PC-Compounds ::= {
{
id {
id cid 49800048
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
7,
49,
25,
29,
31,
32,
5,
7,
8,
14,
6,
9,
33,
12,
13,
34,
10,
19,
11,
35,
36,
10,
37,
38,
40,
41,
12,
17,
39,
15,
16,
42,
43,
44,
45,
46,
18,
20,
18,
47,
48,
23,
24,
21,
26,
22,
50,
51,
25,
52,
25,
53,
54,
27,
55,
28,
56,
30,
29,
57,
29,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 7,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 6,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 12,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 10,
bottom 4,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 12,
bottom 17,
below 39,
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
},
conformers {
{
x {
{ 8701, 10, -3 },
{ 26691, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 90084, 10, -4 },
{ 71962, 10, -4 },
{ 90084, 10, -4 },
{ 9592, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 72122, 10, -4 },
{ 80622, 10, -4 },
{ 54201, 10, -4 },
{ 63142, 10, -4 },
{ 54641, 10, -4 },
{ 54121, 10, -4 },
{ 98184, 10, -4 },
{ 44933, 10, -4 },
{ 44767, 10, -4 },
{ 35454, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3537, 10, -3 },
{ 106285, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 114385, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 81521, 10, -4 },
{ 79355, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 87574, 10, -4 },
{ 95458, 10, -4 },
{ 63301, 10, -4 },
{ 100529, 10, -4 },
{ 100529, 10, -4 },
{ 74302, 10, -4 },
{ 78214, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 59169, 10, -4 },
{ 67151, 10, -4 },
{ 91167, 10, -4 },
{ 49015, 10, -4 },
{ 41034, 10, -4 },
{ 44791, 10, -4 },
{ 33408, 10, -4 },
{ 29338, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 118021, 10, -4 },
{ 119407, 10, -4 },
{ 110749, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 13054, 10, -4 },
{ -30032, 10, -4 },
{ 20491, 10, -4 },
{ 491, 10, -4 },
{ -9509, 10, -4 },
{ -14509, 10, -4 },
{ 3538, 10, -4 },
{ 5491, 10, -4 },
{ -12556, 10, -4 },
{ -4509, 10, -4 },
{ 491, 10, -4 },
{ -9509, 10, -4 },
{ -24924, 10, -4 },
{ 10491, 10, -4 },
{ -14578, 10, -4 },
{ -30202, 10, -4 },
{ 5491, 10, -4 },
{ -24994, 10, -4 },
{ 9402, 10, -4 },
{ -8937, 10, -4 },
{ -30491, 10, -4 },
{ -14216, 10, -4 },
{ 491, 10, -4 },
{ 15491, 10, -4 },
{ -25066, 10, -4 },
{ 15266, 10, -4 },
{ 5491, 10, -4 },
{ 20491, 10, -4 },
{ 15491, 10, -4 },
{ 2113, 10, -3 },
{ 30491, 10, -4 },
{ 15491, 10, -4 },
{ -17961, 10, -4 },
{ -18702, 10, -4 },
{ 1024, 10, -3 },
{ 1024, 10, -3 },
{ -18226, 10, -4 },
{ -15649, 10, -4 },
{ 6691, 10, -4 },
{ -8656, 10, -4 },
{ -362, 10, -4 },
{ -30728, 10, -4 },
{ -23769, 10, -4 },
{ 10491, 10, -4 },
{ 16691, 10, -4 },
{ 10491, 10, -4 },
{ -34962, 10, -4 },
{ -34931, 10, -4 },
{ 17654, 10, -4 },
{ -427, 10, -3 },
{ -4116, 10, -4 },
{ -36691, 10, -4 },
{ -8363, 10, -4 },
{ -1523, 10, -3 },
{ -5709, 10, -4 },
{ 18591, 10, -4 },
{ 2391, 10, -4 },
{ 26691, 10, -4 },
{ 16107, 10, -4 },
{ 24765, 10, -4 },
{ 26152, 10, -4 },
{ 30491, 10, -4 },
{ 36691, 10, -4 },
{ 30491, 10, -4 },
{ 2086, 10, -3 },
{ 12391, 10, -4 },
{ 10122, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
11,
17,
17,
23,
24,
27,
28
},
aid2 {
14,
33,
34,
1,
17,
23,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 { 921, 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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371F07A30000000000000000000000000000001800000003060
81000000000060810000001E00000800000F4C81980432C083000200C812A45240088200002102
000888010864C8082032C0919184600864800048C90798C8F08F88000000000000009000040000
20000180000C000000'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 "(8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydro
xy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phe
nanthren-3-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 "(8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydro
xy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phe
nanthren-3-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 "(8S,11R,13R,14S,17S)-11
-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12
,14,15,16-decahydrocyclopenta[a]phenanthren-3-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 "(8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydro
xy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phe
nanthren-3-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 "(8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methy
l-17-oxidanyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]ph
enanthren-3-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 "(8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydro
xy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phe
nanthren-3-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/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22
(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,2
4-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28+,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VKHAHZOOUSRJNA-NVVJBRLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "429.266779359"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H35NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)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 "CC#C[C@@]1(CC[C@@H]2[C@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]
23)C5=CC=C(C=C5)N(C)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 { 405, 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 "429.266779359"
}
},
count {
heavy-atom 32,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}