PC-Compounds ::= {
{
id {
id cid 54664482
},
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,
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,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
15,
49,
14,
17,
23,
8,
10,
14,
12,
13,
23,
17,
26,
47,
9,
12,
29,
11,
15,
30,
11,
13,
31,
17,
32,
33,
34,
20,
16,
35,
36,
18,
19,
37,
21,
38,
39,
22,
40,
41,
24,
42,
22,
43,
44,
45,
46,
25,
25,
48,
50,
27,
51,
52,
28,
53,
54,
55,
56,
57
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 13,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 10,
bottom 17,
below 32,
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
},
conformers {
{
x {
{ 92055, 10, -4 },
{ 38379, 10, -4 },
{ 72147, 10, -4 },
{ 2, 10, 0 },
{ 53379, 10, -4 },
{ 37657, 10, -4 },
{ 87147, 10, -4 },
{ 60745, 10, -4 },
{ 74735, 10, -4 },
{ 58157, 10, -4 },
{ 72147, 10, -4 },
{ 40413, 10, -4 },
{ 45947, 10, -4 },
{ 48379, 10, -4 },
{ 83395, 10, -4 },
{ 53379, 10, -4 },
{ 77147, 10, -4 },
{ 63324, 10, -4 },
{ 49312, 10, -4 },
{ 45381, 10, -4 },
{ 65404, 10, -4 },
{ 56743, 10, -4 },
{ 28225, 10, -4 },
{ 36054, 10, -4 },
{ 27418, 10, -4 },
{ 92147, 10, -4 },
{ 102147, 10, -4 },
{ 107147, 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 },
{ 56756, 10, -4 },
{ 63324, 10, -4 },
{ 6949, 10, -3 },
{ 45668, 10, -4 },
{ 43943, 10, -4 },
{ 5056, 10, -3 },
{ 713, 10, -2 },
{ 67925, 10, -4 },
{ 60388, 10, -4 },
{ 52136, 10, -4 },
{ 90247, 10, -4 },
{ 35645, 10, -4 },
{ 97425, 10, -4 },
{ 21836, 10, -4 },
{ 8632, 10, -3 },
{ 93223, 10, -4 },
{ 107973, 10, -4 },
{ 10107, 10, -3 },
{ 101777, 10, -4 },
{ 110247, 10, -4 },
{ 112516, 10, -4 }
},
y {
{ -6211, 10, -4 },
{ 17364, 10, -4 },
{ -33191, 10, -4 },
{ -1258, 10, -3 },
{ 8704, 10, -4 },
{ -13846, 10, -4 },
{ -2453, 10, -3 },
{ -1123, 10, -4 },
{ -6211, 10, -4 },
{ -10782, 10, -4 },
{ -1587, 10, -3 },
{ -4234, 10, -4 },
{ -19438, 10, -4 },
{ 17364, 10, -4 },
{ -1211, 10, -4 },
{ 26024, 10, -4 },
{ -2453, 10, -3 },
{ 27069, 10, -4 },
{ 3516, 10, -3 },
{ -29839, 10, -4 },
{ 36851, 10, -4 },
{ 41851, 10, -4 },
{ -18268, 10, -4 },
{ -34478, 10, -4 },
{ -28653, 10, -4 },
{ -33191, 10, -4 },
{ -33191, 10, -4 },
{ -41851, 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 },
{ 20824, 10, -4 },
{ 20869, 10, -4 },
{ 26421, 10, -4 },
{ 40175, 10, -4 },
{ 3206, 10, -3 },
{ -33247, 10, -4 },
{ 34935, 10, -4 },
{ 42515, 10, -4 },
{ 46867, 10, -4 },
{ 45999, 10, -4 },
{ -19161, 10, -4 },
{ -40664, 10, -4 },
{ -3111, 10, -4 },
{ -31349, 10, -4 },
{ -35311, 10, -4 },
{ -39296, 10, -4 },
{ -3107, 10, -3 },
{ -27085, 10, -4 },
{ -44951, 10, -4 },
{ -4722, 10, -3 },
{ -38751, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
20,
23,
24
},
aid2 {
13,
23,
29,
15,
31,
17,
20,
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 { 725, 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 '00000371E07B38000000000000000000000000000001E20000002C40
00000580000000800000001E00100800000D28E18006020003C002008800255250008000002002
0008088108004808501A00C100144000069600888183BE19020E80000000000000000000000000
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)-12-(cyclopentanecarbonyl)-10-(hydroxymethy
l)-6-oxo-N-propyl-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 "(1R,9S,10S,11S)-12-[cyclopentyl(oxo)methyl]-10-(hydroxymet
hyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxam
ide"
},
{
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-(cyclopenta
necarbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-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 "(1R,9S,10S,11S)-12-(cyclopentanecarbonyl)-10-(hydroxymethy
l)-6-oxo-N-propyl-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 "(1R,9S,10S,11S)-12-cyclopentylcarbonyl-10-(hydroxymethyl)-
6-oxidanylidene-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-car
boxamide"
},
{
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)-12-(cyclopentanecarbonyl)-6-keto-10-methyl
ol-N-propyl-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/C21H29N3O4/c1-2-10-22-20(27)18-14(12-25)16-11-23-
15(8-5-9-17(23)26)19(18)24(16)21(28)13-6-3-4-7-13/h5,8-9,13-14,16,18-19,25H,2-
4,6-7,10-12H2,1H3,(H,22,27)/t14-,16-,18+,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQLMCAKTHKQMAA-JZGRTCEGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "387.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2C(=O)C4CCCC4)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2C(=O)C
4CCCC4)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 { 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 "387.21580641"
}
},
count {
heavy-atom 28,
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
}
}
}