PC-Compounds ::= {
{
id {
id cid 69471375
},
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
},
element {
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
23,
23,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
30,
32,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
29,
14,
47,
19,
34,
20,
21,
54,
25,
55,
22,
30,
60,
31,
34,
17,
27,
28,
31,
58,
59,
14,
15,
17,
41,
20,
21,
16,
42,
43,
18,
19,
44,
22,
45,
20,
25,
23,
46,
24,
24,
26,
29,
31,
26,
30,
48,
49,
50,
51,
52,
53,
32,
33,
33,
56,
57,
35,
36,
37,
38,
61,
39,
62,
40,
63,
40,
64,
65
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 17,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 18,
bottom 19,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 13,
bottom 22,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 23,
bottom 16,
below 46,
parity counterclockwise,
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
},
conformers {
{
x {
{ 105194, 10, -4 },
{ 60678, 10, -4 },
{ 86822, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 86822, 10, -4 },
{ 34037, 10, -4 },
{ 105194, 10, -4 },
{ 34075, 10, -4 },
{ 69503, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 86938, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 78105, 10, -4 },
{ 77989, 10, -4 },
{ 86591, 10, -4 },
{ 69272, 10, -4 },
{ 86475, 10, -4 },
{ 69156, 10, -4 },
{ 77758, 10, -4 },
{ 60743, 10, -4 },
{ 65353, 10, -4 },
{ 73323, 10, -4 },
{ 77933, 10, -4 },
{ 57149, 10, -4 },
{ 92277, 10, -4 },
{ 56693, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 42334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 },
{ 91996, 10, -4 },
{ 63938, 10, -4 },
{ 91808, 10, -4 },
{ 63751, 10, -4 },
{ 77686, 10, -4 }
},
y {
{ -5124, 10, -4 },
{ 30652, 10, -4 },
{ -4693, 10, -4 },
{ 35652, 10, -4 },
{ 35435, 10, -4 },
{ 35998, 10, -4 },
{ 5411, 10, -4 },
{ 36429, 10, -4 },
{ 35894, 10, -4 },
{ -4493, 10, -4 },
{ -4693, 10, -4 },
{ 20927, 10, -4 },
{ 10652, 10, -4 },
{ 20652, 10, -4 },
{ 5652, 10, -4 },
{ 10652, 10, -4 },
{ 5306, 10, -4 },
{ 20652, 10, -4 },
{ 5306, 10, -4 },
{ 25652, 10, -4 },
{ 25999, 10, -4 },
{ 10444, 10, -4 },
{ 10444, 10, -4 },
{ 20861, 10, -4 },
{ 25999, 10, -4 },
{ 20861, 10, -4 },
{ -9793, 10, -4 },
{ -9593, 10, -4 },
{ 4875, 10, -4 },
{ 2643, 10, -3 },
{ 25894, 10, -4 },
{ 10228, 10, -4 },
{ 21077, 10, -4 },
{ -9593, 10, -4 },
{ -19592, 10, -4 },
{ -24692, 10, -4 },
{ -24492, 10, -4 },
{ -34692, 10, -4 },
{ -34491, 10, -4 },
{ -39591, 10, -4 },
{ 2153, 10, -4 },
{ 903, 10, -4 },
{ 903, 10, -4 },
{ 2153, 10, -4 },
{ 2279, 10, -4 },
{ 2154, 10, -4 },
{ 35402, 10, -4 },
{ -446, 10, -3 },
{ -12955, 10, -4 },
{ -15126, 10, -4 },
{ -14998, 10, -4 },
{ -12631, 10, -4 },
{ -4188, 10, -4 },
{ 36582, 10, -4 },
{ 3916, 10, -3 },
{ 7107, 10, -4 },
{ 24198, 10, -4 },
{ 24048, 10, -4 },
{ 14727, 10, -4 },
{ 39591, 10, -4 },
{ -21654, 10, -4 },
{ -2133, 10, -3 },
{ -37853, 10, -4 },
{ -37529, 10, -4 },
{ -45791, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
16,
17,
19,
23,
23,
26,
29,
30,
32,
35,
35,
36,
37,
38,
39
},
aid2 {
41,
2,
44,
11,
3,
26,
29,
30,
32,
33,
33,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 119, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 5
},
{
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 '00000371E07B3C000400000000000000000000000000000000003060
C1020000000000814000001E02100800000D7EE19826320E834006008802A1D218028200002425
00088801CE0AC809273E8BB73A86710027E01109B987FEFEFFAE8020012000190000C040064000
320000000000000000'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 "[(5R,5aS,6aS,7S,10aR)-9-carbamoyl-4-chloro-7-(dimethylamin
o)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-5-yl]
benzoate"
},
{
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 "benzoic acid
[(5R,5aS,6aS,7S,10aR)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10,10a,12-tetr
ahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-5-yl] ester"
},
{
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 "[(5R,5aS,6aS,7S,
10aR)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10,10a,12-
tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-
5-yl] benzoate"
},
{
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 "[(5R,5aS,6aS,7S,10aR)-9-carbamoyl-4-chloro-7-(dimethylamin
o)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-5-yl]
benzoate"
},
{
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 "[(5R,5aS,6aS,7S,10aR)-9-aminocarbonyl-4-chloranyl-7-(dimet
hylamino)-1,10,10a,12-tetrakis(oxidanyl)-8,11-bis(oxidanylidene)-5a,6,6a,7-tet
rahydro-5H-tetracen-5-yl] benzoate"
},
{
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 "benzoic acid
[(5R,5aS,6aS,7S,10aR)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10,10a,12-tetr
ahydroxy-8,11-diketo-5a,6,6a,7-tetrahydro-5H-tetracen-5-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H25ClN2O9/c1-31(2)20-13-10-12-16(24(35)28(13,3
9)25(36)19(22(20)34)26(30)37)21(33)18-15(32)9-8-14(29)17(18)23(12)40-27(38)11-
6-4-3-5-7-11/h3-9,12-13,20,23,32-33,36,39H,10H2,1-2H3,(H2,30,37)/t12-,13-,20-,
23+,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GUWKIFWMFSYWCI-IQFGGCAJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "568.1248581"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H25ClN2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "569.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O
)O)O)O)Cl)OC(=O)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](C4=C(C=CC(=C4C(=C3C(=O)[C@
@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)OC(=O)C5=CC=CC=C5"
},
{
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 { 188, 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 "568.1248581"
}
},
count {
heavy-atom 40,
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
}
}
}