PC-Compounds ::= {
{
id {
id cid 71103219
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
18,
19,
20,
21,
21,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
12,
42,
13,
43,
17,
19,
51,
23,
52,
20,
28,
57,
29,
15,
25,
26,
29,
55,
56,
12,
13,
15,
36,
14,
37,
17,
19,
16,
18,
38,
20,
39,
17,
23,
21,
40,
41,
22,
22,
24,
27,
29,
24,
28,
44,
45,
46,
47,
48,
49,
30,
50,
31,
31,
32,
33,
34,
53,
35,
54,
35,
58,
59
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 17,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 16,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 11,
bottom 20,
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
},
conformers {
{
x {
{ 82894, 10, -4 },
{ 9207, 10, -3 },
{ 82894, 10, -4 },
{ 104693, 10, -4 },
{ 6541, 10, -3 },
{ 11946, 10, -3 },
{ 47926, 10, -4 },
{ 119422, 10, -4 },
{ 101266, 10, -4 },
{ 12814, 10, -3 },
{ 9207, 10, -3 },
{ 8301, 10, -3 },
{ 9207, 10, -3 },
{ 7407, 10, -3 },
{ 101382, 10, -4 },
{ 7407, 10, -3 },
{ 8301, 10, -3 },
{ 6541, 10, -3 },
{ 101382, 10, -4 },
{ 11082, 10, -3 },
{ 5675, 10, -3 },
{ 11082, 10, -3 },
{ 6541, 10, -3 },
{ 5675, 10, -3 },
{ 109868, 10, -4 },
{ 92549, 10, -4 },
{ 4781, 10, -3 },
{ 4781, 10, -3 },
{ 11946, 10, -3 },
{ 38749, 10, -4 },
{ 38749, 10, -4 },
{ 29438, 10, -4 },
{ 29438, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 91998, 10, -4 },
{ 88349, 10, -4 },
{ 74004, 10, -4 },
{ 95971, 10, -4 },
{ 61424, 10, -4 },
{ 69395, 10, -4 },
{ 77489, 10, -4 },
{ 96055, 10, -4 },
{ 106706, 10, -4 },
{ 115201, 10, -4 },
{ 11303, 10, -3 },
{ 89511, 10, -4 },
{ 87144, 10, -4 },
{ 95586, 10, -4 },
{ 47882, 10, -4 },
{ 110786, 10, -4 },
{ 6004, 10, -3 },
{ 2951, 10, -3 },
{ 2951, 10, -3 },
{ 133497, 10, -4 },
{ 128164, 10, -4 },
{ 42593, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -19162, 10, -4 },
{ 16392, 10, -4 },
{ 2153, 10, -3 },
{ 21398, 10, -4 },
{ 21184, 10, -4 },
{ -9274, 10, -4 },
{ 2153, 10, -3 },
{ 21643, 10, -4 },
{ -19592, 10, -4 },
{ 6676, 10, -4 },
{ -4024, 10, -4 },
{ -9162, 10, -4 },
{ 6392, 10, -4 },
{ -3816, 10, -4 },
{ -9593, 10, -4 },
{ 6184, 10, -4 },
{ 11531, 10, -4 },
{ -8816, 10, -4 },
{ 11962, 10, -4 },
{ -4241, 10, -4 },
{ -3816, 10, -4 },
{ 6609, 10, -4 },
{ 11184, 10, -4 },
{ 6184, 10, -4 },
{ -24692, 10, -4 },
{ -24492, 10, -4 },
{ -9162, 10, -4 },
{ 11531, 10, -4 },
{ 11643, 10, -4 },
{ -4024, 10, -4 },
{ 6392, 10, -4 },
{ -9593, 10, -4 },
{ 11962, 10, -4 },
{ -4241, 10, -4 },
{ 6609, 10, -4 },
{ -10223, 10, -4 },
{ -12314, 10, -4 },
{ -12315, 10, -4 },
{ -1262, 10, -3 },
{ -13565, 10, -4 },
{ -13565, 10, -4 },
{ -22199, 10, -4 },
{ 21142, 10, -4 },
{ -30025, 10, -4 },
{ -27854, 10, -4 },
{ -19359, 10, -4 },
{ -19087, 10, -4 },
{ -2753, 10, -3 },
{ -29897, 10, -4 },
{ -15362, 10, -4 },
{ 22545, 10, -4 },
{ 24284, 10, -4 },
{ -15793, 10, -4 },
{ 18161, 10, -4 },
{ 9797, 10, -4 },
{ 476, 10, -4 },
{ 24692, 10, -4 },
{ -7361, 10, -4 },
{ 973, 10, -3 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
14,
15,
21,
21,
24,
27,
28,
30,
30,
31,
32,
33,
34
},
aid2 {
12,
2,
38,
9,
24,
27,
28,
30,
31,
31,
32,
33,
34,
35,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 105, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B3C000000000000000000000000000000000000003060
C1020000000000C15000001E00100800000D7CE198063206C34002008802A15210028200002020
00088801CC08C809373E8A913284700027E011099907FEEEF4AEC000030000180000C000061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentahydr
oxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentahydr
oxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,5S,5aR,14aR)
-4-(dimethylamino)-1,5,12,13,14a-pentahydroxy-3,14-dioxo-4a,5,5<
I>a,6-tetrahydro-4H-pentacene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentahydr
oxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentakis(
oxidanyl)-3,14-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxam
ide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentahydr
oxy-3,14-diketo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H24N2O8/c1-27(2)17-16-19(29)12-8-10-7-9-5-3-4-
6-11(9)18(28)13(10)20(30)14(12)22(32)25(16,35)23(33)15(21(17)31)24(26)34/h3-7,
12,16-17,19,28-30,33,35H,8H2,1-2H3,(H2,26,34)/t12-,16?,17+,19+,25+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CRTCZVYCCOPRHG-PFUUXTQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 15, 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 "480.15326573"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H24N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1C2C(C3CC4=CC5=CC=CC=C5C(=C4C(=C3C(=O)C2(C(=C(C1=O)C
(=O)N)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)[C@H]1C2[C@H]([C@@H]3CC4=CC5=CC=CC=C5C(=C4C(=C3C(=O)[
C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 182, 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 "480.15326573"
}
},
count {
heavy-atom 35,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}