PC-Compounds ::= {
{
id {
id cid 511027
},
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
element {
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
38,
38,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
13,
15,
12,
47,
14,
48,
16,
70,
28,
35,
13,
17,
18,
18,
19,
28,
37,
79,
36,
37,
84,
35,
37,
13,
14,
41,
42,
15,
43,
16,
44,
45,
46,
19,
28,
49,
35,
21,
22,
50,
51,
23,
52,
53,
24,
54,
55,
25,
56,
57,
26,
58,
59,
27,
60,
61,
30,
62,
63,
29,
64,
65,
31,
68,
69,
32,
66,
67,
33,
71,
72,
34,
73,
74,
36,
75,
76,
38,
77,
78,
80,
81,
39,
82,
83,
40,
85,
86,
87,
88,
89
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 13,
bottom 14,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 7,
bottom 12,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 15,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
below 44,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
conformers {
{
x {
{ 193093, 10, -4 },
{ 216607, 10, -4 },
{ 216536, 10, -4 },
{ 186035, 10, -4 },
{ 180818, 10, -4 },
{ 181027, 10, -4 },
{ 195938, 10, -4 },
{ 196018, 10, -4 },
{ 168903, 10, -4 },
{ 15461, 10, -3 },
{ 168993, 10, -4 },
{ 208497, 10, -4 },
{ 198997, 10, -4 },
{ 208465, 10, -4 },
{ 198944, 10, -4 },
{ 195823, 10, -4 },
{ 186491, 10, -4 },
{ 201814, 10, -4 },
{ 186541, 10, -4 },
{ 89826, 10, -4 },
{ 94783, 10, -4 },
{ 79826, 10, -4 },
{ 104783, 10, -4 },
{ 7487, 10, -3 },
{ 10974, 10, -3 },
{ 6487, 10, -3 },
{ 11974, 10, -3 },
{ 178641, 10, -4 },
{ 124696, 10, -4 },
{ 59913, 10, -4 },
{ 134696, 10, -4 },
{ 49913, 10, -4 },
{ 139653, 10, -4 },
{ 44957, 10, -4 },
{ 178753, 10, -4 },
{ 149653, 10, -4 },
{ 16461, 10, -3 },
{ 34957, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 214012, 10, -4 },
{ 203395, 10, -4 },
{ 213998, 10, -4 },
{ 192817, 10, -4 },
{ 20196, 10, -3 },
{ 196019, 10, -4 },
{ 222262, 10, -4 },
{ 215868, 10, -4 },
{ 208014, 10, -4 },
{ 8878, 10, -3 },
{ 95663, 10, -4 },
{ 95829, 10, -4 },
{ 88947, 10, -4 },
{ 80873, 10, -4 },
{ 7399, 10, -3 },
{ 103737, 10, -4 },
{ 11062, 10, -3 },
{ 73824, 10, -4 },
{ 80706, 10, -4 },
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{ 65916, 10, -4 },
{ 59033, 10, -4 },
{ 118693, 10, -4 },
{ 125576, 10, -4 },
{ 58867, 10, -4 },
{ 6575, 10, -3 },
{ 125743, 10, -4 },
{ 11886, 10, -3 },
{ 1841, 10, -2 },
{ 13365, 10, -3 },
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{ 50959, 10, -4 },
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{ 4391, 10, -3 },
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{ 2912, 10, -3 },
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{ 28954, 10, -4 },
{ 35836, 10, -4 },
{ 19969, 10, -4 },
{ 138, 10, -2 },
{ 20031, 10, -4 }
},
y {
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{ 28655, 10, -4 },
{ 5041, 10, -3 },
{ 59113, 10, -4 },
{ 34726, 10, -4 },
{ -7242, 10, -4 },
{ 21865, 10, -4 },
{ 577, 10, -3 },
{ 22692, 10, -4 },
{ 13611, 10, -4 },
{ 4673, 10, -4 },
{ 34506, 10, -4 },
{ 31385, 10, -4 },
{ 44506, 10, -4 },
{ 47565, 10, -4 },
{ 57066, 10, -4 },
{ 1877, 10, -3 },
{ 13846, 10, -4 },
{ 877, 10, -3 },
{ -30014, 10, -4 },
{ -21329, 10, -4 },
{ -30064, 10, -4 },
{ -21279, 10, -4 },
{ -38749, 10, -4 },
{ -12594, 10, -4 },
{ -38799, 10, -4 },
{ -12544, 10, -4 },
{ 24966, 10, -4 },
{ -3859, 10, -4 },
{ -47484, 10, -4 },
{ -3809, 10, -4 },
{ -47534, 10, -4 },
{ 4876, 10, -4 },
{ -56219, 10, -4 },
{ 2496, 10, -4 },
{ 4926, 10, -4 },
{ 13661, 10, -4 },
{ -56268, 10, -4 },
{ -64954, 10, -4 },
{ -65003, 10, -4 },
{ 37339, 10, -4 },
{ 27015, 10, -4 },
{ 4171, 10, -3 },
{ 48515, 10, -4 },
{ 57949, 10, -4 },
{ 63263, 10, -4 },
{ 31195, 10, -4 },
{ 56574, 10, -4 },
{ 13877, 10, -4 },
{ -36125, 10, -4 },
{ -32105, 10, -4 },
{ -15218, 10, -4 },
{ -19237, 10, -4 },
{ -23952, 10, -4 },
{ -27972, 10, -4 },
{ -2739, 10, -3 },
{ -2337, 10, -3 },
{ -4486, 10, -3 },
{ -4084, 10, -3 },
{ -6483, 10, -4 },
{ -10502, 10, -4 },
{ -32688, 10, -4 },
{ -36707, 10, -4 },
{ -18655, 10, -4 },
{ -14635, 10, -4 },
{ -53595, 10, -4 },
{ -49575, 10, -4 },
{ 2252, 10, -4 },
{ -1767, 10, -4 },
{ 65003, 10, -4 },
{ -992, 10, -3 },
{ -59, 10, -2 },
{ -41422, 10, -4 },
{ -45442, 10, -4 },
{ 10987, 10, -4 },
{ 6968, 10, -4 },
{ -6233, 10, -3 },
{ -5831, 10, -3 },
{ 2752, 10, -3 },
{ -1185, 10, -4 },
{ 2835, 10, -4 },
{ -50157, 10, -4 },
{ -54177, 10, -4 },
{ 18965, 10, -4 },
{ -71065, 10, -4 },
{ -67045, 10, -4 },
{ -58804, 10, -4 },
{ -65034, 10, -4 },
{ -71203, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
11,
12,
13,
14,
15,
17,
17,
19
},
aid2 {
17,
18,
18,
19,
28,
37,
35,
37,
2,
7,
3,
16,
19,
28,
35
}
}
}
}
}
},
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 { 799, 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 7
},
{
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 5
},
{
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 20
},
{
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 '00000371F07BB8000000000000000000000000000001624000000000
00000400000000818000001E0010080000081CE19606079017CC1600A8010571740080802D1710
A0015881A8544083581A40C8201E41884F1102D30161F5B0820000000000000000000000000000
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro
furan-2-yl]-6-(octadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione"
},
{
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany
l]-6-(octadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione"
},
{
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-[(2R,3R,4S,5R)-3,4-dihydroxy
-5-(hydroxymethyl)oxolan-2-yl]-6-(octadecylamino)-7H-imidazo[4,5-e][1,3
]diazepine-4,8-dione"
},
{
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y
l]-6-(octadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione"
},
{
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-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan
-2-yl]-6-(octadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione"
},
{
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-
2-yl]-6-(stearylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-1
6-17-18-30-29-32-26(38)22-23(27(39)33-29)34(20-31-22)28-25(37)24(36)21(19-35)4
0-28/h20-21,24-25,28,35-37H,2-19H2,1H3,(H2,30,32,33,38,39)/t21-,24-,25-,28-/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UAVIGKIVXAAMQZ-VGSCBBJJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 72, 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 "563.36828430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H49N5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "563.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)C3C(C(C(O3
)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@H]3[C@@
H]([C@@H]([C@H](O3)CO)O)O"
},
{
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 { 158, 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 "563.36828430"
}
},
count {
heavy-atom 40,
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
}
}
}