PC-Compounds ::= {
{
id {
id cid 54661087
},
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,
69,
70,
71,
72
},
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
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,
13,
14,
14,
15,
15,
16,
17,
17,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35
},
aid2 {
17,
53,
18,
19,
21,
34,
35,
11,
13,
19,
15,
16,
21,
19,
22,
46,
18,
29,
47,
31,
32,
33,
12,
15,
36,
14,
17,
37,
14,
16,
38,
18,
39,
40,
41,
20,
42,
43,
25,
44,
26,
23,
24,
45,
27,
48,
49,
28,
50,
51,
26,
52,
54,
28,
55,
56,
57,
58,
30,
59,
60,
31,
61,
62,
63,
64,
34,
65,
66,
35,
67,
68,
69,
70,
71,
72
},
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,
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,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 12,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 17,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 16,
bottom 14,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 13,
bottom 18,
below 39,
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,
69,
70,
71,
72
},
conformers {
{
x {
{ 92055, 10, -4 },
{ 72147, 10, -4 },
{ 38379, 10, -4 },
{ 2, 10, 0 },
{ 137147, 10, -4 },
{ 53379, 10, -4 },
{ 37657, 10, -4 },
{ 53379, 10, -4 },
{ 87147, 10, -4 },
{ 117147, 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 },
{ 107147, 10, -4 },
{ 122147, 10, -4 },
{ 122147, 10, -4 },
{ 132147, 10, -4 },
{ 132147, 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 },
{ 10132, 10, -3 },
{ 108223, 10, -4 },
{ 123223, 10, -4 },
{ 11632, 10, -3 },
{ 11632, 10, -3 },
{ 123223, 10, -4 },
{ 137973, 10, -4 },
{ 13107, 10, -3 },
{ 13107, 10, -3 },
{ 137973, 10, -4 }
},
y {
{ -6211, 10, -4 },
{ -33191, 10, -4 },
{ 17364, 10, -4 },
{ -1258, 10, -3 },
{ -41851, 10, -4 },
{ 8704, 10, -4 },
{ -13846, 10, -4 },
{ 26024, 10, -4 },
{ -2453, 10, -3 },
{ -41851, 10, -4 },
{ -1123, 10, -4 },
{ -6211, 10, -4 },
{ -10782, 10, -4 },
{ -1587, 10, -3 },
{ -4234, 10, -4 },
{ -19438, 10, -4 },
{ -1211, 10, -4 },
{ -2453, 10, -3 },
{ 17364, 10, -4 },
{ -29839, 10, -4 },
{ -18268, 10, -4 },
{ 34684, 10, -4 },
{ 4382, 10, -3 },
{ 3573, 10, -3 },
{ -34478, 10, -4 },
{ -28653, 10, -4 },
{ 50511, 10, -4 },
{ 45511, 10, -4 },
{ -33191, 10, -4 },
{ -33191, 10, -4 },
{ -41851, 10, -4 },
{ -33191, 10, -4 },
{ -50511, 10, -4 },
{ -33191, 10, -4 },
{ -50511, 10, -4 },
{ 7088, 10, -4 },
{ -9985, 10, -4 },
{ -18992, 10, -4 },
{ -2062, 10, -3 },
{ 1966, 10, -4 },
{ -3396, 10, -4 },
{ 3539, 10, -4 },
{ 3539, 10, -4 },
{ -33247, 10, -4 },
{ 35009, 10, -4 },
{ 26024, 10, -4 },
{ -19161, 10, -4 },
{ 4072, 10, -3 },
{ 48836, 10, -4 },
{ 35082, 10, -4 },
{ 2953, 10, -3 },
{ -40664, 10, -4 },
{ -3111, 10, -4 },
{ -31349, 10, -4 },
{ 5466, 10, -3 },
{ 55527, 10, -4 },
{ 51175, 10, -4 },
{ 43595, 10, -4 },
{ -35311, 10, -4 },
{ -39296, 10, -4 },
{ -3107, 10, -3 },
{ -27085, 10, -4 },
{ -43971, 10, -4 },
{ -47957, 10, -4 },
{ -27085, 10, -4 },
{ -3107, 10, -3 },
{ -52632, 10, -4 },
{ -56617, 10, -4 },
{ -3107, 10, -3 },
{ -27085, 10, -4 },
{ -56617, 10, -4 },
{ -52632, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
12,
13,
14,
16,
20,
21,
25
},
aid2 {
16,
21,
36,
17,
38,
18,
20,
25,
26,
26
}
}
}
}
}
},
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 { 88, 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 6
},
{
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 7
},
{
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 '00000371F07BB8000000000000000000000000000001E20000002C58
80000580000000800000001E00100800000D28E18006010003C006008800255250008000002002
000808810800488A501A00C1001740000E9602988183BE11020E80000000000000000000000000
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)-N11-(3-
morpholinopropyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-d
icarboxamide"
},
{
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)-N11-[3-
(4-morpholinyl)propyl]-6-oxo-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)-11-N-(3-morpholin-4-ylpropyl)-6-oxo-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)-11-N-(
3-morpholin-4-ylpropyl)-6-oxo-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)-N11-(3-
morpholin-4-ylpropyl)-6-oxidanylidene-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-(3-morpholinopropyl)-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/C25H37N5O5/c31-16-18-20-15-29-19(7-3-8-21(29)32)2
3(30(20)25(34)27-17-5-1-2-6-17)22(18)24(33)26-9-4-10-28-11-13-35-14-12-28/h3,7
-8,17-18,20,22-23,31H,1-2,4-6,9-16H2,(H,26,33)(H,27,34)/t18-,20-,22+,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 "RTKWEIPARALZJI-SQMBMXPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -7, 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 "487.27946930"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H37N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.6"
},
{
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)NCCCN5CCOC
C5"
},
{
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)NCCCN5CCOCC5"
},
{
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 { 114, 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 "487.27946930"
}
},
count {
heavy-atom 35,
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
}
}
}