PC-Compounds ::= {
{
id {
id cid 54676538
},
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,
72,
73,
74
},
element {
cl,
s,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
26,
27,
28,
28,
29,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
37,
38,
39,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
46
},
aid2 {
37,
12,
13,
14,
41,
20,
52,
21,
53,
26,
62,
25,
27,
30,
63,
36,
38,
68,
45,
72,
73,
47,
74,
47,
23,
33,
34,
36,
66,
67,
20,
21,
23,
48,
25,
26,
22,
49,
24,
28,
50,
27,
51,
25,
30,
29,
29,
31,
35,
36,
32,
32,
37,
38,
54,
55,
56,
57,
58,
59,
60,
61,
39,
40,
40,
64,
65,
42,
44,
43,
69,
45,
47,
46,
70,
46,
71
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 20,
top 21,
bottom 23,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 19,
bottom 25,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 22,
bottom 19,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 24,
bottom 28,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 17,
top 19,
bottom 27,
below 51,
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,
72,
73,
74
},
conformers {
{
x {
{ 85194, 10, -4 },
{ 58713, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 49338, 10, -4 },
{ 14037, 10, -4 },
{ 66822, 10, -4 },
{ 14075, 10, -4 },
{ 85194, 10, -4 },
{ 58713, 10, -4 },
{ 58713, 10, -4 },
{ 68713, 10, -4 },
{ 48713, 10, -4 },
{ 32732, 10, -4 },
{ 41392, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 31738, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 75998, 10, -4 },
{ 75998, 10, -4 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 8531, 10, -3 },
{ 8531, 10, -3 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 58713, 10, -4 },
{ 50053, 10, -4 },
{ 50053, 10, -4 },
{ 67373, 10, -4 },
{ 58713, 10, -4 },
{ 67373, 10, -4 },
{ 41392, 10, -4 },
{ 48039, 10, -4 },
{ 43969, 10, -4 },
{ 57933, 10, -4 },
{ 37149, 10, -4 },
{ 36693, 10, -4 },
{ 54707, 10, -4 },
{ 2009, 10, -3 },
{ 17919, 10, -4 },
{ 26414, 10, -4 },
{ 37534, 10, -4 },
{ 45976, 10, -4 },
{ 43609, 10, -4 },
{ 61417, 10, -4 },
{ 72155, 10, -4 },
{ 22334, 10, -4 },
{ 72155, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 44683, 10, -4 },
{ 72742, 10, -4 },
{ 72742, 10, -4 },
{ 64082, 10, -4 },
{ 64082, 10, -4 },
{ 27363, 10, -4 }
},
y {
{ 10002, 10, -4 },
{ 118154, 10, -4 },
{ 45779, 10, -4 },
{ 10779, 10, -4 },
{ 50561, 10, -4 },
{ 50779, 10, -4 },
{ 20537, 10, -4 },
{ 51125, 10, -4 },
{ 5102, 10, -3 },
{ 51556, 10, -4 },
{ 78154, 10, -4 },
{ 128154, 10, -4 },
{ 118154, 10, -4 },
{ 118154, 10, -4 },
{ 93154, 10, -4 },
{ 78154, 10, -4 },
{ 10433, 10, -4 },
{ 36054, 10, -4 },
{ 25779, 10, -4 },
{ 35779, 10, -4 },
{ 20779, 10, -4 },
{ 25779, 10, -4 },
{ 20432, 10, -4 },
{ 35779, 10, -4 },
{ 40779, 10, -4 },
{ 41126, 10, -4 },
{ 25571, 10, -4 },
{ 20432, 10, -4 },
{ 35987, 10, -4 },
{ 41126, 10, -4 },
{ 25571, 10, -4 },
{ 35987, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 10433, 10, -4 },
{ 4102, 10, -3 },
{ 20002, 10, -4 },
{ 41556, 10, -4 },
{ 25354, 10, -4 },
{ 36204, 10, -4 },
{ 108154, 10, -4 },
{ 103154, 10, -4 },
{ 93154, 10, -4 },
{ 103154, 10, -4 },
{ 88154, 10, -4 },
{ 93154, 10, -4 },
{ 88154, 10, -4 },
{ 30029, 10, -4 },
{ 17679, 10, -4 },
{ 17279, 10, -4 },
{ 17405, 10, -4 },
{ 50528, 10, -4 },
{ 7679, 10, -4 },
{ 10666, 10, -4 },
{ 2171, 10, -4 },
{ 0, 10, 0 },
{ 129, 10, -4 },
{ 2496, 10, -4 },
{ 10938, 10, -4 },
{ 7395, 10, -4 },
{ 7271, 10, -4 },
{ 51708, 10, -4 },
{ 54287, 10, -4 },
{ 22233, 10, -4 },
{ 39324, 10, -4 },
{ 39174, 10, -4 },
{ 29854, 10, -4 },
{ 54718, 10, -4 },
{ 106254, 10, -4 },
{ 106254, 10, -4 },
{ 90054, 10, -4 },
{ 75054, 10, -4 },
{ 131254, 10, -4 },
{ 90054, 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 {
19,
20,
21,
22,
23,
31,
31,
32,
37,
38,
39,
41,
41,
42,
43,
44,
45
},
aid2 {
48,
3,
4,
50,
17,
32,
37,
38,
39,
40,
40,
42,
44,
43,
45,
46,
46
}
}
}
}
}
},
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 { 135, 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 15
},
{
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 9
},
{
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 '00000371E07B3C004400000000000000000000000000000000003060
C1020000000000814000001E06100800000D7EE1D826320F834002828802A1D21872C200402425
00088819CE0AC809373E8B973284714027E011099987FEEEF4AE80A001A000190000C140075000
320000000000000000'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,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,
12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbox
amide;2-hydroxy-5-sulfo-benzoic acid"
},
{
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,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,
12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbox
amide;2-hydroxy-5-sulfobenzoic acid"
},
{
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,4aR,5S,5aR,1
2aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydrox
y-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbo
xamide;2-hydroxy-5-sulfobenzoic acid"
},
{
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,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,
12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carb
oxamide;2-hydroxy-5-sulfobenzoic acid"
},
{
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,4aR,5S,5aR,12aR)-7-chloranyl-4-(dimethylamino)-6-methy
lidene-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetr
ahydrotetracene-2-carboxamide;2-oxidanyl-5-sulfo-benzoic acid"
},
{
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,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,
12a-pentahydroxy-3,12-diketo-6-methylene-4,4a,5,5a-tetrahydrotetracene-2-carbo
xamide;2-hydroxy-5-sulfo-benzoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16
(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2
-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,3
2);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WVJKUGVVYXCLFV-CCHMMTNSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "694.0871524"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H27ClN2O14S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "695.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)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 { 302, 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 "694.0871524"
}
},
count {
heavy-atom 47,
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 2,
tautomers -1
}
}
}