PC-Compounds ::= {
{
id {
id cid 656747
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
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,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
28,
24,
60,
25,
29,
30,
21,
26,
27,
7,
8,
12,
31,
9,
14,
32,
11,
18,
22,
10,
16,
33,
13,
15,
23,
17,
20,
34,
13,
35,
36,
37,
38,
17,
39,
40,
19,
25,
41,
19,
42,
43,
44,
45,
21,
46,
47,
48,
49,
24,
50,
51,
24,
52,
53,
54,
55,
56,
57,
58,
59,
28,
29,
61,
62,
30,
63,
64,
65,
66,
67,
68,
69,
70
},
order {
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 6,
above 7,
top 8,
bottom 12,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 18,
bottom 11,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 16,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 13,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 17,
bottom 20,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 19,
bottom 25,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 18,
bottom 24,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 20,
bottom 21,
below 59,
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
},
conformers {
{
x {
{ 116549, 10, -4 },
{ 37158, 10, -4 },
{ 96979, 10, -4 },
{ 20116, 10, -4 },
{ 37319, 10, -4 },
{ 73768, 10, -4 },
{ 82429, 10, -4 },
{ 64668, 10, -4 },
{ 91089, 10, -4 },
{ 91089, 10, -4 },
{ 64588, 10, -4 },
{ 73768, 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 },
{ 45921, 10, -4 },
{ 64746, 10, -4 },
{ 91089, 10, -4 },
{ 45838, 10, -4 },
{ 103658, 10, -4 },
{ 37435, 10, -4 },
{ 28602, 10, -4 },
{ 113443, 10, -4 },
{ 28833, 10, -4 },
{ 2, 10, 0 },
{ 79138, 10, -4 },
{ 87822, 10, -4 },
{ 91745, 10, -4 },
{ 64621, 10, -4 },
{ 71648, 10, -4 },
{ 67663, 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 },
{ 40522, 10, -4 },
{ 70945, 10, -4 },
{ 64793, 10, -4 },
{ 58546, 10, -4 },
{ 97289, 10, -4 },
{ 91089, 10, -4 },
{ 84889, 10, -4 },
{ 45826, 10, -4 },
{ 37134, 10, -4 },
{ 43528, 10, -4 },
{ 39623, 10, -4 },
{ 24562, 10, -4 },
{ 32532, 10, -4 },
{ 113648, 10, -4 },
{ 119581, 10, -4 },
{ 32873, 10, -4 },
{ 24903, 10, -4 },
{ 13907, 10, -4 },
{ 17812, 10, -4 }
},
y {
{ 30422, 10, -4 },
{ -24222, 10, -4 },
{ 26297, 10, -4 },
{ 6894, 10, -4 },
{ -3306, 10, -4 },
{ -3698, 10, -4 },
{ -8698, 10, -4 },
{ -8767, 10, -4 },
{ -3698, 10, -4 },
{ 6302, 10, -4 },
{ -19183, 10, -4 },
{ 6302, 10, -4 },
{ 11302, 10, -4 },
{ -19113, 10, -4 },
{ 9349, 10, -4 },
{ -6746, 10, -4 },
{ -24391, 10, -4 },
{ -3126, 10, -4 },
{ 1302, 10, -4 },
{ -2468, 10, -3 },
{ -8405, 10, -4 },
{ 1233, 10, -4 },
{ 16302, 10, -4 },
{ -19255, 10, -4 },
{ 18854, 10, -4 },
{ 6694, 10, -4 },
{ -8205, 10, -4 },
{ 20916, 10, -4 },
{ 11793, 10, -4 },
{ -3105, 10, -4 },
{ -598, 10, -4 },
{ -11757, 10, -4 },
{ -9864, 10, -4 },
{ -27683, 10, -4 },
{ 12128, 10, -4 },
{ 5225, 10, -4 },
{ 16051, 10, -4 },
{ 16051, 10, -4 },
{ -24917, 10, -4 },
{ -17958, 10, -4 },
{ 10311, 10, -4 },
{ -12415, 10, -4 },
{ -9838, 10, -4 },
{ -29151, 10, -4 },
{ -2912, 10, -3 },
{ 1541, 10, -4 },
{ 1694, 10, -4 },
{ -2846, 10, -4 },
{ 5449, 10, -4 },
{ -2944, 10, -3 },
{ -29409, 10, -4 },
{ -11454, 10, -4 },
{ 1185, 10, -4 },
{ 7433, 10, -4 },
{ 1281, 10, -4 },
{ 16302, 10, -4 },
{ 22502, 10, -4 },
{ 16302, 10, -4 },
{ -25455, 10, -4 },
{ -30422, 10, -4 },
{ 5547, 10, -4 },
{ 12495, 10, -4 },
{ -12908, 10, -4 },
{ -13, 10, -1 },
{ 1472, 10, -3 },
{ 20043, 10, -4 },
{ 16497, 10, -4 },
{ 16589, 10, -4 },
{ -1958, 10, -4 },
{ -8907, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-up,
wavy,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
9,
10,
11,
15,
21,
24
},
aid2 {
12,
14,
22,
16,
23,
34,
25,
5,
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 { 667, 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 3
},
{
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 '00000371F07A30000400000000000000000000000001800000003C60
C1000000000060C00000001E02000800000F3FE180460200030006000800801000000000000000
0000000108020042101201800007400004000090000198C8F08F8000000000000000D000068000
202001000008000000'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 "2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-
morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]ph
enanthren-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 "2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-
(4-morpholinyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 "2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,
16,17-tetradecahydro-1H-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 "2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-
morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 "2-chloranyl-1-[(2S,3S,5S,10S,13S)-10,13-dimethyl-2-morphol
in-4-yl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclope
nta[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 "2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-
morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]ph
enanthren-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/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29
)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,
1-2H3/t16-,17?,18?,19?,20?,21-,22-,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 "NZFNABGZEQPYBX-NZVKSUHHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "437.2696718"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H40ClNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2C(=O)CCl)CCC4C3(CC(C(C4)O)N5CCOCC5)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@]12CCC3C(C1CCC2C(=O)CCl)CC[C@@H]4[C@@]3(C[C@@H]([C@H](
C4)O)N5CCOCC5)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 "437.2696718"
}
},
count {
heavy-atom 30,
atom-chiral 9,
atom-chiral-def 5,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}