PC-Compounds ::= {
{
id {
id cid 21763506
},
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
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
2,
74,
24,
4,
7,
8,
15,
5,
9,
30,
6,
13,
31,
10,
11,
32,
12,
14,
33,
11,
34,
35,
12,
36,
37,
16,
18,
19,
38,
39,
40,
41,
17,
42,
43,
20,
21,
44,
45,
46,
47,
17,
23,
48,
49,
22,
50,
51,
52,
53,
54,
25,
55,
56,
57,
58,
59,
24,
60,
61,
24,
62,
26,
63,
64,
27,
65,
66,
28,
29,
67,
68,
69,
70,
71,
72,
73
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 8,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 5,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 14,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 18,
bottom 16,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 20,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
planar {
left 2,
ltop -1,
lbottom 1,
right 24,
rtop 22,
rbottom 23,
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
},
conformers {
{
x {
{ 25381, 10, -4 },
{ 2542, 10, -3 },
{ 79351, 10, -4 },
{ 79351, 10, -4 },
{ 7069, 10, -3 },
{ 6203, 10, -3 },
{ 88813, 10, -4 },
{ 7069, 10, -3 },
{ 88813, 10, -4 },
{ 5293, 10, -3 },
{ 6203, 10, -3 },
{ 94649, 10, -4 },
{ 70851, 10, -4 },
{ 9192, 10, -3 },
{ 79351, 10, -4 },
{ 5285, 10, -3 },
{ 61871, 10, -4 },
{ 43662, 10, -4 },
{ 53007, 10, -4 },
{ 101705, 10, -4 },
{ 85241, 10, -4 },
{ 34183, 10, -4 },
{ 43496, 10, -4 },
{ 34099, 10, -4 },
{ 104811, 10, -4 },
{ 114596, 10, -4 },
{ 117703, 10, -4 },
{ 127488, 10, -4 },
{ 111024, 10, -4 },
{ 8025, 10, -3 },
{ 78084, 10, -4 },
{ 69391, 10, -4 },
{ 9721, 10, -3 },
{ 74676, 10, -4 },
{ 66705, 10, -4 },
{ 86302, 10, -4 },
{ 94187, 10, -4 },
{ 5991, 10, -3 },
{ 55924, 10, -4 },
{ 99258, 10, -4 },
{ 99258, 10, -4 },
{ 73031, 10, -4 },
{ 76942, 10, -4 },
{ 93846, 10, -4 },
{ 85551, 10, -4 },
{ 79351, 10, -4 },
{ 73151, 10, -4 },
{ 57898, 10, -4 },
{ 6588, 10, -3 },
{ 47744, 10, -4 },
{ 39763, 10, -4 },
{ 59207, 10, -4 },
{ 53055, 10, -4 },
{ 46807, 10, -4 },
{ 10191, 10, -3 },
{ 107843, 10, -4 },
{ 89856, 10, -4 },
{ 811, 10, -2 },
{ 80626, 10, -4 },
{ 32137, 10, -4 },
{ 28066, 10, -4 },
{ 4352, 10, -3 },
{ 104606, 10, -4 },
{ 98673, 10, -4 },
{ 114802, 10, -4 },
{ 120734, 10, -4 },
{ 111636, 10, -4 },
{ 128766, 10, -4 },
{ 133555, 10, -4 },
{ 126209, 10, -4 },
{ 115639, 10, -4 },
{ 106884, 10, -4 },
{ 10641, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -40287, 10, -4 },
{ -30287, 10, -4 },
{ 236, 10, -4 },
{ -9764, 10, -4 },
{ -14764, 10, -4 },
{ -9764, 10, -4 },
{ 3283, 10, -4 },
{ 5236, 10, -4 },
{ -12811, 10, -4 },
{ -14832, 10, -4 },
{ 236, 10, -4 },
{ -4764, 10, -4 },
{ -25179, 10, -4 },
{ 12789, 10, -4 },
{ 10236, 10, -4 },
{ -25248, 10, -4 },
{ -30457, 10, -4 },
{ -9192, 10, -4 },
{ -4833, 10, -4 },
{ 14851, 10, -4 },
{ 20232, 10, -4 },
{ -14471, 10, -4 },
{ -30746, 10, -4 },
{ -25321, 10, -4 },
{ 24356, 10, -4 },
{ 26418, 10, -4 },
{ 35923, 10, -4 },
{ 37986, 10, -4 },
{ 43366, 10, -4 },
{ -18216, 10, -4 },
{ -18957, 10, -4 },
{ -5514, 10, -4 },
{ 4602, 10, -4 },
{ 9986, 10, -4 },
{ 9986, 10, -4 },
{ -1848, 10, -3 },
{ -15904, 10, -4 },
{ 6062, 10, -4 },
{ -841, 10, -4 },
{ -8911, 10, -4 },
{ -617, 10, -4 },
{ -30983, 10, -4 },
{ -24024, 10, -4 },
{ 18682, 10, -4 },
{ 10236, 10, -4 },
{ 16436, 10, -4 },
{ 10236, 10, -4 },
{ -35216, 10, -4 },
{ -35185, 10, -4 },
{ -4525, 10, -4 },
{ -4371, 10, -4 },
{ -488, 10, -3 },
{ 1367, 10, -4 },
{ -4785, 10, -4 },
{ 8654, 10, -4 },
{ 13977, 10, -4 },
{ 24372, 10, -4 },
{ 24846, 10, -4 },
{ 16091, 10, -4 },
{ -8618, 10, -4 },
{ -15485, 10, -4 },
{ -36946, 10, -4 },
{ 30553, 10, -4 },
{ 25229, 10, -4 },
{ 20222, 10, -4 },
{ 25545, 10, -4 },
{ 34645, 10, -4 },
{ 31919, 10, -4 },
{ 39264, 10, -4 },
{ 44052, 10, -4 },
{ 47507, 10, -4 },
{ 47981, 10, -4 },
{ 39226, 10, -4 },
{ -43366, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
3,
4,
5,
6,
7,
10,
14
},
aid2 {
15,
30,
31,
32,
33,
19,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 663, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371F07A20000000000000000000000000000001800000003060
80000000000060C00000001C00040800000F08810000020000100000A003206200000000002000
000008003000180000020001000000000080000800030080C00F80000000000000008000040000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-
dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-o
ne oxime"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhe
ptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3
-one oxime"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NZ)-N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhe
ptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3
-ylidene]hydroxylamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NZ)-N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-
methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phena
nthren-3-ylidene]hydroxylamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NZ)-N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-
methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phena
nthren-3-ylidene]hydroxylamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-
dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-o
ne oxime"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-2
0-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5
H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QNTASHOAVRSLMD-FCARAQADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 88, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.350115059"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H45NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO)CCC34C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C
/C(=N\O)/CC[C@]34C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 326, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.350115059"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}