PC-Compounds ::= {
{
id {
id cid 60193068
},
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
},
element {
o,
o,
o,
o,
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,
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,
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,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31
},
aid2 {
15,
29,
21,
25,
20,
22,
9,
20,
43,
16,
19,
52,
17,
22,
26,
20,
27,
58,
10,
11,
32,
12,
33,
34,
13,
35,
36,
13,
37,
38,
39,
40,
15,
16,
18,
41,
17,
42,
44,
45,
46,
47,
48,
49,
50,
21,
23,
51,
53,
54,
24,
55,
56,
57,
25,
28,
30,
59,
60,
61,
28,
31,
62,
63,
64,
65,
31,
66,
67
},
order {
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 18,
bottom 16,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 17,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 23,
bottom 21,
below 51,
parity counterclockwise,
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
},
conformers {
{
x {
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 71578, 10, -4 },
{ 7198, 10, -3 },
{ 88898, 10, -4 },
{ 35, 10, -1 },
{ 5866, 10, -3 },
{ 8018, 10, -3 },
{ 88937, 10, -4 },
{ 9705, 10, -3 },
{ 80869, 10, -4 },
{ 93996, 10, -4 },
{ 83996, 10, -4 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 80219, 10, -4 },
{ 35, 10, -1 },
{ 6232, 10, -3 },
{ 2, 10, 0 },
{ 6232, 10, -3 },
{ 5366, 10, -3 },
{ 65074, 10, -4 },
{ 71501, 10, -4 },
{ 7142, 10, -3 },
{ 45, 10, -1 },
{ 535, 10, -2 },
{ 6248, 10, -3 },
{ 9445, 10, -3 },
{ 100129, 10, -4 },
{ 102723, 10, -4 },
{ 75215, 10, -4 },
{ 77749, 10, -4 },
{ 100066, 10, -4 },
{ 93372, 10, -4 },
{ 84668, 10, -4 },
{ 77937, 10, -4 },
{ 288, 10, -2 },
{ 419, 10, -2 },
{ 94256, 10, -4 },
{ 2525, 10, -3 },
{ 2525, 10, -3 },
{ 48923, 10, -4 },
{ 54384, 10, -4 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 },
{ 269, 10, -2 },
{ 412, 10, -2 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 85538, 10, -4 },
{ 60318, 10, -4 },
{ 69051, 10, -4 },
{ 69831, 10, -4 },
{ 76754, 10, -4 },
{ 39631, 10, -4 },
{ 419, 10, -2 },
{ 50369, 10, -4 },
{ 48095, 10, -4 },
{ 62456, 10, -4 }
},
y {
{ -47733, 10, -4 },
{ -4432, 10, -4 },
{ 31052, 10, -4 },
{ -11844, 10, -4 },
{ 30986, 10, -4 },
{ -21752, 10, -4 },
{ -25412, 10, -4 },
{ 16019, 10, -4 },
{ 40986, 10, -4 },
{ 46832, 10, -4 },
{ 46895, 10, -4 },
{ 56355, 10, -4 },
{ 56393, 10, -4 },
{ -39073, 10, -4 },
{ -39073, 10, -4 },
{ -30412, 10, -4 },
{ -30412, 10, -4 },
{ -47733, 10, -4 },
{ -13092, 10, -4 },
{ 26019, 10, -4 },
{ -4432, 10, -4 },
{ -14432, 10, -4 },
{ -13092, 10, -4 },
{ -4432, 10, -4 },
{ 568, 10, -4 },
{ -33085, 10, -4 },
{ 11053, 10, -4 },
{ 637, 10, -4 },
{ -56393, 10, -4 },
{ 10983, 10, -4 },
{ 16261, 10, -4 },
{ 3815, 10, -3 },
{ 41451, 10, -4 },
{ 49332, 10, -4 },
{ 49438, 10, -4 },
{ 41537, 10, -4 },
{ 5762, 10, -3 },
{ 62523, 10, -4 },
{ 62557, 10, -4 },
{ 57706, 10, -4 },
{ -39073, 10, -4 },
{ -44442, 10, -4 },
{ 27865, 10, -4 },
{ -26427, 10, -4 },
{ -34398, 10, -4 },
{ -24307, 10, -4 },
{ -34797, 10, -4 },
{ -44633, 10, -4 },
{ -53102, 10, -4 },
{ -50833, 10, -4 },
{ -18461, 10, -4 },
{ -21752, 10, -4 },
{ 1674, 10, -4 },
{ -2311, 10, -4 },
{ -6892, 10, -4 },
{ -13092, 10, -4 },
{ -19292, 10, -4 },
{ 12899, 10, -4 },
{ -37061, 10, -4 },
{ -37841, 10, -4 },
{ -29108, 10, -4 },
{ -2525, 10, -4 },
{ -53293, 10, -4 },
{ -61763, 10, -4 },
{ -59493, 10, -4 },
{ 14021, 10, -4 },
{ 22461, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
19,
24,
24,
25,
27,
27,
30
},
aid2 {
18,
1,
23,
25,
28,
30,
28,
31,
31
}
}
}
}
}
},
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 { 598, 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 3
},
{
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 '00000371F07BB8000000000000000000000000000001800000003000
00000000000000010000001E00100000000D3CE1980633C683C004008802255250008208002522
000888810E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000
100000000000000000'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 "1-cyclopentyl-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-
oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea"
},
{
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 "1-cyclopentyl-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-
oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea"
},
{
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 "1-cyclopentyl-3-[(4S,7S,8S)-8-methoxy
-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-t
rien-14-yl]urea"
},
{
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 "1-cyclopentyl-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-
oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea"
},
{
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 "1-cyclopentyl-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-
oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]
urea"
},
{
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 "1-cyclopentyl-3-[(4S,7S,8S)-11-keto-8-methoxy-4,7,10-trime
thyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H36N4O4/c1-15-12-24-16(2)14-31-20-10-9-18(26-2
3(29)25-17-7-5-6-8-17)11-19(20)22(28)27(3)13-21(15)30-4/h9-11,15-17,21,24H,5-8
,12-14H2,1-4H3,(H2,25,26,29)/t15-,16-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CYBXXMFHQYVKCO-CKJXQJPGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "432.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CNC(COC2=C(C=C(C=C2)NC(=O)NC3CCCC3)C(=O)N(CC1OC)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCC3)C(=O)N(C[C@H
]1OC)C)C"
},
{
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 { 919, 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 "432.27365564"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}