PC-Compounds ::= {
{
id {
id cid 70407480
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
39,
39,
39,
40,
40,
40
},
aid2 {
23,
24,
29,
61,
30,
62,
37,
38,
41,
71,
42,
72,
41,
42,
19,
27,
45,
20,
28,
46,
31,
37,
57,
32,
38,
58,
35,
41,
69,
36,
42,
70,
18,
19,
23,
20,
24,
25,
26,
22,
23,
29,
24,
30,
26,
43,
44,
31,
47,
48,
32,
49,
50,
33,
34,
51,
52,
53,
54,
34,
55,
56,
37,
39,
59,
38,
40,
60,
63,
64,
65,
66,
67,
68
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 35,
above 15,
top 39,
bottom 37,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 16,
top 40,
bottom 38,
below 60,
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,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 29176, 10, -4 },
{ 29176, 10, -4 },
{ 72399, 10, -4 },
{ 72399, 10, -4 },
{ 98089, 10, -4 },
{ 98089, 10, -4 },
{ 106922, 10, -4 },
{ 106922, 10, -4 },
{ 64144, 10, -4 },
{ 64144, 10, -4 },
{ 81232, 10, -4 },
{ 81232, 10, -4 },
{ 89603, 10, -4 },
{ 89603, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 6426, 10, -3 },
{ 6426, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 73321, 10, -4 },
{ 73321, 10, -4 },
{ 72746, 10, -4 },
{ 72746, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72631, 10, -4 },
{ 72631, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89719, 10, -4 },
{ 89719, 10, -4 },
{ 81117, 10, -4 },
{ 81117, 10, -4 },
{ 98436, 10, -4 },
{ 98436, 10, -4 },
{ 98205, 10, -4 },
{ 98205, 10, -4 },
{ 78678, 10, -4 },
{ 78678, 10, -4 },
{ 5874, 10, -3 },
{ 5874, 10, -3 },
{ 74934, 10, -4 },
{ 78839, 10, -4 },
{ 78839, 10, -4 },
{ 74934, 10, -4 },
{ 70443, 10, -4 },
{ 66538, 10, -4 },
{ 66538, 10, -4 },
{ 70443, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 86637, 10, -4 },
{ 86637, 10, -4 },
{ 95052, 10, -4 },
{ 95052, 10, -4 },
{ 23843, 10, -4 },
{ 23843, 10, -4 },
{ 95398, 10, -4 },
{ 103841, 10, -4 },
{ 101474, 10, -4 },
{ 101474, 10, -4 },
{ 103841, 10, -4 },
{ 95398, 10, -4 },
{ 84198, 10, -4 },
{ 84198, 10, -4 },
{ 103422, 10, -4 },
{ 103422, 10, -4 }
},
y {
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 20346, 10, -4 },
{ -20346, 10, -4 },
{ 55444, 10, -4 },
{ -55444, 10, -4 },
{ 80742, 10, -4 },
{ -80742, 10, -4 },
{ 65844, 10, -4 },
{ -65844, 10, -4 },
{ 20346, 10, -4 },
{ -20346, 10, -4 },
{ 40545, 10, -4 },
{ -40545, 10, -4 },
{ 65643, 10, -4 },
{ -65643, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 10347, 10, -4 },
{ -10347, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5208, 10, -4 },
{ -5208, 10, -4 },
{ 25446, 10, -4 },
{ -25446, 10, -4 },
{ 10347, 10, -4 },
{ -10347, 10, -4 },
{ 35445, 10, -4 },
{ -35445, 10, -4 },
{ 5208, 10, -4 },
{ -5208, 10, -4 },
{ 55644, 10, -4 },
{ -55644, 10, -4 },
{ 50544, 10, -4 },
{ -50544, 10, -4 },
{ 50744, 10, -4 },
{ -50744, 10, -4 },
{ 70743, 10, -4 },
{ -70743, 10, -4 },
{ 8329, 10, -4 },
{ -8329, 10, -4 },
{ 23384, 10, -4 },
{ -23384, 10, -4 },
{ 19645, 10, -4 },
{ 26593, 10, -4 },
{ -26593, 10, -4 },
{ -19645, 10, -4 },
{ 41246, 10, -4 },
{ 34298, 10, -4 },
{ -34298, 10, -4 },
{ -41246, 10, -4 },
{ 8329, 10, -4 },
{ -8329, 10, -4 },
{ 37507, 10, -4 },
{ -37507, 10, -4 },
{ 58806, 10, -4 },
{ -58806, 10, -4 },
{ 23508, 10, -4 },
{ -23508, 10, -4 },
{ 4534, 10, -3 },
{ 47707, 10, -4 },
{ 56149, 10, -4 },
{ -56149, 10, -4 },
{ -47707, 10, -4 },
{ -4534, 10, -3 },
{ 68681, 10, -4 },
{ -68681, 10, -4 },
{ 83904, 10, -4 },
{ -83904, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down
},
aid1 {
17,
17,
18,
19,
20,
21,
21,
22,
25,
29,
30,
33,
35,
36
},
aid2 {
18,
19,
20,
25,
26,
22,
29,
30,
26,
33,
34,
34,
15,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 963, 10, 0 }
},
{
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 10
},
{
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 12
},
{
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 '00000371E07BBC000000000000000000000000000000000000003060
C0000000000000C14000001E00100800000C2CC1980432CE82C002008802A55258008200002522
000888818E6CC908663EC294B39471C864F611C8D947DFD8F38E81008140001A00008201068000
340000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S)-2-[2-[[4-[2-[[(2S)-2-(carboxyamino)propanoyl]amino]e
thylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethylamino]-1-methyl-2-oxo
-ethyl]carbamic acid"
},
{
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 "[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-1-oxopropyl]amin
o]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethylamino]-1-oxopr
opan-2-yl]carbamic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)pro
panoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylami
no]-1-oxopropan-2-yl]carbamic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)propanoyl]amino]e
thylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropa
n-2-yl]carbamic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)propanoyl]amino]e
thylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethyl
amino]-1-oxidanylidene-propan-2-yl]carbamic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S)-2-[2-[[4-[2-[[(2S)-2-(carboxyamino)propanoyl]amino]e
thylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethylamino]-2-keto-1-meth
yl-ethyl]carbamic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H30N6O10/c1-11(31-25(39)40)23(37)29-9-7-27-13-
3-4-14(28-8-10-30-24(38)12(2)32-26(41)42)18-17(13)21(35)19-15(33)5-6-16(34)20(
19)22(18)36/h3-6,11-12,27-28,31-34H,7-10H2,1-2H3,(H,29,37)(H,30,38)(H,39,40)(H
,41,42)/t11-,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MIKLZWNVJOLWCJ-RYUDHWBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 15, 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 "586.20234118"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H30N6O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)C(C)NC(=O)O)C(=O)C3=C(
C=CC(=C3C2=O)O)O)NC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)[C@H](C)NC(=O)O)C
(=O)C3=C(C=CC(=C3C2=O)O)O)NC(=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 { 256, 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 "586.20234118"
}
},
count {
heavy-atom 42,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}