PC-Compounds ::= {
{
id {
id cid 54750327
},
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
},
element {
cl,
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
},
charge {
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
20,
21,
21,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
30,
31,
32,
32,
33
},
aid2 {
30,
13,
38,
14,
39,
19,
48,
18,
20,
23,
29,
31,
53,
15,
26,
27,
29,
51,
52,
13,
14,
15,
34,
18,
19,
16,
35,
20,
36,
17,
21,
37,
18,
23,
22,
22,
24,
28,
29,
25,
25,
30,
31,
40,
41,
42,
43,
44,
45,
46,
47,
32,
33,
33,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 18,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 12,
bottom 20,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 17,
bottom 21,
below 37,
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
},
conformers {
{
x {
{ 105194, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 69338, 10, -4 },
{ 34037, 10, -4 },
{ 86822, 10, -4 },
{ 34075, 10, -4 },
{ 105194, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 86822, 10, -4 },
{ 34037, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 68039, 10, -4 },
{ 63969, 10, -4 },
{ 57149, 10, -4 },
{ 77933, 10, -4 },
{ 56693, 10, -4 },
{ 74707, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 81417, 10, -4 },
{ 92155, 10, -4 },
{ 42334, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ -20023, 10, -4 },
{ 15754, 10, -4 },
{ -19246, 10, -4 },
{ 20536, 10, -4 },
{ 20754, 10, -4 },
{ -9488, 10, -4 },
{ 211, 10, -2 },
{ 20995, 10, -4 },
{ 2153, 10, -3 },
{ -19592, 10, -4 },
{ 6029, 10, -4 },
{ -4246, 10, -4 },
{ 5754, 10, -4 },
{ -9246, 10, -4 },
{ -9593, 10, -4 },
{ -4246, 10, -4 },
{ 5754, 10, -4 },
{ 10754, 10, -4 },
{ 111, 10, -2 },
{ -4455, 10, -4 },
{ -9593, 10, -4 },
{ 5962, 10, -4 },
{ 111, 10, -2 },
{ -4455, 10, -4 },
{ 5962, 10, -4 },
{ -24692, 10, -4 },
{ -24492, 10, -4 },
{ -19592, 10, -4 },
{ 10995, 10, -4 },
{ -10024, 10, -4 },
{ 11531, 10, -4 },
{ -4671, 10, -4 },
{ 6179, 10, -4 },
{ 4, 10, -4 },
{ -12346, 10, -4 },
{ -1262, 10, -3 },
{ -12746, 10, -4 },
{ 20503, 10, -4 },
{ -22346, 10, -4 },
{ -19359, 10, -4 },
{ -27854, 10, -4 },
{ -30025, 10, -4 },
{ -29897, 10, -4 },
{ -2753, 10, -3 },
{ -19087, 10, -4 },
{ -2263, 10, -3 },
{ -22754, 10, -4 },
{ 21683, 10, -4 },
{ -7792, 10, -4 },
{ 9299, 10, -4 },
{ 9149, 10, -4 },
{ -171, 10, -4 },
{ 24692, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
24,
24,
25,
30,
31,
32
},
aid2 {
34,
2,
3,
10,
37,
25,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 104, 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 5
},
{
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 '00000371E07B3C000400000000000000000000000000000000003060
81000000000000810000001E02100800000D7EE198263206834002008802A15210028200002025
00088801CE0AC809373E8B933284700027E011099907FEEEF4AE8020012000190000C040065000
320000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethyla
mino)-4,6a,7,11-tetrahydroxy-12-methylene-6,9-dioxo-10,10a,11,11a-tetrahydrote
tracen-5-olate"
},
{
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 "(6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethyla
mino)-4,6a,7,11-tetrahydroxy-12-methylene-6,9-dioxo-10,10a,11,11a-tetrahydrote
tracen-5-olate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethylamino)-4,6a,7,11
-tetrahydroxy-12-methylidene-6,9-dioxo-10,10a,11,11a-tetrahydrot
etracen-5-olate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethyla
mino)-4,6a,7,11-tetrahydroxy-12-methylidene-6,9-dioxo-10,10a,11,11a-tetrahydro
tetracen-5-olate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR)-8-aminocarbonyl-1-chloranyl-10-(di
methylamino)-12-methylidene-4,6a,7,11-tetrakis(oxidanyl)-6,9-bis(oxidanylidene
)-10,10a,11,11a-tetrahydrotetracen-5-olate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethyla
mino)-4,6a,7,11-tetrahydroxy-6,9-diketo-12-methylene-10,10a,11,11a-tetrahydrot
etracen-5-olate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-1
0(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15
,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/p-1/t10-,14-,15+,17+,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RNIADBXQDMCFEN-IWVLMIASSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 16, 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 "475.0908183"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H20ClN2O8-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.9"
},
{
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(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O
)N)O)O)[O-])O)Cl)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]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O
)[C@@]2(C(=C(C1=O)C(=O)N)O)O)[O-])O)Cl)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 { 184, 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 "475.0908183"
}
},
count {
heavy-atom 33,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}