PC-Compounds ::= {
{
id {
id cid 45105765
},
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,
83,
84
},
element {
o,
o,
o,
o,
o,
o,
n,
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,
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,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
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,
41,
41,
41
},
aid2 {
10,
68,
15,
69,
28,
73,
30,
32,
32,
33,
8,
27,
33,
74,
39,
40,
41,
11,
12,
19,
13,
20,
42,
16,
17,
24,
14,
18,
43,
15,
23,
27,
21,
25,
22,
29,
44,
18,
45,
46,
47,
48,
22,
49,
50,
21,
51,
52,
53,
54,
55,
56,
26,
57,
58,
59,
60,
61,
28,
62,
63,
28,
64,
65,
66,
67,
30,
31,
70,
71,
32,
72,
34,
35,
36,
37,
75,
38,
76,
39,
77,
39,
78,
79,
80,
81,
82,
83,
84
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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 42,
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 43,
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 44,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 25,
bottom 26,
below 67,
parity clockwise,
type tetrahedral
},
planar {
left 7,
ltop -1,
lbottom 8,
right 27,
rtop 14,
rbottom 66,
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,
81,
82,
83,
84
},
conformers {
{
x {
{ 84494, 10, -4 },
{ 57916, 10, -4 },
{ 30564, 10, -4 },
{ 97091, 10, -4 },
{ 114697, 10, -4 },
{ 28303, 10, -4 },
{ 47043, 10, -4 },
{ 45383, 10, -4 },
{ 2937, 10, -3 },
{ 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 },
{ 3708, 10, -3 },
{ 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 },
{ 41029, 10, -4 },
{ 4186, 10, -3 },
{ 33132, 10, -4 }
},
y {
{ -29455, 10, -4 },
{ -44939, 10, -4 },
{ -39978, 10, -4 },
{ 19278, 10, -4 },
{ 22035, 10, -4 },
{ -4184, 10, -4 },
{ -1117, 10, -3 },
{ -1308, 10, -4 },
{ 41629, 10, -4 },
{ -19455, 10, -4 },
{ -24455, 10, -4 },
{ -9455, 10, -4 },
{ -19455, 10, -4 },
{ -24523, 10, -4 },
{ -34939, 10, -4 },
{ -6407, 10, -4 },
{ -4455, 10, -4 },
{ -9455, 10, -4 },
{ -22502, 10, -4 },
{ -3487, 10, -3 },
{ -40147, 10, -4 },
{ -14455, 10, -4 },
{ -18882, 10, -4 },
{ 545, 10, -4 },
{ -40437, 10, -4 },
{ -24162, 10, -4 },
{ -14662, 10, -4 },
{ -35012, 10, -4 },
{ 3098, 10, -4 },
{ 11198, 10, -4 },
{ 6171, 10, -4 },
{ 16171, 10, -4 },
{ 2184, 10, -4 },
{ 12045, 10, -4 },
{ 15538, 10, -4 },
{ 18414, 10, -4 },
{ 25399, 10, -4 },
{ 28275, 10, -4 },
{ 31768, 10, -4 },
{ 45121, 10, -4 },
{ 47998, 10, -4 },
{ -28648, 10, -4 },
{ -15205, 10, -4 },
{ -5446, 10, -4 },
{ 295, 10, -4 },
{ 295, 10, -4 },
{ -3629, 10, -4 },
{ -10531, 10, -4 },
{ -28171, 10, -4 },
{ -25594, 10, -4 },
{ -40674, 10, -4 },
{ -33715, 10, -4 },
{ -44907, 10, -4 },
{ -44876, 10, -4 },
{ -18602, 10, -4 },
{ -10308, 10, -4 },
{ -14216, 10, -4 },
{ -14062, 10, -4 },
{ 545, 10, -4 },
{ 6745, 10, -4 },
{ 545, 10, -4 },
{ -45196, 10, -4 },
{ -45165, 10, -4 },
{ -18309, 10, -4 },
{ -25176, 10, -4 },
{ -10714, 10, -4 },
{ -3188, 10, -3 },
{ -32555, 10, -4 },
{ -47998, 10, -4 },
{ 15355, 10, -4 },
{ 7057, 10, -4 },
{ 2518, 10, -4 },
{ -36857, 10, -4 },
{ 264, 10, -3 },
{ 11589, 10, -4 },
{ 16249, 10, -4 },
{ 27564, 10, -4 },
{ 32224, 10, -4 },
{ 50931, 10, -4 },
{ 47287, 10, -4 },
{ 39312, 10, -4 },
{ 43217, 10, -4 },
{ 51946, 10, -4 },
{ 52778, 10, -4 }
},
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,
42,
24,
43,
27,
2,
29,
3,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 112, 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 4
},
{
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 '00000371F07F38000000000000000000000000000001820000003060
C1800000000060C10000001E00180800000F5CE1980632C883620600A80235F358009200002502
001A88012864C8083432C0B59186710865880048E98798E9FC9F8800000000000000D000061000
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 "4-(dimethylamino)-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-cy
clopenta[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 "2021.05.07"
},
value sval "4-(dimethylamino)-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-cy
clopenta[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 "2021.05.07"
},
value sval "4-(dimethylamino)-N-[(E)-[(3R,8R
I>,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]
methylideneamino]benzamide"
},
{
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 "4-(dimethylamino)-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-cy
clopenta[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 "2021.05.07"
},
value sval "4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-13-methyl-3,5,14-tris
(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dod
ecahydro-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 "2021.05.07"
},
value sval "4-(dimethylamino)-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-c
yclopenta[a]phenanthren-10-yl]methyleneamino]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H43N3O6/c1-29-12-9-25-26(32(29,40)15-11-24(29)
21-16-27(37)41-18-21)10-14-31(39)17-23(36)8-13-30(25,31)19-33-34-28(38)20-4-6-
22(7-5-20)35(2)3/h4-7,16,19,23-26,36,39-40H,8-15,17-18H2,1-3H3,(H,34,38)/b33-1
9+/t23-,24?,25+,26-,29?,30?,31?,32?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ASPDGMQLJZMGJM-WZUIVOHASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "565.31518610"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H43N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=NNC(=O)
C6=CC=C(C=C6)N(C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)N(C)C)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 { 132, 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 "565.31518610"
}
},
count {
heavy-atom 41,
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
}
}
}