PC-Compounds ::= {
{
id {
id cid 24867538
},
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,
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45,
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47,
48,
49,
50,
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54,
55,
56,
57,
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59,
60,
61,
62,
63,
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65,
66,
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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,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
element {
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,
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,
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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,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
51
},
aid2 {
26,
33,
52,
106,
53,
107,
52,
53,
30,
34,
35,
36,
37,
38,
38,
41,
40,
42,
43,
41,
44,
45,
40,
41,
14,
16,
19,
22,
15,
17,
54,
20,
21,
55,
18,
26,
56,
18,
57,
58,
59,
60,
24,
61,
62,
23,
24,
25,
63,
64,
65,
66,
67,
27,
28,
29,
68,
27,
69,
70,
30,
31,
71,
72,
73,
32,
74,
75,
76,
33,
77,
33,
78,
36,
79,
80,
37,
81,
82,
83,
84,
85,
86,
39,
40,
87,
46,
88,
89,
47,
90,
91,
48,
92,
93,
49,
94,
95,
47,
96,
97,
98,
99,
49,
100,
101,
102,
103,
51,
52,
104,
53,
105
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 19,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 17,
bottom 15,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 20,
bottom 21,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 26,
bottom 18,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 27,
bottom 28,
below 29,
parity clockwise,
type tetrahedral
},
planar {
left 50,
ltop 52,
lbottom 104,
right 51,
rtop 53,
rbottom 105,
parity same,
type planar
}
},
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,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
conformers {
{
x {
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{ 0, 10, 0 },
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{ 52053, 10, -4 },
{ 69373, 10, -4 },
{ 60713, 10, -4 },
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{ 2751, 10, -3 },
{ 3661, 10, -3 },
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{ 2743, 10, -3 },
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{ 18242, 10, -4 },
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{ 83403, 10, -4 },
{ 69373, 10, -4 },
{ 86694, 10, -4 },
{ 46683, 10, -4 }
},
y {
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{ 262, 10, -2 },
{ 62, 10, -2 },
{ 112, 10, -2 },
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{ 80361, 10, -4 },
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{ 58806, 10, -4 },
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{ 125476, 10, -4 },
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{ 262, 10, -2 },
{ 112, 10, -2 },
{ 212, 10, -2 },
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{ 73649, 10, -4 },
{ 80641, 10, -4 },
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{ 13173, 10, -3 },
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{ 174667, 10, -4 },
{ 182252, 10, -4 },
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{ 144327, 10, -4 },
{ 171244, 10, -4 },
{ 167108, 10, -4 },
{ 186617, 10, -4 },
{ 185764, 10, -4 },
{ 179952, 10, -4 },
{ 171839, 10, -4 },
{ 148666, 10, -4 },
{ 15624, 10, -3 },
{ 164757, 10, -4 },
{ 170319, 10, -4 },
{ 243, 10, -2 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
9,
9,
12,
12,
13,
14,
15,
16,
23,
38,
39
},
aid2 {
38,
41,
40,
41,
22,
54,
55,
26,
28,
39,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 138, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FB8000000000000000000000000000001E2C400003C58
81020000000040818000001E00000800000F04C1920433B897081200A802A2F26C008080292102
A0091821B86458804C1240C960141408088002C811A31888C08F80000000000000000000040000
000001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin
-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocycl
openta[a]phenanthren-3-one;maleic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10S,13S,14S,17S)-17-[2-[4-[2,6-bis(1-pyrrolidinyl)-4-pyri
midinyl]-1-piperazinyl]-1-oxoethyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahy
drocyclopenta[a]phenanthren-3-one;(Z)-2-butenedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(Z)-but-2-enedioic
acid;(10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin
-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17
-octahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(Z)-but-2-enedioic
acid;(10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazi
n-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phena
nthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(Z)-but-2-enedioic
acid;(10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazi
n-1-yl]ethanoyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phe
nanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidinopyrimidin-4-y
l)piperazino]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a
]phenanthren-3-one;maleic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C37H50N6O2.C4H4O4/c1-36-13-11-27(44)23-26(36)7-8-
28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41
-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43;5-3(6)1-2-4(7)8/h11-13,23-24,28-29,3
1H,3-10,14-22,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t28?,29-,31+,36-,37-;/m0./
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ABCSSKWSUJMJCP-PUPWCZIMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "726.41048346"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H54N6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "726.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC=C3C(C1CCC2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7C
CCC7)CCC8=CC(=O)C=CC83C.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CC=C3C([C@@H]1CC[C@@H]2C(=O)CN4CCN(CC4)C5=NC(=NC(=C
5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=C[C@@]83C.C(=C\C(=O)O)\C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 148, 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 "726.41048346"
}
},
count {
heavy-atom 53,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}