PC-Compounds ::= {
{
id {
id cid 45105759
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
40,
40,
40
},
aid2 {
10,
67,
15,
68,
28,
72,
30,
32,
32,
33,
39,
40,
9,
27,
33,
73,
11,
12,
19,
13,
20,
41,
16,
17,
24,
14,
18,
42,
15,
23,
27,
21,
25,
22,
29,
43,
18,
44,
45,
46,
47,
22,
48,
49,
21,
50,
51,
52,
53,
54,
55,
26,
56,
57,
58,
59,
60,
28,
61,
62,
28,
63,
64,
65,
66,
30,
31,
69,
70,
32,
71,
34,
35,
36,
37,
74,
38,
75,
39,
76,
39,
77,
78,
79,
80
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 12,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 20,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 16,
bottom 17,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 14,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 23,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 21,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 22,
bottom 29,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 25,
bottom 26,
below 66,
parity clockwise,
type tetrahedral
},
planar {
left 8,
ltop -1,
lbottom 9,
right 27,
rtop 14,
rbottom 65,
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,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 84494, 10, -4 },
{ 57916, 10, -4 },
{ 30564, 10, -4 },
{ 97091, 10, -4 },
{ 114697, 10, -4 },
{ 28303, 10, -4 },
{ 2937, 10, -3 },
{ 47043, 10, -4 },
{ 45383, 10, -4 },
{ 84494, 10, -4 },
{ 75834, 10, -4 },
{ 84494, 10, -4 },
{ 67174, 10, -4 },
{ 58074, 10, -4 },
{ 57994, 10, -4 },
{ 93957, 10, -4 },
{ 75834, 10, -4 },
{ 67174, 10, -4 },
{ 93957, 10, -4 },
{ 75995, 10, -4 },
{ 67014, 10, -4 },
{ 99793, 10, -4 },
{ 48806, 10, -4 },
{ 84494, 10, -4 },
{ 48639, 10, -4 },
{ 39327, 10, -4 },
{ 56413, 10, -4 },
{ 39243, 10, -4 },
{ 97063, 10, -4 },
{ 91199, 10, -4 },
{ 106579, 10, -4 },
{ 106596, 10, -4 },
{ 36012, 10, -4 },
{ 34352, 10, -4 },
{ 24982, 10, -4 },
{ 42062, 10, -4 },
{ 23321, 10, -4 },
{ 40401, 10, -4 },
{ 31031, 10, -4 },
{ 2, 10, 0 },
{ 83228, 10, -4 },
{ 74535, 10, -4 },
{ 100082, 10, -4 },
{ 7982, 10, -3 },
{ 71849, 10, -4 },
{ 65053, 10, -4 },
{ 61068, 10, -4 },
{ 91446, 10, -4 },
{ 9933, 10, -3 },
{ 78175, 10, -4 },
{ 82086, 10, -4 },
{ 63041, 10, -4 },
{ 71024, 10, -4 },
{ 104401, 10, -4 },
{ 104401, 10, -4 },
{ 52888, 10, -4 },
{ 44906, 10, -4 },
{ 90694, 10, -4 },
{ 84494, 10, -4 },
{ 78294, 10, -4 },
{ 44666, 10, -4 },
{ 52649, 10, -4 },
{ 37281, 10, -4 },
{ 3321, 10, -3 },
{ 61194, 10, -4 },
{ 33892, 10, -4 },
{ 89864, 10, -4 },
{ 52523, 10, -4 },
{ 86599, 10, -4 },
{ 86585, 10, -4 },
{ 111589, 10, -4 },
{ 25206, 10, -4 },
{ 50163, 10, -4 },
{ 20202, 10, -4 },
{ 47871, 10, -4 },
{ 17511, 10, -4 },
{ 45181, 10, -4 },
{ 22165, 10, -4 },
{ 1419, 10, -3 },
{ 17835, 10, -4 }
},
y {
{ -28017, 10, -4 },
{ -43501, 10, -4 },
{ -3854, 10, -3 },
{ 20716, 10, -4 },
{ 23473, 10, -4 },
{ -2746, 10, -4 },
{ 43067, 10, -4 },
{ -9732, 10, -4 },
{ 13, 10, -3 },
{ -18017, 10, -4 },
{ -23017, 10, -4 },
{ -8017, 10, -4 },
{ -18017, 10, -4 },
{ -23085, 10, -4 },
{ -33501, 10, -4 },
{ -4969, 10, -4 },
{ -3017, 10, -4 },
{ -8017, 10, -4 },
{ -21064, 10, -4 },
{ -33432, 10, -4 },
{ -38709, 10, -4 },
{ -13017, 10, -4 },
{ -17444, 10, -4 },
{ 1983, 10, -4 },
{ -38998, 10, -4 },
{ -22724, 10, -4 },
{ -13224, 10, -4 },
{ -33574, 10, -4 },
{ 4536, 10, -4 },
{ 12636, 10, -4 },
{ 7609, 10, -4 },
{ 1761, 10, -3 },
{ 3622, 10, -4 },
{ 13483, 10, -4 },
{ 16976, 10, -4 },
{ 19852, 10, -4 },
{ 26837, 10, -4 },
{ 29713, 10, -4 },
{ 33206, 10, -4 },
{ 46559, 10, -4 },
{ -2721, 10, -3 },
{ -13767, 10, -4 },
{ -4007, 10, -4 },
{ 1733, 10, -4 },
{ 1733, 10, -4 },
{ -2191, 10, -4 },
{ -9093, 10, -4 },
{ -26733, 10, -4 },
{ -24156, 10, -4 },
{ -39236, 10, -4 },
{ -32277, 10, -4 },
{ -43469, 10, -4 },
{ -43438, 10, -4 },
{ -17164, 10, -4 },
{ -8869, 10, -4 },
{ -12778, 10, -4 },
{ -12624, 10, -4 },
{ 1983, 10, -4 },
{ 8183, 10, -4 },
{ 1983, 10, -4 },
{ -43758, 10, -4 },
{ -43727, 10, -4 },
{ -16871, 10, -4 },
{ -23738, 10, -4 },
{ -9275, 10, -4 },
{ -30442, 10, -4 },
{ -31117, 10, -4 },
{ -46559, 10, -4 },
{ 16793, 10, -4 },
{ 8495, 10, -4 },
{ 3957, 10, -4 },
{ -35419, 10, -4 },
{ 4078, 10, -4 },
{ 13027, 10, -4 },
{ 17687, 10, -4 },
{ 29003, 10, -4 },
{ 33662, 10, -4 },
{ 52369, 10, -4 },
{ 48725, 10, -4 },
{ 4075, 10, -3 }
},
style {
annotation {
wavy,
wedge-up,
wavy,
wedge-down,
wavy,
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
28,
34,
34,
35,
36,
37,
38
},
aid2 {
1,
41,
24,
42,
27,
2,
29,
3,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 109, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 4
},
{
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 '00000371F07B38000000000000000000000000000001820000003060
C1800000000060C10000001E00180800000F54E19806320E80620600A80231F318009208002420
001A8801260CC80C363284B51B82712065C81108A98798FCFCCFA000000000000000C000061000
30000180000C000000'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 "4-methoxy-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-1
7-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta
[a]phenanthren-10-yl]methyleneamino]benzamide"
},
{
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 "4-methoxy-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-1
7-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta
[a]phenanthren-10-yl]methylideneamino]benzamide"
},
{
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 "4-methoxy-N-[(E)-[(3R,8R,9S
)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,
9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylid
eneamino]benzamide"
},
{
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 "4-methoxy-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-1
7-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta
[a]phenanthren-10-yl]methylideneamino]benzamide"
},
{
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 "4-methoxy-N-[(E)-[(3R,8R,9S)-13-methyl-3,5,14-tris(oxidany
l)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro
-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide"
},
{
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 "4-methoxy-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-17-(5-keto-
2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopent
a[a]phenanthren-10-yl]methyleneamino]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H40N2O7/c1-28-11-8-24-25(31(28,38)14-10-23(28)
20-15-26(35)40-17-20)9-13-30(37)16-21(34)7-12-29(24,30)18-32-33-27(36)19-3-5-2
2(39-2)6-4-19/h3-6,15,18,21,23-25,34,37-38H,7-14,16-17H2,1-2H3,(H,33,36)/b32-1
8+/t21-,23?,24+,25-,28?,29?,30?,31?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "URYMLBRCBBBXTC-ISALTIBRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "552.28355162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H40N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "552.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=NNC(=O)
C6=CC=C(C=C6)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CC[C@H]3[C@H](C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CC[C@H](C5
)O)/C=N/NC(=O)C6=CC=C(C=C6)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 138, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "552.28355162"
}
},
count {
heavy-atom 40,
atom-chiral 8,
atom-chiral-def 3,
atom-chiral-undef 5,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}