PC-Compounds ::= {
{
id {
id cid 54679406
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
21,
22,
23,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38
},
aid2 {
15,
47,
17,
48,
19,
20,
56,
23,
57,
22,
30,
71,
31,
16,
28,
29,
31,
34,
60,
34,
35,
36,
14,
15,
16,
39,
14,
17,
18,
40,
41,
42,
19,
20,
22,
43,
21,
26,
19,
23,
24,
25,
27,
24,
25,
31,
30,
44,
45,
46,
32,
49,
50,
51,
52,
53,
54,
55,
33,
33,
58,
59,
61,
62,
37,
63,
64,
38,
65,
66,
38,
67,
68,
69,
70
},
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,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 14,
top 15,
bottom 16,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 14,
top 17,
bottom 18,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 12,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 12,
bottom 22,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 13,
bottom 21,
below 26,
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
},
conformers {
{
x {
{ 8848, 10, -3 },
{ 11964, 10, -3 },
{ 97141, 10, -4 },
{ 7623, 10, -3 },
{ 114625, 10, -4 },
{ 6184, 10, -3 },
{ 132997, 10, -4 },
{ 61878, 10, -4 },
{ 79657, 10, -4 },
{ 5316, 10, -3 },
{ 3584, 10, -3 },
{ 8848, 10, -3 },
{ 105801, 10, -4 },
{ 97141, 10, -4 },
{ 8848, 10, -3 },
{ 79541, 10, -4 },
{ 11474, 10, -3 },
{ 105801, 10, -4 },
{ 97141, 10, -4 },
{ 79541, 10, -4 },
{ 123801, 10, -4 },
{ 7048, 10, -3 },
{ 11474, 10, -3 },
{ 7048, 10, -3 },
{ 123801, 10, -4 },
{ 109641, 10, -4 },
{ 133113, 10, -4 },
{ 71055, 10, -4 },
{ 88374, 10, -4 },
{ 133113, 10, -4 },
{ 6184, 10, -3 },
{ 14255, 10, -3 },
{ 14255, 10, -3 },
{ 44519, 10, -4 },
{ 2672, 10, -3 },
{ 34756, 10, -4 },
{ 2, 10, 0 },
{ 24967, 10, -4 },
{ 88528, 10, -4 },
{ 105753, 10, -4 },
{ 93155, 10, -4 },
{ 101126, 10, -4 },
{ 84952, 10, -4 },
{ 104307, 10, -4 },
{ 106479, 10, -4 },
{ 114974, 10, -4 },
{ 84495, 10, -4 },
{ 116478, 10, -4 },
{ 133041, 10, -4 },
{ 67893, 10, -4 },
{ 65722, 10, -4 },
{ 74217, 10, -4 },
{ 85336, 10, -4 },
{ 93779, 10, -4 },
{ 91412, 10, -4 },
{ 70137, 10, -4 },
{ 119958, 10, -4 },
{ 147908, 10, -4 },
{ 147908, 10, -4 },
{ 53136, 10, -4 },
{ 48523, 10, -4 },
{ 40552, 10, -4 },
{ 29841, 10, -4 },
{ 21718, 10, -4 },
{ 3538, 10, -3 },
{ 40956, 10, -4 },
{ 15869, 10, -4 },
{ 1497, 10, -3 },
{ 19293, 10, -4 },
{ 2686, 10, -3 },
{ 13833, 10, -3 }
},
y {
{ 15754, 10, -4 },
{ -1831, 10, -3 },
{ 20754, 10, -4 },
{ 20536, 10, -4 },
{ 211, 10, -2 },
{ -9488, 10, -4 },
{ 2153, 10, -3 },
{ 20995, 10, -4 },
{ -19592, 10, -4 },
{ 6029, 10, -4 },
{ 6095, 10, -4 },
{ -4246, 10, -4 },
{ -4246, 10, -4 },
{ -9246, 10, -4 },
{ 5754, 10, -4 },
{ -9593, 10, -4 },
{ -9593, 10, -4 },
{ 5754, 10, -4 },
{ 10754, 10, -4 },
{ 111, 10, -2 },
{ -4455, 10, -4 },
{ -4455, 10, -4 },
{ 111, 10, -2 },
{ 5962, 10, -4 },
{ 5962, 10, -4 },
{ -18195, 10, -4 },
{ -10024, 10, -4 },
{ -24692, 10, -4 },
{ -24492, 10, -4 },
{ 11531, 10, -4 },
{ 10995, 10, -4 },
{ -4671, 10, -4 },
{ 6179, 10, -4 },
{ 11062, 10, -4 },
{ 10198, 10, -4 },
{ -3846, 10, -4 },
{ 2792, 10, -4 },
{ -5887, 10, -4 },
{ -10446, 10, -4 },
{ -10446, 10, -4 },
{ -13996, 10, -4 },
{ -13996, 10, -4 },
{ -1262, 10, -3 },
{ -15033, 10, -4 },
{ -23528, 10, -4 },
{ -21357, 10, -4 },
{ 20503, 10, -4 },
{ -23644, 10, -4 },
{ -16223, 10, -4 },
{ -19359, 10, -4 },
{ -27854, 10, -4 },
{ -30025, 10, -4 },
{ -29897, 10, -4 },
{ -2753, 10, -3 },
{ -19087, 10, -4 },
{ 21683, 10, -4 },
{ 24261, 10, -4 },
{ -7792, 10, -4 },
{ 9299, 10, -4 },
{ -171, 10, -4 },
{ 15796, 10, -4 },
{ 15827, 10, -4 },
{ 15555, 10, -4 },
{ 13861, 10, -4 },
{ -10014, 10, -4 },
{ -387, 10, -3 },
{ 7416, 10, -4 },
{ -833, 10, -4 },
{ -8387, 10, -4 },
{ -11791, 10, -4 },
{ 24692, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
15,
16,
17,
21,
21,
25,
27,
30,
32
},
aid2 {
14,
14,
1,
9,
2,
25,
27,
30,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 111, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371F07B3C000000000000000000000000000001600000003060
81000000000000810000001E00100800000D6CC19804330683C002008802A15210028200002020
00088881CE08C889273E8A91328470002FE313899907FEFEF7AE8000010000180000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-
6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-
6-methyl-3,12-dioxo-N-(1-pyrrolidinylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-c
arboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S,6S,12aR)-4-(dimethylamino)
-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-
ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-
6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S,6S,12aR)-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pent
akis(oxidanyl)-3,12-bis(oxidanylidene)-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tet
rahydrotetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-
3,12-diketo-6-methyl-N-(pyrrolidinomethyl)-4,4a,5,5a-tetrahydrotetracene-2-car
boxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18
-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-1
0-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14?,15?,20-,26+
,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IKQRPFTXKQQLJF-UKTGLLKZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -9, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "527.22676502"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H33N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "527.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O
)NCN5CCCC5)N(C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@]1(C2CC3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4
O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 171, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "527.22676502"
}
},
count {
heavy-atom 38,
atom-chiral 5,
atom-chiral-def 3,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}