 51197, 10, -4 },
{ 50329, 10, -4 },
{ -28917, 10, -4 },
{ -14831, 10, -4 },
{ -23491, 10, -4 },
{ 1219, 10, -4 },
{ -36334, 10, -4 },
{ -27019, 10, -4 },
{ -33535, 10, -4 },
{ -41506, 10, -4 },
{ -2674, 10, -3 },
{ -22755, 10, -4 },
{ -48302, 10, -4 },
{ -52287, 10, -4 },
{ -41506, 10, -4 },
{ -33535, 10, -4 },
{ -52287, 10, -4 },
{ -48302, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
9,
10,
13,
21,
22,
24
},
aid2 {
13,
22,
31,
32,
15,
16,
21,
24,
25,
25
}
}
}
}
}
},
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 { 736, 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 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 '00000371F07B30000000000000000000000000000001E20000003C40
80000580000000800000001E00100800000D28E18006000003C002008800255250008000002002
0008088108004808501A00C100144000069600888183BE11020E80000000000000000000000000
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 "(1S,9R,10R,11R)-N-cyclohexyl-12-(cyclopentylmethyl)-10-(hy
droxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxami
de"
},
{
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 "(1S,9R,10R,11R)-N-cyclohexyl-12-(cyclopentylmethyl)-10-(hy
droxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxami
de"
},
{
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 "(1S,9R,10R,11R)-N-cyclo
hexyl-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1
.02,7]dodeca-2,4-diene-11-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 "(1S,9R,10R,11R)-N-cyclohexyl-12-(cyclopentylmethyl)-10-(hy
droxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxami
de"
},
{
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 "(1S,9R,10R,11R)-N-cyclohexyl-12-(cyclopentylmethyl)-10-(hy
droxymethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11
-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 "(1S,9R,10R,11R)-N-cyclohexyl-12-(cyclopentylmethyl)-6-keto
-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-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/C24H35N3O3/c28-15-18-20-14-26-19(11-6-12-21(26)29
)23(27(20)13-16-7-4-5-8-16)22(18)24(30)25-17-9-2-1-3-10-17/h6,11-12,16-18,20,2
2-23,28H,1-5,7-10,13-15H2,(H,25,30)/t18-,20-,22+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UXECPIYUTLFOFT-NEKRIBJYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "413.26784199"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H35N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)NC(=O)C2C(C3CN4C(=O)C=CC=C4C2N3CC5CCCC5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N
3CC5CCCC5)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 { 729, 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 "413.26784199"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}