PC-Compounds ::= {
{
id {
id cid 16396279
},
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,
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,
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,
3,
4,
4,
5,
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,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
7,
60,
13,
62,
23,
29,
26,
64,
29,
25,
30,
8,
9,
16,
12,
14,
21,
10,
17,
34,
11,
15,
35,
13,
20,
25,
18,
23,
36,
19,
22,
15,
37,
38,
39,
40,
18,
41,
42,
19,
43,
44,
45,
46,
47,
48,
24,
49,
50,
51,
52,
53,
26,
54,
55,
27,
56,
26,
57,
58,
59,
61,
28,
63,
29,
65,
31,
66,
67,
32,
68,
69,
33,
70,
71,
72,
73,
74
},
order {
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 9,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 17,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 20,
bottom 13,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 18,
bottom 23,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 19,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 12,
bottom 27,
below 56,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 22,
bottom 24,
below 61,
parity any,
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
},
conformers {
{
x {
{ 85967, 10, -4 },
{ 59389, 10, -4 },
{ 108051, 10, -4 },
{ 32036, 10, -4 },
{ 116169, 10, -4 },
{ 46364, 10, -4 },
{ 85967, 10, -4 },
{ 85967, 10, -4 },
{ 77306, 10, -4 },
{ 68646, 10, -4 },
{ 59546, 10, -4 },
{ 95429, 10, -4 },
{ 59466, 10, -4 },
{ 77306, 10, -4 },
{ 68646, 10, -4 },
{ 95429, 10, -4 },
{ 77467, 10, -4 },
{ 101265, 10, -4 },
{ 68487, 10, -4 },
{ 50278, 10, -4 },
{ 85967, 10, -4 },
{ 50112, 10, -4 },
{ 98536, 10, -4 },
{ 40799, 10, -4 },
{ 56198, 10, -4 },
{ 40715, 10, -4 },
{ 92672, 10, -4 },
{ 98564, 10, -4 },
{ 108069, 10, -4 },
{ 43017, 10, -4 },
{ 33182, 10, -4 },
{ 29834, 10, -4 },
{ 2, 10, 0 },
{ 827, 10, -2 },
{ 76007, 10, -4 },
{ 103826, 10, -4 },
{ 81292, 10, -4 },
{ 73321, 10, -4 },
{ 66526, 10, -4 },
{ 6254, 10, -3 },
{ 92919, 10, -4 },
{ 100803, 10, -4 },
{ 79647, 10, -4 },
{ 83558, 10, -4 },
{ 105874, 10, -4 },
{ 105874, 10, -4 },
{ 64514, 10, -4 },
{ 72496, 10, -4 },
{ 5436, 10, -3 },
{ 46379, 10, -4 },
{ 92167, 10, -4 },
{ 85967, 10, -4 },
{ 79767, 10, -4 },
{ 46139, 10, -4 },
{ 54121, 10, -4 },
{ 102912, 10, -4 },
{ 38754, 10, -4 },
{ 34682, 10, -4 },
{ 6022, 10, -3 },
{ 91336, 10, -4 },
{ 35364, 10, -4 },
{ 53996, 10, -4 },
{ 86472, 10, -4 },
{ 26678, 10, -4 },
{ 96658, 10, -4 },
{ 4913, 10, -3 },
{ 43064, 10, -4 },
{ 27068, 10, -4 },
{ 33134, 10, -4 },
{ 35948, 10, -4 },
{ 29882, 10, -4 },
{ 21124, 10, -4 },
{ 13903, 10, -4 },
{ 18876, 10, -4 }
},
y {
{ -16474, 10, -4 },
{ -31958, 10, -4 },
{ 19152, 10, -4 },
{ -26997, 10, -4 },
{ 35016, 10, -4 },
{ -307, 10, -4 },
{ -6474, 10, -4 },
{ 3526, 10, -4 },
{ -11474, 10, -4 },
{ -6474, 10, -4 },
{ -11542, 10, -4 },
{ 6574, 10, -4 },
{ -21958, 10, -4 },
{ 8526, 10, -4 },
{ 3526, 10, -4 },
{ -9521, 10, -4 },
{ -21889, 10, -4 },
{ -1474, 10, -4 },
{ -27166, 10, -4 },
{ -5901, 10, -4 },
{ 13526, 10, -4 },
{ -27455, 10, -4 },
{ 16079, 10, -4 },
{ -11181, 10, -4 },
{ -2119, 10, -4 },
{ -2203, 10, -3 },
{ 24179, 10, -4 },
{ 32259, 10, -4 },
{ 29152, 10, -4 },
{ 9116, 10, -4 },
{ 10929, 10, -4 },
{ 20352, 10, -4 },
{ 22164, 10, -4 },
{ -14532, 10, -4 },
{ -2224, 10, -4 },
{ 7892, 10, -4 },
{ 13276, 10, -4 },
{ 13276, 10, -4 },
{ 9352, 10, -4 },
{ 245, 10, -3 },
{ -1519, 10, -3 },
{ -12613, 10, -4 },
{ -27693, 10, -4 },
{ -20734, 10, -4 },
{ -5621, 10, -4 },
{ 2674, 10, -4 },
{ -31926, 10, -4 },
{ -31895, 10, -4 },
{ -1235, 10, -4 },
{ -1081, 10, -4 },
{ 13526, 10, -4 },
{ 19726, 10, -4 },
{ 13526, 10, -4 },
{ -32215, 10, -4 },
{ -32184, 10, -4 },
{ 11687, 10, -4 },
{ -5328, 10, -4 },
{ -12195, 10, -4 },
{ 2599, 10, -4 },
{ -19574, 10, -4 },
{ -18899, 10, -4 },
{ -35016, 10, -4 },
{ 2419, 10, -3 },
{ -23876, 10, -4 },
{ 38159, 10, -4 },
{ 10146, 10, -4 },
{ 15316, 10, -4 },
{ 9899, 10, -4 },
{ 4729, 10, -4 },
{ 21381, 10, -4 },
{ 26551, 10, -4 },
{ 28261, 10, -4 },
{ 23288, 10, -4 },
{ 16067, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-up,
wavy,
wavy,
wavy
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
23,
26
},
aid2 {
1,
21,
17,
35,
25,
36,
2,
27,
4
}
}
}
}
}
},
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 { 842, 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 "2021.05.07"
},
value ival 6
},
{
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 3
},
{
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 '00000371F07A38000000000000000000000000000001820000003060
C0000000000060C00000001E00000800000F54E18006020802000600A80030F30C000000002000
0008080020004800140200A100025000058000082183C0E0FC0F8000000000000000C000061000
30000180000C000000'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-[(9S,10R,13R,17R)-10-(butyliminomethyl)-3,5,14-trihydrox
y-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-17-yl]-2H-furan-5-one"
},
{
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 "2-[(9S,10R,13R,17R)-10-(butyliminomethyl)-3,5,14-trihydrox
y-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-17-yl]-2H-furan-5-one"
},
{
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-[(9S,10R,13R,17R)-10-(butyli
minomethyl)-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahyd
ro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
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-[(9S,10R,13R,17R)-10-(butyliminomethyl)-3,5,14-trihydrox
y-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-17-yl]-2H-furan-5-one"
},
{
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-[(9S,10R,13R,17R)-10-(butyliminomethyl)-13-methyl-3,5,14
-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phena
nthren-17-yl]-2H-furan-5-one"
},
{
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 "2-[(9S,10R,13R,17R)-10-(butyliminomethyl)-3,5,14-trihydrox
y-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr
en-17-yl]-2H-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H41NO5/c1-3-4-15-28-17-25-12-7-18(29)16-26(25,
31)13-9-20-19(25)8-11-24(2)21(10-14-27(20,24)32)22-5-6-23(30)33-22/h5-6,17-22,
29,31-32H,3-4,7-16H2,1-2H3/t18?,19-,20?,21-,22?,24+,25-,26?,27?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GUUQBVHAKHDDDB-DLWSONRCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "459.29847341"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H41NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN=CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5C=CC(=O)O5)O)C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN=C[C@]12CCC(CC1(CCC3[C@@H]2CC[C@]4(C3(CC[C@H]4C5C=CC(
=O)O5)O)C)O)O"
},
{
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 { 994, 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 "459.29847341"
}
},
count {
heavy-atom 33,
atom-chiral 9,
atom-chiral-def 4,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}