PC-Compounds ::= {
{
id {
id cid 54748509
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
22,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
32,
32,
33
},
aid2 {
29,
15,
43,
17,
50,
19,
20,
51,
21,
24,
52,
30,
57,
31,
16,
27,
28,
39,
31,
55,
56,
14,
15,
16,
34,
14,
17,
18,
35,
36,
37,
19,
20,
21,
38,
22,
26,
19,
24,
23,
23,
25,
29,
31,
25,
30,
40,
41,
42,
44,
45,
46,
47,
48,
49,
32,
33,
33,
53,
54
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 14,
top 15,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 14,
top 17,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 12,
bottom 21,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 13,
bottom 22,
below 26,
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
},
conformers {
{
x {
{ 105194, 10, -4 },
{ 60678, 10, -4 },
{ 91837, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 34037, 10, -4 },
{ 86822, 10, -4 },
{ 105194, 10, -4 },
{ 34075, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 51738, 10, -4 },
{ 86938, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 81838, 10, -4 },
{ 5197, 10, -3 },
{ 41855, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 60743, 10, -4 },
{ 77933, 10, -4 },
{ 65353, 10, -4 },
{ 73323, 10, -4 },
{ 57149, 10, -4 },
{ 58054, 10, -4 },
{ 76505, 10, -4 },
{ 78676, 10, -4 },
{ 87171, 10, -4 },
{ 56693, 10, -4 },
{ 4577, 10, -3 },
{ 52041, 10, -4 },
{ 58169, 10, -4 },
{ 41783, 10, -4 },
{ 35655, 10, -4 },
{ 41926, 10, -4 },
{ 88675, 10, -4 },
{ 42334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ -17573, 10, -4 },
{ 18203, 10, -4 },
{ -15861, 10, -4 },
{ 23203, 10, -4 },
{ 22986, 10, -4 },
{ -7038, 10, -4 },
{ 23549, 10, -4 },
{ 2398, 10, -3 },
{ 23445, 10, -4 },
{ -17143, 10, -4 },
{ 8478, 10, -4 },
{ -1797, 10, -4 },
{ -1797, 10, -4 },
{ -6797, 10, -4 },
{ 8203, 10, -4 },
{ -7143, 10, -4 },
{ -7143, 10, -4 },
{ 8203, 10, -4 },
{ 13203, 10, -4 },
{ 1355, 10, -3 },
{ -2005, 10, -4 },
{ -2005, 10, -4 },
{ 8412, 10, -4 },
{ 1355, 10, -3 },
{ 8412, 10, -4 },
{ -15745, 10, -4 },
{ -27142, 10, -4 },
{ -17258, 10, -4 },
{ -7574, 10, -4 },
{ 13981, 10, -4 },
{ 13445, 10, -4 },
{ -2222, 10, -4 },
{ 8628, 10, -4 },
{ -10296, 10, -4 },
{ -10296, 10, -4 },
{ -11546, 10, -4 },
{ -11546, 10, -4 },
{ -1017, 10, -3 },
{ -17071, 10, -4 },
{ -12583, 10, -4 },
{ -21078, 10, -4 },
{ -18907, 10, -4 },
{ 22953, 10, -4 },
{ -27214, 10, -4 },
{ -33342, 10, -4 },
{ -2707, 10, -3 },
{ -11059, 10, -4 },
{ -1733, 10, -3 },
{ -23458, 10, -4 },
{ -21194, 10, -4 },
{ 24133, 10, -4 },
{ 26711, 10, -4 },
{ -5342, 10, -4 },
{ 11749, 10, -4 },
{ 11599, 10, -4 },
{ 2278, 10, -4 },
{ 27142, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
15,
16,
17,
22,
22,
25,
29,
30,
32
},
aid2 {
34,
35,
2,
10,
3,
25,
29,
30,
32,
33,
33
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 101, 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 8
},
{
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 2
},
{
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 '00000371E07B3C000400000000000000000000000000000000003060
81000000000000810000001E02100800000D6EC19824320683C002008802A15210028200002025
00088881CE0AC809273E8B923284700027F011099907FEFEF7AE8020012000190000C040064000
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 "[(1S,4aR,11S,11aR,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-
pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethy
l-ammonium"
},
{
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 "[(1S,4aR,11S,11aR,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-
pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethy
lammonium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,4aR,11S,11aR,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11
-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl
azanium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,4aR,11S,11aR,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-
pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethy
lazanium"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,4aR,11S,11aR,12aR)-3-aminocarbonyl-10-chloranyl-11-me
thyl-4,4a,6,7,11-pentakis(oxidanyl)-2,5-bis(oxidanylidene)-1,11a,12,12a-tetrah
ydrotetracen-1-yl]-dimethyl-azanium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,4aR,11S,11aR,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-
pentahydroxy-2,5-diketo-11-methyl-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimeth
yl-ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20
(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,2
6-27,30,32-33H,6H2,1-3H3,(H2,24,31)/p+1/t7-,8-,15+,21+,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DHPRQBPJLMKORJ-UJCMZMPUSA-O"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -13, 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 "479.1221184"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24ClN2O8+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.9"
},
{
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)N)[NH+](C)C)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@@]1([C@@H]2C[C@@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4
=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)[NH+](C)C)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 { 183, 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 "479.1221184"
}
},
count {
heavy-atom 33,
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
}
}
}