PC-Compounds ::= {
{
id {
id cid 69629723
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
10,
11,
11,
11,
12,
12,
12,
13,
15,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25,
26,
27,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
35,
35,
36,
37,
37
},
aid2 {
30,
18,
46,
20,
47,
22,
23,
54,
26,
55,
25,
33,
59,
34,
37,
62,
19,
31,
32,
34,
37,
58,
14,
17,
18,
19,
38,
17,
20,
21,
39,
40,
41,
22,
23,
25,
42,
24,
29,
22,
26,
27,
28,
30,
27,
28,
34,
33,
43,
44,
45,
35,
48,
49,
50,
51,
52,
53,
36,
36,
56,
57,
60,
61
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 17,
top 19,
bottom 18,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 17,
top 20,
bottom 21,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 15,
bottom 22,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 11,
top 15,
bottom 25,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 16,
bottom 24,
below 29,
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
},
conformers {
{
x {
{ 102515, 10, -4 },
{ 57998, 10, -4 },
{ 89158, 10, -4 },
{ 66658, 10, -4 },
{ 45748, 10, -4 },
{ 84142, 10, -4 },
{ 31357, 10, -4 },
{ 102515, 10, -4 },
{ 31396, 10, -4 },
{ 5357, 10, -4 },
{ 49174, 10, -4 },
{ 22678, 10, -4 },
{ 53713, 10, -4 },
{ 63713, 10, -4 },
{ 57998, 10, -4 },
{ 75319, 10, -4 },
{ 66658, 10, -4 },
{ 57998, 10, -4 },
{ 49059, 10, -4 },
{ 84258, 10, -4 },
{ 75319, 10, -4 },
{ 66658, 10, -4 },
{ 49059, 10, -4 },
{ 93319, 10, -4 },
{ 39998, 10, -4 },
{ 84258, 10, -4 },
{ 39998, 10, -4 },
{ 93319, 10, -4 },
{ 79158, 10, -4 },
{ 10263, 10, -3 },
{ 40573, 10, -4 },
{ 57892, 10, -4 },
{ 10263, 10, -3 },
{ 31357, 10, -4 },
{ 112068, 10, -4 },
{ 112068, 10, -4 },
{ 14037, 10, -4 },
{ 58064, 10, -4 },
{ 75271, 10, -4 },
{ 62673, 10, -4 },
{ 70644, 10, -4 },
{ 4372, 10, -3 },
{ 73825, 10, -4 },
{ 75996, 10, -4 },
{ 84492, 10, -4 },
{ 54013, 10, -4 },
{ 85996, 10, -4 },
{ 37411, 10, -4 },
{ 35239, 10, -4 },
{ 43734, 10, -4 },
{ 54854, 10, -4 },
{ 63297, 10, -4 },
{ 6093, 10, -3 },
{ 39654, 10, -4 },
{ 89476, 10, -4 },
{ 117426, 10, -4 },
{ 117426, 10, -4 },
{ 22654, 10, -4 },
{ 107848, 10, -4 },
{ 1804, 10, -3 },
{ 1007, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 10002, 10, -4 },
{ 45779, 10, -4 },
{ 11715, 10, -4 },
{ 50779, 10, -4 },
{ 50561, 10, -4 },
{ 51125, 10, -4 },
{ 20537, 10, -4 },
{ 51556, 10, -4 },
{ 5102, 10, -3 },
{ 36121, 10, -4 },
{ 10433, 10, -4 },
{ 36054, 10, -4 },
{ 75149, 10, -4 },
{ 75149, 10, -4 },
{ 25779, 10, -4 },
{ 25779, 10, -4 },
{ 20779, 10, -4 },
{ 35779, 10, -4 },
{ 20432, 10, -4 },
{ 20432, 10, -4 },
{ 35779, 10, -4 },
{ 40779, 10, -4 },
{ 41126, 10, -4 },
{ 25571, 10, -4 },
{ 25571, 10, -4 },
{ 41126, 10, -4 },
{ 35987, 10, -4 },
{ 35987, 10, -4 },
{ 1183, 10, -3 },
{ 20002, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 41556, 10, -4 },
{ 4102, 10, -3 },
{ 25354, 10, -4 },
{ 36204, 10, -4 },
{ 41087, 10, -4 },
{ 17279, 10, -4 },
{ 19579, 10, -4 },
{ 16029, 10, -4 },
{ 16029, 10, -4 },
{ 17281, 10, -4 },
{ 14992, 10, -4 },
{ 6497, 10, -4 },
{ 8669, 10, -4 },
{ 50528, 10, -4 },
{ 6382, 10, -4 },
{ 10666, 10, -4 },
{ 2171, 10, -4 },
{ 0, 10, 0 },
{ 129, 10, -4 },
{ 2496, 10, -4 },
{ 10938, 10, -4 },
{ 51708, 10, -4 },
{ 54287, 10, -4 },
{ 22233, 10, -4 },
{ 39325, 10, -4 },
{ 29854, 10, -4 },
{ 54718, 10, -4 },
{ 45821, 10, -4 },
{ 45852, 10, -4 },
{ 39241, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
18,
19,
20,
24,
24,
28,
30,
33,
35
},
aid2 {
38,
17,
2,
11,
3,
28,
30,
33,
35,
36,
36
}
}
}
}
}
},
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 { 105, 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 12
},
{
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 '00000371E07BBC000400000000000000000000000000000000003060
81000000000000810000001E02180800000D6EC19826320683C002008802A15210028200002025
00088881CE0AC909373E8B923284700027E211099907FEFEF7AE8020012000190000C040064000
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 "(4S,4aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-
pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetrace
ne-2-carboxamide;molecular nitrogen"
},
{
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 "(4S,4aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-
pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetrace
ne-2-carboxamide;molecular nitrogen"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,6S,12aR)
-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydrox
ymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-car
boxamide;molecular nitrogen"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-
pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetrace
ne-2-carboxamide;molecular nitrogen"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,6S,12aR)-7-chloranyl-4-(dimethylamino)-N-(hydroxym
ethyl)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,
5,5a-tetrahydrotetracene-2-carboxamide;molecular nitrogen"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-
pentahydroxy-3,12-diketo-6-methyl-N-methylol-4,4a,5,5a-tetrahydrotetracene-2-c
arboxamide;molecular nitrogen"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H25ClN2O9.N2/c1-22(34)8-6-9-16(26(2)3)18(30)14
(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22;1-2/
h4-5,8-9,16,27-29,32,34-35H,6-7H2,1-3H3,(H,25,33);/t8?,9-,16-,22-,23-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CTRAGEAYNIFULB-NESTYTTMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.1310061"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H25ClN4O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)
O)C(=O)NCO)N(C)C)O.N#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=C
C(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O.N#N"
},
{
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 { 235, 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 "536.1310061"
}
},
count {
heavy-atom 37,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}