PC-Compounds ::= {
{
id {
id cid 70661749
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
cl,
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
26,
27,
28,
29,
30,
30,
30,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
47,
47,
48,
48,
49,
49,
51,
51,
51
},
aid2 {
50,
94,
19,
59,
20,
60,
22,
61,
24,
25,
69,
28,
70,
27,
35,
75,
36,
39,
46,
46,
21,
33,
34,
36,
73,
74,
47,
92,
93,
19,
20,
21,
52,
19,
22,
23,
53,
54,
24,
25,
27,
55,
26,
30,
24,
28,
29,
31,
32,
29,
31,
36,
56,
57,
58,
35,
37,
62,
63,
64,
65,
66,
67,
68,
38,
38,
71,
72,
40,
41,
42,
43,
76,
77,
78,
79,
80,
81,
82,
83,
44,
45,
48,
84,
49,
85,
47,
51,
86,
50,
87,
50,
88,
89,
90,
91
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 19,
top 21,
bottom 20,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 19,
top 23,
bottom 22,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 18,
bottom 17,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 17,
bottom 24,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 14,
top 17,
bottom 27,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 18,
bottom 26,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 16,
top 46,
bottom 51,
below 86,
parity any,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
{ 6738, 10, -3 },
{ 0, 10, 0 },
{ 79656, 10, -4 },
{ 70995, 10, -4 },
{ 102155, 10, -4 },
{ 79656, 10, -4 },
{ 58745, 10, -4 },
{ 9714, 10, -3 },
{ 44354, 10, -4 },
{ 115512, 10, -4 },
{ 44393, 10, -4 },
{ 847, 10, -2 },
{ 7604, 10, -3 },
{ 62172, 10, -4 },
{ 35675, 10, -4 },
{ 9336, 10, -3 },
{ 70995, 10, -4 },
{ 88316, 10, -4 },
{ 79656, 10, -4 },
{ 70995, 10, -4 },
{ 62056, 10, -4 },
{ 97255, 10, -4 },
{ 88316, 10, -4 },
{ 79656, 10, -4 },
{ 62056, 10, -4 },
{ 106316, 10, -4 },
{ 52995, 10, -4 },
{ 97255, 10, -4 },
{ 52995, 10, -4 },
{ 92155, 10, -4 },
{ 106316, 10, -4 },
{ 115627, 10, -4 },
{ 5357, 10, -3 },
{ 70889, 10, -4 },
{ 115627, 10, -4 },
{ 44354, 10, -4 },
{ 125065, 10, -4 },
{ 125065, 10, -4 },
{ 7604, 10, -3 },
{ 6738, 10, -3 },
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{ 8104, 10, -3 },
{ 6738, 10, -3 },
{ 7604, 10, -3 },
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{ 847, 10, -2 },
{ 9336, 10, -3 },
{ 7604, 10, -3 },
{ 58719, 10, -4 },
{ 6738, 10, -3 },
{ 102021, 10, -4 },
{ 78356, 10, -4 },
{ 8825, 10, -3 },
{ 74286, 10, -4 },
{ 56717, 10, -4 },
{ 97489, 10, -4 },
{ 88994, 10, -4 },
{ 86822, 10, -4 },
{ 85025, 10, -4 },
{ 6701, 10, -3 },
{ 98993, 10, -4 },
{ 115556, 10, -4 },
{ 56732, 10, -4 },
{ 48236, 10, -4 },
{ 50408, 10, -4 },
{ 73927, 10, -4 },
{ 76294, 10, -4 },
{ 67851, 10, -4 },
{ 52652, 10, -4 },
{ 102473, 10, -4 },
{ 130423, 10, -4 },
{ 130423, 10, -4 },
{ 30318, 10, -4 },
{ 35651, 10, -4 },
{ 120845, 10, -4 },
{ 65259, 10, -4 },
{ 61274, 10, -4 },
{ 76409, 10, -4 },
{ 6794, 10, -3 },
{ 65671, 10, -4 },
{ 75671, 10, -4 },
{ 8414, 10, -3 },
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{ 9873, 10, -3 },
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{ 5335, 10, -3 },
{ 98921, 10, -4 },
{ 10739, 10, -3 },
{ 105121, 10, -4 },
{ 9873, 10, -3 },
{ 87991, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 74028, 10, -4 },
{ 142356, 10, -4 },
{ 107356, 10, -4 },
{ 14142, 10, -3 },
{ 102356, 10, -4 },
{ 102574, 10, -4 },
{ 10201, 10, -3 },
{ 132598, 10, -4 },
{ 101579, 10, -4 },
{ 102115, 10, -4 },
{ 5, 10, 0 },
{ 65, 10, -1 },
{ 142702, 10, -4 },
{ 117081, 10, -4 },
{ 75, 10, -1 },
{ 127356, 10, -4 },
{ 127356, 10, -4 },
{ 132356, 10, -4 },
{ 117356, 10, -4 },
{ 132703, 10, -4 },
{ 132703, 10, -4 },
{ 117356, 10, -4 },
{ 112356, 10, -4 },
{ 112009, 10, -4 },
{ 127564, 10, -4 },
{ 127564, 10, -4 },
{ 112009, 10, -4 },
{ 117148, 10, -4 },
{ 141304, 10, -4 },
{ 117148, 10, -4 },
{ 133133, 10, -4 },
{ 147802, 10, -4 },
{ 147601, 10, -4 },
{ 111579, 10, -4 },
{ 112115, 10, -4 },
{ 127781, 10, -4 },
{ 116931, 10, -4 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 5366, 10, -3 },
{ 3634, 10, -3 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 6, 10, 0 },
{ 65, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 6, 10, 0 },
{ 123106, 10, -4 },
{ 135856, 10, -4 },
{ 135456, 10, -4 },
{ 135854, 10, -4 },
{ 144466, 10, -4 },
{ 146638, 10, -4 },
{ 138143, 10, -4 },
{ 145456, 10, -4 },
{ 102607, 10, -4 },
{ 146753, 10, -4 },
{ 139333, 10, -4 },
{ 153135, 10, -4 },
{ 150964, 10, -4 },
{ 142469, 10, -4 },
{ 142197, 10, -4 },
{ 150639, 10, -4 },
{ 153006, 10, -4 },
{ 101426, 10, -4 },
{ 98848, 10, -4 },
{ 130902, 10, -4 },
{ 11381, 10, -3 },
{ 11396, 10, -3 },
{ 123281, 10, -4 },
{ 98418, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 5676, 10, -3 },
{ 5903, 10, -3 },
{ 5056, 10, -3 },
{ 3324, 10, -3 },
{ 3097, 10, -3 },
{ 3944, 10, -3 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 681, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 54631, 10, -4 },
{ 569, 10, -2 },
{ 65369, 10, -4 },
{ 781, 10, -2 },
{ 781, 10, -2 },
{ 74028, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic
},
aid1 {
17,
18,
19,
20,
21,
22,
26,
26,
31,
32,
35,
37,
43,
43,
44,
45,
47,
48,
49
},
aid2 {
52,
53,
3,
4,
14,
5,
31,
32,
35,
37,
38,
38,
44,
45,
48,
49,
16,
50,
50
}
}
}
}
}
},
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 { 126, 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 13
},
{
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 9
},
{
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 7
},
{
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 '00000371F07F3C000600000000000000000000000000000000003060
C1020000000000814000001E02100800000D7EE19826320E834006008802A1D218028200002025
00088881CE0AC80B373E8B933287700027F011099907FEFEF7AE8400010000180000C800061000
300000000000000000'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,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;[2
-(4-chlorophenyl)-1,1-dimethyl-ethyl] 2-aminopropanoate;hydrochloride"
},
{
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,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-
aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl]
ester;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6
S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr
oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide;[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;[1
-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,1
0,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetrace
ne-2-carboxamide;[1-(4-chlorophenyl)-2-methyl-propan-2-yl]
2-azanylpropanoate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2
-aminopropionic acid [2-(4-chlorophenyl)-1,1-dimethyl-ethyl]
ester;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O9.C13H18ClNO2.ClH/c1-21(32)7-5-4-6-8(25)
9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)2
9;1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10;/h4-6,12-14,17,25-26,28,30,32-3
3H,1-3H3,(H2,23,31);4-7,9H,8,15H2,1-3H3;1H/t12-,13-,14+,17+,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 "GOODOVMPFIBNIX-JEKSYDDFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "751.2274646"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H43Cl2N3O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "752.6"
},
{
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)OC(C)(C)CC1=CC=C(C=C1)Cl)N.CC1(C2C(C3C(C(=O)C(=C(C
3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N.C[C@@]1([C@H]2[C@@H]([C
@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl"
},
{
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 { 254, 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 "751.2274646"
}
},
count {
heavy-atom 51,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}