PC-Compounds ::= {
{
id {
id cid 60187870
},
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 {
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,
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
}
},
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,
12,
12,
13,
14,
14,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31
},
aid2 {
14,
55,
15,
16,
19,
8,
11,
16,
12,
13,
19,
15,
18,
42,
9,
12,
32,
10,
14,
33,
11,
15,
34,
13,
35,
36,
37,
17,
38,
39,
26,
23,
40,
20,
21,
41,
22,
24,
43,
44,
25,
45,
46,
23,
27,
47,
25,
48,
49,
50,
51,
52,
53,
54,
28,
29,
30,
56,
57,
31,
58,
31,
59,
60,
61,
62
},
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 12,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 13,
below 35,
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
},
conformers {
{
x {
{ 34469, 10, -4 },
{ 54378, 10, -4 },
{ 88145, 10, -4 },
{ 106524, 10, -4 },
{ 73145, 10, -4 },
{ 88868, 10, -4 },
{ 39378, 10, -4 },
{ 65779, 10, -4 },
{ 5179, 10, -3 },
{ 54378, 10, -4 },
{ 68367, 10, -4 },
{ 86112, 10, -4 },
{ 80578, 10, -4 },
{ 43129, 10, -4 },
{ 49378, 10, -4 },
{ 78145, 10, -4 },
{ 81144, 10, -4 },
{ 34378, 10, -4 },
{ 98299, 10, -4 },
{ 38445, 10, -4 },
{ 24433, 10, -4 },
{ 99106, 10, -4 },
{ 9047, 10, -3 },
{ 31014, 10, -4 },
{ 22354, 10, -4 },
{ 73145, 10, -4 },
{ 108111, 10, -4 },
{ 116922, 10, -4 },
{ 109885, 10, -4 },
{ 124142, 10, -4 },
{ 119793, 10, -4 },
{ 63579, 10, -4 },
{ 46871, 10, -4 },
{ 58363, 10, -4 },
{ 70567, 10, -4 },
{ 86162, 10, -4 },
{ 92255, 10, -4 },
{ 39144, 10, -4 },
{ 47115, 10, -4 },
{ 75964, 10, -4 },
{ 40569, 10, -4 },
{ 36278, 10, -4 },
{ 43815, 10, -4 },
{ 4209, 10, -3 },
{ 18267, 10, -4 },
{ 24433, 10, -4 },
{ 90879, 10, -4 },
{ 35621, 10, -4 },
{ 2737, 10, -3 },
{ 19832, 10, -4 },
{ 16457, 10, -4 },
{ 67776, 10, -4 },
{ 70045, 10, -4 },
{ 78514, 10, -4 },
{ 291, 10, -2 },
{ 113435, 10, -4 },
{ 121656, 10, -4 },
{ 105595, 10, -4 },
{ 12794, 10, -3 },
{ 129413, 10, -4 },
{ 125627, 10, -4 },
{ 118316, 10, -4 }
},
y {
{ 5286, 10, -4 },
{ -21694, 10, -4 },
{ 2886, 10, -3 },
{ -1084, 10, -4 },
{ 202, 10, -2 },
{ -235, 10, -3 },
{ -13034, 10, -4 },
{ 10374, 10, -4 },
{ 5286, 10, -4 },
{ -4373, 10, -4 },
{ 715, 10, -4 },
{ 7263, 10, -4 },
{ -7942, 10, -4 },
{ 10286, 10, -4 },
{ -13034, 10, -4 },
{ 2886, 10, -3 },
{ -18343, 10, -4 },
{ -21694, 10, -4 },
{ -6771, 10, -4 },
{ -30829, 10, -4 },
{ -22739, 10, -4 },
{ -17156, 10, -4 },
{ -22981, 10, -4 },
{ -37521, 10, -4 },
{ -32521, 10, -4 },
{ 37521, 10, -4 },
{ -21505, 10, -4 },
{ -16777, 10, -4 },
{ -31347, 10, -4 },
{ -23695, 10, -4 },
{ -327, 10, -2 },
{ 18584, 10, -4 },
{ 1512, 10, -4 },
{ -9123, 10, -4 },
{ -7496, 10, -4 },
{ 13462, 10, -4 },
{ 8101, 10, -4 },
{ 15035, 10, -4 },
{ 15035, 10, -4 },
{ -2175, 10, -3 },
{ -22018, 10, -4 },
{ -7664, 10, -4 },
{ -27729, 10, -4 },
{ -35845, 10, -4 },
{ -22091, 10, -4 },
{ -16539, 10, -4 },
{ -29168, 10, -4 },
{ -41669, 10, -4 },
{ -42537, 10, -4 },
{ -38185, 10, -4 },
{ -30605, 10, -4 },
{ 34421, 10, -4 },
{ 4289, 10, -3 },
{ 40621, 10, -4 },
{ 8386, 10, -4 },
{ -1165, 10, -3 },
{ -12773, 10, -4 },
{ -35823, 10, -4 },
{ -18795, 10, -4 },
{ -26961, 10, -4 },
{ -34798, 10, -4 },
{ -38722, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
17,
19,
22
},
aid2 {
13,
19,
32,
14,
15,
35,
17,
23,
22,
23
}
}
}
}
}
},
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 { 899, 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 4
},
{
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 '00000371E07B38000000000000000000000000000001E20400002C40
00000580000000800000001E00100800000D28E18006020003C002008802255250008000002002
0000088108004808501A00C100144000069600888183BE99028E80000000000000000000000000
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)-12-acetyl-5-(cyclopenten-1-yl)-N-cyclopent
yl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-
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 "(1S,9R,10R,11R)-12-acetyl-5-(1-cyclopentenyl)-N-cyclopenty
l-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-c
arboxamide"
},
{
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)-12-acetyl-5-(c
yclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricy
clo[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)-12-acetyl-5-(cyclopenten-1-yl)-N-cyclopent
yl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-
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 "(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-cyclopentyl-12-etha
noyl-10-(hydroxymethyl)-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)-12-acetyl-5-(cyclopenten-1-yl)-N-cyclopent
yl-6-keto-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carbox
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H31N3O4/c1-14(29)27-20-12-26-19(11-10-17(24(26
)31)15-6-2-3-7-15)22(27)21(18(20)13-28)23(30)25-16-8-4-5-9-16/h6,10-11,16,18,2
0-22,28H,2-5,7-9,12-13H2,1H3,(H,25,30)/t18-,20-,21+,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RORARJSETYGBCZ-VXSCBNMQSA-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 "425.23145648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H31N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1C2CN3C(=CC=C(C3=O)C4=CCCC4)C1C(C2CO)C(=O)NC5CCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]1[C@@H]([C@H]
2CO)C(=O)NC5CCCC5"
},
{
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 { 9, 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 "425.23145648"
}
},
count {
heavy-atom 31,
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
}
}
}