PC-Compounds ::= {
{
id {
id cid 10697702
},
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,
75,
76,
77,
78,
79,
80,
81,
82
},
element {
s,
o,
o,
o,
o,
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,
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,
1,
1,
2,
3,
3,
4,
5,
5,
6,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
6,
7,
8,
37,
22,
27,
67,
29,
33,
34,
32,
25,
30,
31,
12,
13,
16,
38,
12,
15,
21,
26,
22,
39,
14,
18,
40,
17,
20,
28,
19,
24,
41,
19,
42,
43,
23,
29,
44,
23,
45,
46,
47,
48,
22,
49,
50,
25,
51,
52,
53,
54,
27,
55,
56,
27,
57,
58,
59,
60,
61,
62,
63,
64,
32,
33,
65,
66,
34,
68,
69,
70,
71,
35,
36,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
order {
single,
double,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 12,
top 16,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 21,
bottom 15,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 11,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 14,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 17,
bottom 20,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 19,
bottom 24,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 29,
bottom 23,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 9,
top 21,
bottom 27,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 24,
bottom 25,
below 61,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 126335, 10, -4 },
{ 65108, 10, -4 },
{ 37158, 10, -4 },
{ 96979, 10, -4 },
{ 20116, 10, -4 },
{ 116549, 10, -4 },
{ 124272, 10, -4 },
{ 128397, 10, -4 },
{ 37319, 10, -4 },
{ 82429, 10, -4 },
{ 64668, 10, -4 },
{ 73768, 10, -4 },
{ 91089, 10, -4 },
{ 91089, 10, -4 },
{ 64588, 10, -4 },
{ 82589, 10, -4 },
{ 100551, 10, -4 },
{ 100551, 10, -4 },
{ 73609, 10, -4 },
{ 82429, 10, -4 },
{ 554, 10, -2 },
{ 73768, 10, -4 },
{ 106387, 10, -4 },
{ 55234, 10, -4 },
{ 45921, 10, -4 },
{ 64746, 10, -4 },
{ 45838, 10, -4 },
{ 91089, 10, -4 },
{ 103658, 10, -4 },
{ 37435, 10, -4 },
{ 28602, 10, -4 },
{ 113443, 10, -4 },
{ 28833, 10, -4 },
{ 2, 10, 0 },
{ 23934, 10, -4 },
{ 33933, 10, -4 },
{ 13612, 10, -3 },
{ 89822, 10, -4 },
{ 8113, 10, -3 },
{ 91988, 10, -4 },
{ 64621, 10, -4 },
{ 8477, 10, -3 },
{ 88681, 10, -4 },
{ 106676, 10, -4 },
{ 98041, 10, -4 },
{ 105925, 10, -4 },
{ 69636, 10, -4 },
{ 77619, 10, -4 },
{ 86414, 10, -4 },
{ 78443, 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 },
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{ 45826, 10, -4 },
{ 97289, 10, -4 },
{ 91089, 10, -4 },
{ 84889, 10, -4 },
{ 43528, 10, -4 },
{ 39623, 10, -4 },
{ 37134, 10, -4 },
{ 24562, 10, -4 },
{ 32532, 10, -4 },
{ 113648, 10, -4 },
{ 119581, 10, -4 },
{ 13907, 10, -4 },
{ 17812, 10, -4 },
{ 29338, 10, -4 },
{ 20896, 10, -4 },
{ 18529, 10, -4 },
{ 39266, 10, -4 },
{ 37095, 10, -4 },
{ 286, 10, -2 },
{ 137398, 10, -4 },
{ 142186, 10, -4 },
{ 134841, 10, -4 }
},
y {
{ 2656, 10, -3 },
{ 5378, 10, -4 },
{ -30145, 10, -4 },
{ 20374, 10, -4 },
{ 97, 10, -3 },
{ 24498, 10, -4 },
{ 36345, 10, -4 },
{ 16775, 10, -4 },
{ -9229, 10, -4 },
{ -14622, 10, -4 },
{ -1469, 10, -3 },
{ -9622, 10, -4 },
{ -9622, 10, -4 },
{ 378, 10, -4 },
{ -25106, 10, -4 },
{ -25037, 10, -4 },
{ 3425, 10, -4 },
{ -12669, 10, -4 },
{ -30315, 10, -4 },
{ 5378, 10, -4 },
{ -905, 10, -3 },
{ 378, 10, -4 },
{ -4622, 10, -4 },
{ -30604, 10, -4 },
{ -14329, 10, -4 },
{ -4691, 10, -4 },
{ -25179, 10, -4 },
{ 10378, 10, -4 },
{ 12931, 10, -4 },
{ 77, 10, -3 },
{ -14129, 10, -4 },
{ 14993, 10, -4 },
{ 587, 10, -3 },
{ -9029, 10, -4 },
{ 14587, 10, -4 },
{ 14472, 10, -4 },
{ 28622, 10, -4 },
{ -18815, 10, -4 },
{ -5372, 10, -4 },
{ -18074, 10, -4 },
{ -33606, 10, -4 },
{ -30841, 10, -4 },
{ -23882, 10, -4 },
{ 4387, 10, -4 },
{ -18338, 10, -4 },
{ -15762, 10, -4 },
{ -35074, 10, -4 },
{ -35044, 10, -4 },
{ 10128, 10, -4 },
{ 10128, 10, -4 },
{ -4383, 10, -4 },
{ -4229, 10, -4 },
{ -8769, 10, -4 },
{ -475, 10, -4 },
{ -35363, 10, -4 },
{ -35333, 10, -4 },
{ -17377, 10, -4 },
{ -4738, 10, -4 },
{ 1509, 10, -4 },
{ -4643, 10, -4 },
{ -31379, 10, -4 },
{ 10378, 10, -4 },
{ 16578, 10, -4 },
{ 10378, 10, -4 },
{ -377, 10, -4 },
{ 6571, 10, -4 },
{ -36345, 10, -4 },
{ -18832, 10, -4 },
{ -18924, 10, -4 },
{ 8796, 10, -4 },
{ 14119, 10, -4 },
{ -7882, 10, -4 },
{ -1483, 10, -3 },
{ 17625, 10, -4 },
{ 19992, 10, -4 },
{ 1155, 10, -3 },
{ 1131, 10, -3 },
{ 19805, 10, -4 },
{ 17634, 10, -4 },
{ 22556, 10, -4 },
{ 29901, 10, -4 },
{ 34689, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
10,
11,
12,
13,
14,
15,
17,
25,
27
},
aid2 {
38,
26,
39,
40,
28,
41,
29,
9,
3
}
}
}
}
}
},
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 { 104, 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 8
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371F07A38004000000000000000000000000001800000003C60
C1000000000060C00000001E04000800000F7CE180068200030006020800801000720000000000
0000000148000002101200800007400004000090000198CBF0BF8000000000000000D000068000
202001000008000000'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 "[2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpho
lin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tet
radecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] methanesulfonate"
},
{
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 "methanesulfonic acid
[2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethyl-4-morpholinyl)-3-hydroxy
-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopen
ta[a]phenanthren-17-yl]-2-oxoethyl] ester"
},
{
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 "[2-[(2S,3S,5S,8S,9S,10<
I>S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hyd
roxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocycl
openta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate"
},
{
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 "[2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpho
lin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tet
radecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate"
},
{
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 "[2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpho
lin-4-yl)-10,13-dimethyl-3-oxidanyl-11-oxidanylidene-1,2,3,4,5,6,7,8,9,12,14,1
5,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl]
methanesulfonate"
},
{
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 "methanesulfonic acid
[2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholino)-3-hydroxy-11-
keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[
a]phenanthren-17-yl]-2-keto-ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H45NO7S/c1-26(2)16-29(10-11-35-26)21-13-27(3)1
7(12-22(21)30)6-7-18-19-8-9-20(24(32)15-36-37(5,33)34)28(19,4)14-23(31)25(18)2
7/h17-22,25,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22-,25+,27-,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SUCBEQDWLIEMEH-JDOQEMNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "539.29167395"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H45NO7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "539.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CN(CCO1)C2CC3(C(CCC4C3C(=O)CC5(C4CCC5C(=O)COS(=O)(=O)C
)C)CC2O)C)C"
},
{
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@]12C[C@@H]([C@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([
C@H]3CC[C@@H]4C(=O)COS(=O)(=O)C)C)O)N5CCOC(C5)(C)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 { 119, 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 "539.29167395"
}
},
count {
heavy-atom 37,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}