PC-Compounds ::= {
{
id {
id cid 9571069
},
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,
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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,
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51,
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53,
54,
55,
56,
57,
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59,
60,
61,
62,
63,
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65,
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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,
108,
109,
110,
111,
112,
113,
114
},
element {
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,
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,
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h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
45,
45,
45,
46,
46,
46
},
aid2 {
17,
107,
18,
108,
4,
43,
44,
7,
9,
23,
47,
8,
10,
24,
48,
11,
25,
49,
12,
26,
50,
13,
19,
51,
14,
20,
52,
17,
21,
33,
18,
22,
34,
15,
31,
37,
16,
32,
38,
27,
35,
53,
28,
36,
54,
29,
41,
30,
42,
21,
55,
56,
22,
57,
58,
59,
60,
61,
62,
27,
63,
64,
28,
65,
66,
29,
67,
68,
30,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
39,
79,
80,
40,
81,
82,
83,
84,
85,
86,
87,
88,
43,
89,
90,
44,
91,
92,
93,
94,
95,
96,
97,
98,
43,
45,
99,
44,
46,
100,
101,
102,
103,
104,
105,
106,
109,
110,
111,
112,
113,
114
},
order {
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,
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,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 7,
top 9,
bottom 23,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 8,
top 10,
bottom 24,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 11,
bottom 25,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 12,
bottom 26,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 19,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 14,
bottom 20,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 17,
bottom 21,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 18,
bottom 22,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 15,
bottom 31,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 16,
bottom 32,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 27,
bottom 35,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 28,
bottom 36,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 11,
bottom 29,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 12,
bottom 30,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 31,
top 43,
bottom 45,
below 99,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 32,
top 44,
bottom 46,
below 100,
parity any,
type tetrahedral
},
planar {
left 3,
ltop -1,
lbottom 4,
right 43,
rtop 35,
rbottom 39,
parity same,
type planar
},
planar {
left 4,
ltop -1,
lbottom 3,
right 44,
rtop 36,
rbottom 40,
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,
108,
109,
110,
111,
112,
113,
114
},
conformers {
{
x {
{ 2566, 10, -3 },
{ 177287, 10, -4 },
{ 97153, 10, -4 },
{ 105794, 10, -4 },
{ 51882, 10, -4 },
{ 151064, 10, -4 },
{ 43222, 10, -4 },
{ 159725, 10, -4 },
{ 60543, 10, -4 },
{ 142404, 10, -4 },
{ 43222, 10, -4 },
{ 159725, 10, -4 },
{ 69643, 10, -4 },
{ 133304, 10, -4 },
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{ 3376, 10, -3 },
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{ 60543, 10, -4 },
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{ 51882, 10, -4 },
{ 151064, 10, -4 },
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{ 3376, 10, -3 },
{ 169187, 10, -4 },
{ 60702, 10, -4 },
{ 142245, 10, -4 },
{ 27924, 10, -4 },
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{ 159725, 10, -4 },
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{ 2, 10, 0 },
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{ 100154, 10, -4 },
{ 109117, 10, -4 },
{ 100622, 10, -4 },
{ 102793, 10, -4 }
},
y {
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{ 13007, 10, -4 },
{ -18007, 10, -4 },
{ 18007, 10, -4 },
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{ -28007, 10, -4 },
{ 28007, 10, -4 },
{ -12938, 10, -4 },
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{ 31054, 10, -4 },
{ -28007, 10, -4 },
{ 28007, 10, -4 },
{ -33007, 10, -4 },
{ 33007, 10, -4 },
{ -2592, 10, -4 },
{ 2592, 10, -4 },
{ -14959, 10, -4 },
{ 14959, 10, -4 },
{ 2686, 10, -4 },
{ -2686, 10, -4 },
{ -23007, 10, -4 },
{ 23007, 10, -4 },
{ -18579, 10, -4 },
{ 18579, 10, -4 },
{ -38007, 10, -4 },
{ 38007, 10, -4 },
{ 2975, 10, -4 },
{ -2975, 10, -4 },
{ -22938, 10, -4 },
{ 22938, 10, -4 },
{ -133, 10, -2 },
{ 133, 10, -2 },
{ -4057, 10, -3 },
{ 4057, 10, -3 },
{ -245, 10, -3 },
{ 245, 10, -3 },
{ -18399, 10, -4 },
{ 18399, 10, -4 },
{ -9865, 10, -4 },
{ 9948, 10, -4 },
{ -11842, 10, -4 },
{ 11842, 10, -4 },
{ -21148, 10, -4 },
{ 21107, 10, -4 },
{ 3678, 10, -4 },
{ -3678, 10, -4 },
{ -33833, 10, -4 },
{ -2693, 10, -3 },
{ 33833, 10, -4 },
{ 2693, 10, -3 },
{ -37756, 10, -4 },
{ -37756, 10, -4 },
{ 37756, 10, -4 },
{ 37756, 10, -4 },
{ 3212, 10, -4 },
{ -3747, 10, -4 },
{ -3212, 10, -4 },
{ 3747, 10, -4 },
{ -929, 10, -3 },
{ -11867, 10, -4 },
{ 929, 10, -3 },
{ 11867, 10, -4 },
{ 7446, 10, -4 },
{ 7415, 10, -4 },
{ -7446, 10, -4 },
{ -7415, 10, -4 },
{ -18859, 10, -4 },
{ -27154, 10, -4 },
{ 18859, 10, -4 },
{ 27154, 10, -4 },
{ -23246, 10, -4 },
{ -23399, 10, -4 },
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{ 23399, 10, -4 },
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{ -44207, 10, -4 },
{ -38007, 10, -4 },
{ 38007, 10, -4 },
{ 44207, 10, -4 },
{ 38007, 10, -4 },
{ 7735, 10, -4 },
{ 7704, 10, -4 },
{ -7735, 10, -4 },
{ -7704, 10, -4 },
{ -2289, 10, -3 },
{ -29138, 10, -4 },
{ -22986, 10, -4 },
{ 2289, 10, -3 },
{ 29138, 10, -4 },
{ 22986, 10, -4 },
{ -19499, 10, -4 },
{ 10251, 10, -4 },
{ -42476, 10, -4 },
{ -4647, 10, -3 },
{ -38664, 10, -4 },
{ 42476, 10, -4 },
{ 4647, 10, -3 },
{ 38664, 10, -4 },
{ -34386, 10, -4 },
{ 34386, 10, -4 },
{ -23732, 10, -4 },
{ -21561, 10, -4 },
{ -13066, 10, -4 },
{ 23732, 10, -4 },
{ 21561, 10, -4 },
{ 13066, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
39,
40
},
aid2 {
23,
24,
25,
26,
19,
20,
33,
34,
37,
38,
27,
28,
1,
2,
45,
46
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 121, 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 4
},
{
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 1
},
{
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 '00000371F07F30000000000000000000000000000001830000003060
C1830000000060C00000001E00080800000F4C8180000200000002002001002000000000000000
0000000030000000000200000000400004000000000180C0F00F80000000000000008000040000
20000180000C000000'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 "(3Z)-3-[(Z)-(17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8
,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene)hydrazono]
-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta
[a]phenanthren-17-ol"
},
{
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 "(3Z)-3-[(Z)-(17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8
,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene)hydrazinyl
idene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cycl
openta[a]phenanthren-17-ol"
},
{
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 "(3Z)-3-[(Z)-(17-hydroxy-2,10,13,17-tetrameth
yl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren
-3-ylidene)hydrazinylidene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,1
6-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol"
},
{
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 "(3Z)-3-[(Z)-(17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8
,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene)hydrazinyl
idene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cycl
openta[a]phenanthren-17-ol"
},
{
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 "(3Z)-2,10,13,17-tetramethyl-3-[(Z)-(2,10,13,17-tetramethyl
-17-oxidanyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanth
ren-3-ylidene)hydrazinylidene]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyc
lopenta[a]phenanthren-17-ol"
},
{
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 "(3Z)-3-[(Z)-(17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8
,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene)hydrazono]
-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta
[a]phenanthren-17-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-3
9(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(3
6)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35-,44-36-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "POPWFGNRCCUJGU-ZWHQLJQGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 96, 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 "632.52807942"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H68N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "633.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(
CCC7C6(CC5C)C)C)(C)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1/C(=N\N=C\2/C(CC3(C4C(C5C(C(CC5)(O)C)(CC4)C)CCC3C2)C)C)
/CC6C(C1)(C7C(C8C(C(CC8)(O)C)(CC7)C)CC6)C"
},
{
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 { 652, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.52807942"
}
},
count {
heavy-atom 46,
atom-chiral 16,
atom-chiral-def 0,
atom-chiral-undef 16,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}