PC-Compounds ::= {
{
id {
id cid 60193913
},
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,
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,
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,
13,
13,
14,
15,
15,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35
},
aid2 {
15,
56,
16,
18,
22,
32,
35,
9,
11,
16,
13,
14,
22,
18,
28,
54,
10,
13,
36,
12,
15,
37,
12,
14,
38,
18,
39,
40,
41,
21,
42,
43,
17,
19,
20,
44,
23,
45,
46,
24,
47,
48,
26,
49,
25,
24,
50,
51,
52,
53,
26,
27,
55,
29,
30,
32,
57,
58,
31,
59,
60,
33,
61,
34,
62,
63,
64,
65,
34,
66,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 14,
bottom 12,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 11,
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 {
{ 111651, 10, -4 },
{ 57975, 10, -4 },
{ 91742, 10, -4 },
{ 39596, 10, -4 },
{ 126742, 10, -4 },
{ 72975, 10, -4 },
{ 57252, 10, -4 },
{ 106742, 10, -4 },
{ 80341, 10, -4 },
{ 94331, 10, -4 },
{ 77753, 10, -4 },
{ 91742, 10, -4 },
{ 60009, 10, -4 },
{ 65543, 10, -4 },
{ 102991, 10, -4 },
{ 67975, 10, -4 },
{ 72975, 10, -4 },
{ 96742, 10, -4 },
{ 8292, 10, -3 },
{ 68908, 10, -4 },
{ 64976, 10, -4 },
{ 47821, 10, -4 },
{ 84999, 10, -4 },
{ 76339, 10, -4 },
{ 47014, 10, -4 },
{ 5565, 10, -3 },
{ 3801, 10, -3 },
{ 111742, 10, -4 },
{ 29741, 10, -4 },
{ 37274, 10, -4 },
{ 20736, 10, -4 },
{ 121742, 10, -4 },
{ 28269, 10, -4 },
{ 2, 10, 0 },
{ 136742, 10, -4 },
{ 82541, 10, -4 },
{ 99249, 10, -4 },
{ 75553, 10, -4 },
{ 87758, 10, -4 },
{ 59958, 10, -4 },
{ 53866, 10, -4 },
{ 106976, 10, -4 },
{ 99006, 10, -4 },
{ 76352, 10, -4 },
{ 8292, 10, -3 },
{ 89086, 10, -4 },
{ 65263, 10, -4 },
{ 63538, 10, -4 },
{ 70156, 10, -4 },
{ 90896, 10, -4 },
{ 87521, 10, -4 },
{ 79983, 10, -4 },
{ 71732, 10, -4 },
{ 109842, 10, -4 },
{ 55241, 10, -4 },
{ 11702, 10, -3 },
{ 105916, 10, -4 },
{ 112819, 10, -4 },
{ 34065, 10, -4 },
{ 26116, 10, -4 },
{ 424, 10, -2 },
{ 1905, 10, -3 },
{ 14568, 10, -4 },
{ 127568, 10, -4 },
{ 120666, 10, -4 },
{ 23945, 10, -4 },
{ 31894, 10, -4 },
{ 1399, 10, -3 },
{ 17456, 10, -4 },
{ 136742, 10, -4 },
{ 142942, 10, -4 },
{ 136742, 10, -4 }
},
y {
{ -3474, 10, -4 },
{ 201, 10, -2 },
{ -30454, 10, -4 },
{ -9844, 10, -4 },
{ -39114, 10, -4 },
{ 1144, 10, -3 },
{ -1111, 10, -3 },
{ -21794, 10, -4 },
{ 1614, 10, -4 },
{ -3474, 10, -4 },
{ -8045, 10, -4 },
{ -13134, 10, -4 },
{ -1497, 10, -4 },
{ -16702, 10, -4 },
{ 1526, 10, -4 },
{ 201, 10, -2 },
{ 28761, 10, -4 },
{ -21794, 10, -4 },
{ 29806, 10, -4 },
{ 37896, 10, -4 },
{ -27103, 10, -4 },
{ -15531, 10, -4 },
{ 39587, 10, -4 },
{ 44587, 10, -4 },
{ -25916, 10, -4 },
{ -31741, 10, -4 },
{ -30265, 10, -4 },
{ -30454, 10, -4 },
{ -24642, 10, -4 },
{ -40238, 10, -4 },
{ -28991, 10, -4 },
{ -30454, 10, -4 },
{ -44587, 10, -4 },
{ -38964, 10, -4 },
{ -39114, 10, -4 },
{ 9824, 10, -4 },
{ -7249, 10, -4 },
{ -16256, 10, -4 },
{ -17884, 10, -4 },
{ 4702, 10, -4 },
{ -66, 10, -3 },
{ 6275, 10, -4 },
{ 6275, 10, -4 },
{ 23561, 10, -4 },
{ 23606, 10, -4 },
{ 29158, 10, -4 },
{ 42912, 10, -4 },
{ 34796, 10, -4 },
{ -3051, 10, -3 },
{ 37671, 10, -4 },
{ 45251, 10, -4 },
{ 49603, 10, -4 },
{ 48736, 10, -4 },
{ -16424, 10, -4 },
{ -37928, 10, -4 },
{ -374, 10, -4 },
{ -32575, 10, -4 },
{ -3656, 10, -3 },
{ -20198, 10, -4 },
{ -19612, 10, -4 },
{ -43725, 10, -4 },
{ -23024, 10, -4 },
{ -29615, 10, -4 },
{ -28333, 10, -4 },
{ -24348, 10, -4 },
{ -49031, 10, -4 },
{ -49617, 10, -4 },
{ -3744, 10, -3 },
{ -44618, 10, -4 },
{ -45314, 10, -4 },
{ -39114, 10, -4 },
{ -32914, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
11,
12,
14,
21,
22,
25
},
aid2 {
14,
22,
36,
15,
38,
18,
21,
26,
25,
26
}
}
}
}
}
},
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 { 964, 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 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 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 '00000371F07B38000000000000000000000000000001E20000002C40
80000580000000800000001E00100800000D28E18006020003C006008802255250008000002002
000008810800480A501A00C100154000069600988183BE99828E80000000000000000000000000
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)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbon
yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-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 "(1R,9S,10S,11S)-5-(1-cyclohexenyl)-12-[cyclopentyl(oxo)met
hyl]-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7
]dodeca-2,4-diene-11-carboxamide"
},
{
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)-5-(cyclohexen-
1-yl)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-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 "(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbon
yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-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 "(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-cyclopentylcarbonyl
-10-(hydroxymethyl)-N-(2-methoxyethyl)-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 "(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbon
yl)-6-keto-N-(2-methoxyethyl)-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/C27H37N3O5/c1-35-14-13-28-25(32)23-20(16-31)22-15
-29-21(24(23)30(22)26(33)18-9-5-6-10-18)12-11-19(27(29)34)17-7-3-2-4-8-17/h7,1
1-12,18,20,22-24,31H,2-6,8-10,13-16H2,1H3,(H,28,32)/t20-,22-,23+,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FNFXKOVNMHKFFM-AZOUXBGGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "483.27332129"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H37N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "483.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CCCCC4)C1N2C(=O)C5CCCC5
)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@
@H]1N2C(=O)C5CCCC5)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 { 992, 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 "483.27332129"
}
},
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
}
}
}