PC-Compounds ::= {
{
id {
id cid 60193874
},
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,
67,
68
},
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33
},
aid2 {
16,
51,
17,
18,
20,
10,
12,
18,
14,
15,
20,
18,
21,
44,
17,
28,
45,
29,
30,
31,
11,
14,
34,
13,
16,
35,
13,
15,
36,
17,
37,
38,
39,
19,
40,
41,
24,
42,
25,
22,
23,
43,
26,
46,
47,
27,
48,
49,
25,
50,
52,
27,
53,
54,
55,
56,
29,
57,
58,
59,
60,
32,
61,
62,
33,
63,
64,
33,
65,
66,
67,
68
},
order {
single,
single,
double,
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,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 16,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 15,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 12,
bottom 17,
below 37,
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,
67,
68
},
conformers {
{
x {
{ 92055, 10, -4 },
{ 72147, 10, -4 },
{ 38379, 10, -4 },
{ 2, 10, 0 },
{ 53379, 10, -4 },
{ 37657, 10, -4 },
{ 53379, 10, -4 },
{ 87147, 10, -4 },
{ 107147, 10, -4 },
{ 60745, 10, -4 },
{ 74735, 10, -4 },
{ 58157, 10, -4 },
{ 72147, 10, -4 },
{ 40413, 10, -4 },
{ 45947, 10, -4 },
{ 83395, 10, -4 },
{ 77147, 10, -4 },
{ 48379, 10, -4 },
{ 45381, 10, -4 },
{ 28225, 10, -4 },
{ 48379, 10, -4 },
{ 52447, 10, -4 },
{ 38434, 10, -4 },
{ 36054, 10, -4 },
{ 27418, 10, -4 },
{ 45015, 10, -4 },
{ 36355, 10, -4 },
{ 92147, 10, -4 },
{ 102147, 10, -4 },
{ 117092, 10, -4 },
{ 103079, 10, -4 },
{ 119171, 10, -4 },
{ 110511, 10, -4 },
{ 62945, 10, -4 },
{ 79654, 10, -4 },
{ 55957, 10, -4 },
{ 68162, 10, -4 },
{ 40362, 10, -4 },
{ 3427, 10, -3 },
{ 8738, 10, -3 },
{ 7941, 10, -3 },
{ 5056, 10, -3 },
{ 54571, 10, -4 },
{ 59579, 10, -4 },
{ 90247, 10, -4 },
{ 57816, 10, -4 },
{ 56091, 10, -4 },
{ 32268, 10, -4 },
{ 38434, 10, -4 },
{ 35645, 10, -4 },
{ 97425, 10, -4 },
{ 21836, 10, -4 },
{ 49623, 10, -4 },
{ 41371, 10, -4 },
{ 33833, 10, -4 },
{ 30458, 10, -4 },
{ 8632, 10, -3 },
{ 93223, 10, -4 },
{ 107973, 10, -4 },
{ 10107, 10, -3 },
{ 123258, 10, -4 },
{ 117092, 10, -4 },
{ 9771, 10, -3 },
{ 99435, 10, -4 },
{ 121693, 10, -4 },
{ 125067, 10, -4 },
{ 105903, 10, -4 },
{ 114155, 10, -4 }
},
y {
{ -2628, 10, -4 },
{ -29607, 10, -4 },
{ 20947, 10, -4 },
{ -8997, 10, -4 },
{ 12287, 10, -4 },
{ -10263, 10, -4 },
{ 29607, 10, -4 },
{ -20947, 10, -4 },
{ -38268, 10, -4 },
{ 2461, 10, -4 },
{ -2628, 10, -4 },
{ -7199, 10, -4 },
{ -12287, 10, -4 },
{ -651, 10, -4 },
{ -15855, 10, -4 },
{ 2372, 10, -4 },
{ -20947, 10, -4 },
{ 20947, 10, -4 },
{ -26256, 10, -4 },
{ -14685, 10, -4 },
{ 38268, 10, -4 },
{ 47403, 10, -4 },
{ 39313, 10, -4 },
{ -30894, 10, -4 },
{ -2507, 10, -3 },
{ 54094, 10, -4 },
{ 49094, 10, -4 },
{ -29607, 10, -4 },
{ -29607, 10, -4 },
{ -39313, 10, -4 },
{ -47403, 10, -4 },
{ -49094, 10, -4 },
{ -54094, 10, -4 },
{ 10671, 10, -4 },
{ -6402, 10, -4 },
{ -15409, 10, -4 },
{ -17037, 10, -4 },
{ 5549, 10, -4 },
{ 187, 10, -4 },
{ 7122, 10, -4 },
{ 7122, 10, -4 },
{ -29664, 10, -4 },
{ 38592, 10, -4 },
{ 29607, 10, -4 },
{ -15578, 10, -4 },
{ 44303, 10, -4 },
{ 52419, 10, -4 },
{ 38665, 10, -4 },
{ 33113, 10, -4 },
{ -37081, 10, -4 },
{ 472, 10, -4 },
{ -27766, 10, -4 },
{ 58243, 10, -4 },
{ 5911, 10, -3 },
{ 54758, 10, -4 },
{ 47178, 10, -4 },
{ -31728, 10, -4 },
{ -35713, 10, -4 },
{ -27487, 10, -4 },
{ -23502, 10, -4 },
{ -38665, 10, -4 },
{ -33113, 10, -4 },
{ -44303, 10, -4 },
{ -52419, 10, -4 },
{ -54758, 10, -4 },
{ -47178, 10, -4 },
{ -58243, 10, -4 },
{ -5911, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
11,
12,
13,
15,
19,
20,
24
},
aid2 {
15,
20,
34,
16,
36,
17,
19,
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 { 846, 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 5
},
{
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 6
},
{
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 '00000371F07BB8000000000000000000000000000001E2C400002C40
00000580000000800000001E00100800000D28E18006010003C002008800255250008000002002
0008088108004888501A00C1001440000E9602888183BE11020E80000000000000000000000000
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 "(1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxo-N
11-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,
12-dicarboxamide"
},
{
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 "(1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxo-N
11-[2-(1-pyrrolidinyl)ethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11
,12-dicarboxamide"
},
{
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 "(1R,9S,10S,11S)-12-N-cy
clopentyl-10-(hydroxymethyl)-6-oxo-11-N-(2-pyrrolidin-1-ylethyl)-7,12-d
iazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide"
},
{
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 "(1R,9S,10S,11S)-12-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-
11-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-1
1,12-dicarboxamide"
},
{
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 "(1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxida
nylidene-N11-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4
-diene-11,12-dicarboxamide"
},
{
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 "(1R,9S,10S,11S)-N
'-cyclopentyl-6-keto-10-methylol-N-(2-pyrrolidinoethyl)-7,12-diazatricyclo[7.2
.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H35N5O4/c30-15-17-19-14-28-18(8-5-9-20(28)31)2
2(29(19)24(33)26-16-6-1-2-7-16)21(17)23(32)25-10-13-27-11-3-4-12-27/h5,8-9,16-
17,19,21-22,30H,1-4,6-7,10-15H2,(H,25,32)(H,26,33)/t17-,19-,21+,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LNPUGDVIARYJMT-IVOMFYJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 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 "457.26890461"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H35N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)NC(=O)N2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NCCN5CCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)NC(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3
CO)C(=O)NCCN5CCCC5"
},
{
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 { 105, 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 "457.26890461"
}
},
count {
heavy-atom 33,
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
}
}
}