PC-Compounds ::= {
{
id {
id cid 70399714
},
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
},
element {
o,
o,
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,
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,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
24,
25,
25,
25,
26,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33
},
aid2 {
15,
42,
16,
43,
17,
44,
20,
21,
52,
24,
53,
27,
34,
23,
31,
56,
34,
18,
29,
30,
34,
57,
58,
15,
16,
18,
35,
15,
17,
19,
36,
37,
20,
21,
22,
25,
23,
38,
20,
24,
27,
26,
28,
27,
26,
39,
40,
41,
31,
32,
45,
46,
47,
48,
49,
50,
51,
33,
33,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 15,
top 16,
bottom 18,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 17,
bottom 19,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 14,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 13,
bottom 20,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 14,
bottom 22,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 13,
bottom 23,
below 38,
parity any,
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
},
conformers {
{
x {
{ 78003, 10, -4 },
{ 69343, 10, -4 },
{ 100502, 10, -4 },
{ 78003, 10, -4 },
{ 55504, 10, -4 },
{ 95487, 10, -4 },
{ 42702, 10, -4 },
{ 42702, 10, -4 },
{ 113859, 10, -4 },
{ 33984, 10, -4 },
{ 60519, 10, -4 },
{ 25381, 10, -4 },
{ 69343, 10, -4 },
{ 86663, 10, -4 },
{ 78003, 10, -4 },
{ 69343, 10, -4 },
{ 95603, 10, -4 },
{ 60403, 10, -4 },
{ 86663, 10, -4 },
{ 78003, 10, -4 },
{ 60403, 10, -4 },
{ 104663, 10, -4 },
{ 51343, 10, -4 },
{ 95603, 10, -4 },
{ 90503, 10, -4 },
{ 104663, 10, -4 },
{ 51343, 10, -4 },
{ 113975, 10, -4 },
{ 51917, 10, -4 },
{ 69236, 10, -4 },
{ 113975, 10, -4 },
{ 123413, 10, -4 },
{ 123413, 10, -4 },
{ 34022, 10, -4 },
{ 6939, 10, -3 },
{ 92056, 10, -4 },
{ 83372, 10, -4 },
{ 55064, 10, -4 },
{ 95836, 10, -4 },
{ 87341, 10, -4 },
{ 8517, 10, -3 },
{ 83372, 10, -4 },
{ 66242, 10, -4 },
{ 9734, 10, -3 },
{ 113903, 10, -4 },
{ 55079, 10, -4 },
{ 46584, 10, -4 },
{ 48755, 10, -4 },
{ 72274, 10, -4 },
{ 74641, 10, -4 },
{ 66199, 10, -4 },
{ 49305, 10, -4 },
{ 10082, 10, -3 },
{ 12877, 10, -3 },
{ 12877, 10, -3 },
{ 119192, 10, -4 },
{ 2, 10, 0 },
{ 25405, 10, -4 }
},
y {
{ 19246, 10, -4 },
{ -15754, 10, -4 },
{ 1831, 10, -3 },
{ -20754, 10, -4 },
{ -19818, 10, -4 },
{ -211, 10, -2 },
{ -10995, 10, -4 },
{ 9488, 10, -4 },
{ -2153, 10, -3 },
{ 3971, 10, -4 },
{ 19592, 10, -4 },
{ -11062, 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 },
{ 18195, 10, -4 },
{ -5962, 10, -4 },
{ -5962, 10, -4 },
{ 10024, 10, -4 },
{ 24692, 10, -4 },
{ 24492, 10, -4 },
{ -11531, 10, -4 },
{ 4671, 10, -4 },
{ -6179, 10, -4 },
{ -6029, 10, -4 },
{ 10446, 10, -4 },
{ 1188, 10, -4 },
{ 12346, 10, -4 },
{ 12745, 10, -4 },
{ 21357, 10, -4 },
{ 23528, 10, -4 },
{ 15033, 10, -4 },
{ 22346, 10, -4 },
{ -21123, 10, -4 },
{ 23644, 10, -4 },
{ 16223, 10, -4 },
{ 30025, 10, -4 },
{ 27854, 10, -4 },
{ 19359, 10, -4 },
{ 19087, 10, -4 },
{ 2753, 10, -3 },
{ 29897, 10, -4 },
{ -1989, 10, -3 },
{ -24261, 10, -4 },
{ 7792, 10, -4 },
{ -9299, 10, -4 },
{ -24692, 10, -4 },
{ -7983, 10, -4 },
{ -17262, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
18,
22,
22,
26,
28,
31,
32
},
aid2 {
15,
19,
1,
2,
3,
11,
26,
28,
31,
32,
33,
33
}
}
}
}
}
},
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 { 102, 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 11
},
{
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 7
},
{
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 3
},
{
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
81000000000000810000001E00100800000D7CE19806320E834006008802A05218020208002020
00088801CE08C90937368291368C700027E011099907FEFEFFAE8000010000180000C000061000
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 "[4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,
12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl] carbamate"
},
{
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 "carbamic acid
[4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-
tetrahydrotetracen-2-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-me
thyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,
12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidan
yl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracen-2-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbamic acid
[4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a
-tetrahydrotetracen-2-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O10/c1-21(32)7-5-4-6-8(25)9(7)14(26)10-11
(21)15(27)12-13(24(2)3)16(28)17(34-20(23)31)19(30)22(12,33)18(10)29/h4-6,11-13
,15,25-27,30,32-33H,1-3H3,(H2,23,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UYDFCEDCAJTYJD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -24, 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 "476.14309497"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24N2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)OC(
=O)N)N(C)C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)OC(
=O)N)N(C)C)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 { 211, 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 "476.14309497"
}
},
count {
heavy-atom 34,
atom-chiral 6,
atom-chiral-def 0,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}