PC-Compounds ::= {
{
id {
id cid 70407771
},
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 {
o,
o,
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,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38,
41,
41,
42,
42
},
aid2 {
25,
26,
31,
63,
32,
64,
39,
40,
41,
71,
42,
72,
43,
73,
44,
74,
43,
44,
21,
29,
47,
22,
30,
48,
33,
39,
59,
34,
40,
60,
37,
43,
69,
38,
44,
70,
20,
21,
25,
22,
26,
27,
28,
24,
25,
31,
26,
32,
28,
45,
46,
33,
49,
50,
34,
51,
52,
35,
36,
53,
54,
55,
56,
36,
57,
58,
39,
41,
61,
40,
42,
62,
65,
66,
67,
68
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 37,
above 17,
top 41,
bottom 39,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 18,
top 42,
bottom 40,
below 62,
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,
73,
74
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 29176, 10, -4 },
{ 29176, 10, -4 },
{ 72399, 10, -4 },
{ 72399, 10, -4 },
{ 107038, 10, -4 },
{ 107038, 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 },
{ 94506, 10, -4 },
{ 102476, 10, -4 },
{ 102476, 10, -4 },
{ 94506, 10, -4 },
{ 84198, 10, -4 },
{ 84198, 10, -4 },
{ 112443, 10, -4 },
{ 112443, 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 },
{ 55844, 10, -4 },
{ -55844, 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 },
{ 45949, 10, -4 },
{ 46041, 10, -4 },
{ -46041, 10, -4 },
{ -45949, 10, -4 },
{ 68681, 10, -4 },
{ -68681, 10, -4 },
{ 52807, 10, -4 },
{ -52807, 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 {
19,
19,
20,
21,
22,
23,
23,
24,
27,
31,
32,
35,
37,
38
},
aid2 {
20,
21,
22,
27,
28,
24,
31,
32,
28,
35,
36,
36,
17,
18
}
}
}
}
}
},
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 { 996, 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 14
},
{
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 12
},
{
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 14
},
{
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
C0000000000000C14000001E00100800000C2CE1980630CE82C002008802A55258008200002522
000888818E6CC90A763EC294B39471C866F611D8D947DFD8F38E81008140001A00008201068000
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)-3-hydroxy-propan
oyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethylamino]-1-(
hydroxymethyl)-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)-3-hydroxy-1-oxop
ropyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethylamin
o]-3-hydroxy-1-oxopropan-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)-3-
hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amin
o]ethylamino]-3-hydroxy-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)-3-hydroxypropano
yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-
3-hydroxy-1-oxopropan-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)-3-oxidanyl-propa
noyl]amino]ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl
]amino]ethylamino]-3-oxidanyl-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)-3-hydroxy-propan
oyl]amino]ethylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethylamino]-2-
keto-1-methylol-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/C26H30N6O12/c33-9-13(31-25(41)42)23(39)29-7-5-27-
11-1-2-12(28-6-8-30-24(40)14(10-34)32-26(43)44)18-17(11)21(37)19-15(35)3-4-16(
36)20(19)22(18)38/h1-4,13-14,27-28,31-36H,5-10H2,(H,29,39)(H,30,40)(H,41,42)(H
,43,44)/t13-,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GVKCNMOPSPSDCW-KBPBESRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -6, 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 "618.19217041"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H30N6O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "618.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=C2C(=C1NCCNC(=O)C(CO)NC(=O)O)C(=O)C3=C(C=CC(=C3C2=O
)O)O)NCCNC(=O)C(CO)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 "C1=CC(=C2C(=C1NCCNC(=O)[C@H](CO)NC(=O)O)C(=O)C3=C(C=CC(=C3
C2=O)O)O)NCCNC(=O)[C@H](CO)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 { 296, 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 "618.19217041"
}
},
count {
heavy-atom 44,
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
}
}
}