PC-Compounds ::= {
{
id {
id cid 54741723
},
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
},
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
},
charge {
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
29,
29,
30,
31,
32,
32,
33
},
aid2 {
30,
13,
39,
15,
46,
19,
47,
18,
20,
23,
50,
28,
31,
55,
14,
24,
25,
38,
28,
53,
54,
13,
14,
15,
34,
18,
19,
20,
35,
16,
36,
17,
21,
37,
18,
23,
22,
22,
26,
29,
28,
27,
40,
41,
42,
43,
44,
45,
27,
30,
31,
48,
49,
32,
33,
33,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 15,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 18,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 12,
bottom 20,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 16,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 17,
bottom 21,
below 37,
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
},
conformers {
{
x {
{ 105194, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 69338, 10, -4 },
{ 34037, 10, -4 },
{ 86822, 10, -4 },
{ 34075, 10, -4 },
{ 105194, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 51738, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 5197, 10, -3 },
{ 41855, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 34037, 10, -4 },
{ 86822, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 68039, 10, -4 },
{ 57149, 10, -4 },
{ 63969, 10, -4 },
{ 77933, 10, -4 },
{ 58054, 10, -4 },
{ 56693, 10, -4 },
{ 4577, 10, -3 },
{ 52041, 10, -4 },
{ 58169, 10, -4 },
{ 41783, 10, -4 },
{ 35655, 10, -4 },
{ 41926, 10, -4 },
{ 74707, 10, -4 },
{ 42334, 10, -4 },
{ 81417, 10, -4 },
{ 92155, 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 },
{ -16797, 10, -4 },
{ 22986, 10, -4 },
{ 23203, 10, -4 },
{ -7038, 10, -4 },
{ 23549, 10, -4 },
{ 23445, 10, -4 },
{ 2398, 10, -3 },
{ -17143, 10, -4 },
{ 8478, 10, -4 },
{ -1797, 10, -4 },
{ 8203, 10, -4 },
{ -7143, 10, -4 },
{ -6797, 10, -4 },
{ -1797, 10, -4 },
{ 8203, 10, -4 },
{ 13203, 10, -4 },
{ 1355, 10, -3 },
{ -2005, 10, -4 },
{ -7143, 10, -4 },
{ 8412, 10, -4 },
{ 1355, 10, -3 },
{ -27142, 10, -4 },
{ -17258, 10, -4 },
{ -2005, 10, -4 },
{ 8412, 10, -4 },
{ 13445, 10, -4 },
{ -17143, 10, -4 },
{ -7574, 10, -4 },
{ 13981, 10, -4 },
{ -2222, 10, -4 },
{ 8628, 10, -4 },
{ 2453, 10, -4 },
{ -1017, 10, -3 },
{ -9897, 10, -4 },
{ -10296, 10, -4 },
{ -17071, 10, -4 },
{ 22953, 10, -4 },
{ -27214, 10, -4 },
{ -33342, 10, -4 },
{ -2707, 10, -3 },
{ -11059, 10, -4 },
{ -1733, 10, -3 },
{ -23458, 10, -4 },
{ -19897, 10, -4 },
{ 24133, 10, -4 },
{ -2018, 10, -3 },
{ -20304, 10, -4 },
{ 26711, 10, -4 },
{ -5342, 10, -4 },
{ 11749, 10, -4 },
{ 11599, 10, -4 },
{ 2278, 10, -4 },
{ 27142, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
26,
26,
27,
30,
31,
32
},
aid2 {
34,
2,
10,
3,
37,
27,
30,
31,
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 { 104, 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
81000000000000810000001E02100800000D7EE19826320683C002008802A15210028200002025
00088881CE0AC809373E8B933284700027F011099907FEEEF4AE8020012000190000C040065000
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,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-
pentahydroxy-11-methylene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dime
thyl-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,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-
pentahydroxy-11-methylene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dime
thylammonium"
},
{
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,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-pentahydroxy-11
-methylidene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dim
ethylazanium"
},
{
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,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-
pentahydroxy-11-methylidene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-di
methylazanium"
},
{
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,11aR,12S,12aR)-3-aminocarbonyl-10-chloranyl-11-me
thylidene-4,4a,6,7,12-pentakis(oxidanyl)-2,5-bis(oxidanylidene)-1,11a,12,12a-t
etrahydrotetracen-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,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-
pentahydroxy-2,5-diketo-11-methylene-1,11a,12,12a-tetrahydrotetracen-1-yl]-dim
ethyl-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/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-1
0(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15
,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/p+1/t10-,14-,15+,17+,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 "RNIADBXQDMCFEN-IWVLMIASSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 9, 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 "477.1064684"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H22ClN2O8+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[NH+](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"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[NH+](C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3
C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)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 "477.1064684"
}
},
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
}
}
}