PC-Compounds ::= {
{
id {
id cid 71960
},
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
},
element {
o,
o,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
22,
28,
23,
67,
24,
10,
25,
26,
6,
9,
10,
30,
7,
13,
31,
8,
15,
32,
12,
14,
20,
11,
17,
21,
12,
33,
16,
19,
34,
35,
36,
16,
37,
38,
18,
24,
39,
18,
40,
41,
42,
43,
22,
44,
45,
46,
47,
23,
48,
49,
50,
51,
52,
53,
54,
55,
23,
56,
57,
27,
58,
59,
60,
61,
62,
63,
64,
65,
66,
29,
68,
69,
70,
71,
72
},
order {
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,
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 6,
top 9,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 13,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 12,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 17,
bottom 11,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 5,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 16,
bottom 19,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 24,
bottom 18,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 17,
bottom 23,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 19,
bottom 22,
below 57,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 37319, 10, -4 },
{ 37158, 10, -4 },
{ 96979, 10, -4 },
{ 65108, 10, -4 },
{ 73768, 10, -4 },
{ 82429, 10, -4 },
{ 91089, 10, -4 },
{ 91089, 10, -4 },
{ 64668, 10, -4 },
{ 73768, 10, -4 },
{ 64588, 10, -4 },
{ 82429, 10, -4 },
{ 82589, 10, -4 },
{ 100551, 10, -4 },
{ 100551, 10, -4 },
{ 73609, 10, -4 },
{ 554, 10, -2 },
{ 106387, 10, -4 },
{ 55234, 10, -4 },
{ 91089, 10, -4 },
{ 64746, 10, -4 },
{ 45921, 10, -4 },
{ 45838, 10, -4 },
{ 103658, 10, -4 },
{ 65108, 10, -4 },
{ 56448, 10, -4 },
{ 113443, 10, -4 },
{ 28602, 10, -4 },
{ 2, 10, 0 },
{ 8113, 10, -3 },
{ 89822, 10, -4 },
{ 91988, 10, -4 },
{ 73768, 10, -4 },
{ 64621, 10, -4 },
{ 86414, 10, -4 },
{ 78443, 10, -4 },
{ 8477, 10, -3 },
{ 88681, 10, -4 },
{ 106676, 10, -4 },
{ 98041, 10, -4 },
{ 105925, 10, -4 },
{ 69636, 10, -4 },
{ 77619, 10, -4 },
{ 59482, 10, -4 },
{ 51501, 10, -4 },
{ 110996, 10, -4 },
{ 110996, 10, -4 },
{ 51261, 10, -4 },
{ 59243, 10, -4 },
{ 97289, 10, -4 },
{ 91089, 10, -4 },
{ 84889, 10, -4 },
{ 70945, 10, -4 },
{ 64793, 10, -4 },
{ 58546, 10, -4 },
{ 40522, 10, -4 },
{ 45826, 10, -4 },
{ 71308, 10, -4 },
{ 65108, 10, -4 },
{ 58908, 10, -4 },
{ 53348, 10, -4 },
{ 51079, 10, -4 },
{ 59548, 10, -4 },
{ 114721, 10, -4 },
{ 11951, 10, -3 },
{ 112164, 10, -4 },
{ 37134, 10, -4 },
{ 24562, 10, -4 },
{ 32532, 10, -4 },
{ 23162, 10, -4 },
{ 14667, 10, -4 },
{ 16838, 10, -4 }
},
y {
{ -1243, 10, -4 },
{ -2216, 10, -3 },
{ 28359, 10, -4 },
{ 13364, 10, -4 },
{ -1636, 10, -4 },
{ -6636, 10, -4 },
{ -1636, 10, -4 },
{ 8364, 10, -4 },
{ -6705, 10, -4 },
{ 8364, 10, -4 },
{ -17121, 10, -4 },
{ 13364, 10, -4 },
{ -17051, 10, -4 },
{ 11411, 10, -4 },
{ -4683, 10, -4 },
{ -22329, 10, -4 },
{ -1064, 10, -4 },
{ 3364, 10, -4 },
{ -22618, 10, -4 },
{ 18364, 10, -4 },
{ 3295, 10, -4 },
{ -6343, 10, -4 },
{ -17193, 10, -4 },
{ 20916, 10, -4 },
{ 23364, 10, -4 },
{ 8364, 10, -4 },
{ 22979, 10, -4 },
{ -6143, 10, -4 },
{ -1043, 10, -4 },
{ 2614, 10, -4 },
{ -10829, 10, -4 },
{ -10088, 10, -4 },
{ 14564, 10, -4 },
{ -2562, 10, -3 },
{ 18113, 10, -4 },
{ 18113, 10, -4 },
{ -22855, 10, -4 },
{ -15896, 10, -4 },
{ 12373, 10, -4 },
{ -10352, 10, -4 },
{ -7776, 10, -4 },
{ -27088, 10, -4 },
{ -27058, 10, -4 },
{ 3603, 10, -4 },
{ 3757, 10, -4 },
{ -783, 10, -4 },
{ 7511, 10, -4 },
{ -27378, 10, -4 },
{ -27347, 10, -4 },
{ 18364, 10, -4 },
{ 24564, 10, -4 },
{ 18364, 10, -4 },
{ 3247, 10, -4 },
{ 9495, 10, -4 },
{ 3343, 10, -4 },
{ -9391, 10, -4 },
{ -23393, 10, -4 },
{ 23364, 10, -4 },
{ 29564, 10, -4 },
{ 23364, 10, -4 },
{ 13733, 10, -4 },
{ 5264, 10, -4 },
{ 2994, 10, -4 },
{ 16912, 10, -4 },
{ 24257, 10, -4 },
{ 29045, 10, -4 },
{ -28359, 10, -4 },
{ -10846, 10, -4 },
{ -10938, 10, -4 },
{ 429, 10, -3 },
{ 2119, 10, -4 },
{ -6376, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
14,
22,
23
},
aid2 {
30,
31,
32,
20,
21,
4,
34,
24,
1,
2
}
}
}
}
}
},
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 { 636, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 4
},
{
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 '00000371F07A30000000000000000000000000000001800000003060
C0000000000060C00000001E00000800000F3CE180060200030006000800801000000000000000
0000000108000001101200800006400004000003000198D9F39F8000000000000000D000068000
248001000008000000'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 "1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)
-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradeca
hydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)
-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradeca
hydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethox
y-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<
I>H-cyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)
-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradeca
hydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)
-2-ethoxy-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradec
ahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)
-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradeca
hydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-1
7-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t1
6-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NCGLTZSBTFVVAW-KNXRZYMVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "405.32429423"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H43NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1CC2(C(CCC3C2C(CC4(C3CCC4C(=O)C)C)N(C)C)CC1O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCO[C@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]
3CC[C@@H]4C(=O)C)C)N(C)C)C[C@@H]1O)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 { 498, 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 "405.32429423"
}
},
count {
heavy-atom 29,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}