PC-Compounds ::= {
{
id {
id cid 5488631
},
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
},
element {
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,
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,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25
},
aid2 {
24,
56,
5,
10,
14,
4,
7,
8,
9,
5,
6,
26,
11,
27,
12,
17,
28,
10,
29,
30,
15,
31,
32,
13,
20,
33,
34,
13,
35,
36,
15,
37,
38,
22,
16,
39,
40,
23,
18,
19,
41,
42,
43,
44,
21,
45,
46,
21,
47,
48,
24,
49,
50,
51,
25,
52,
53,
54,
25,
55
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 8,
bottom 7,
below 9,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 6,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 4,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 17,
bottom 12,
below 28,
parity counterclockwise,
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
},
conformers {
{
x {
{ 25381, 10, -4 },
{ 65124, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 78443, 10, -4 },
{ 58652, 10, -4 },
{ 60522, 10, -4 },
{ 52022, 10, -4 },
{ 57815, 10, -4 },
{ 60682, 10, -4 },
{ 78523, 10, -4 },
{ 52022, 10, -4 },
{ 67203, 10, -4 },
{ 69502, 10, -4 },
{ 59771, 10, -4 },
{ 87045, 10, -4 },
{ 59248, 10, -4 },
{ 49785, 10, -4 },
{ 43083, 10, -4 },
{ 49262, 10, -4 },
{ 43083, 10, -4 },
{ 69464, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 76704, 10, -4 },
{ 73593, 10, -4 },
{ 83842, 10, -4 },
{ 52704, 10, -4 },
{ 64568, 10, -4 },
{ 54431, 10, -4 },
{ 58342, 10, -4 },
{ 55899, 10, -4 },
{ 51751, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 80659, 10, -4 },
{ 84623, 10, -4 },
{ 72951, 10, -4 },
{ 70488, 10, -4 },
{ 65367, 10, -4 },
{ 90206, 10, -4 },
{ 92378, 10, -4 },
{ 83883, 10, -4 },
{ 6544, 10, -3 },
{ 58924, 10, -4 },
{ 43594, 10, -4 },
{ 5011, 10, -3 },
{ 43154, 10, -4 },
{ 48937, 10, -4 },
{ 4307, 10, -3 },
{ 43154, 10, -4 },
{ 64082, 10, -4 },
{ 74821, 10, -4 },
{ 28665, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -8079, 10, -4 },
{ 7071, 10, -4 },
{ -7838, 10, -4 },
{ -2838, 10, -4 },
{ 7162, 10, -4 },
{ -7906, 10, -4 },
{ -4139, 10, -4 },
{ -18253, 10, -4 },
{ -2838, 10, -4 },
{ 3817, 10, -4 },
{ 12162, 10, -4 },
{ -18322, 10, -4 },
{ 7162, 10, -4 },
{ 16853, 10, -4 },
{ -2353, 10, -3 },
{ 23544, 10, -4 },
{ -2807, 10, -4 },
{ 3353, 10, -3 },
{ 23021, 10, -4 },
{ -8185, 10, -4 },
{ 33007, 10, -4 },
{ 12509, 10, -4 },
{ -3353, 10, -3 },
{ -3046, 10, -4 },
{ 737, 10, -3 },
{ 1412, 10, -4 },
{ 14523, 10, -4 },
{ -10954, 10, -4 },
{ -2387, 10, -4 },
{ -2286, 10, -4 },
{ -17098, 10, -4 },
{ -24057, 10, -4 },
{ 9714, 10, -4 },
{ 2528, 10, -4 },
{ 16912, 10, -4 },
{ 16912, 10, -4 },
{ -24143, 10, -4 },
{ -17214, 10, -4 },
{ 1453, 10, -3 },
{ 22111, 10, -4 },
{ 26213, 10, -4 },
{ -814, 10, -3 },
{ 355, 10, -4 },
{ 2527, 10, -4 },
{ 33855, 10, -4 },
{ 39722, 10, -4 },
{ 22696, 10, -4 },
{ 16829, 10, -4 },
{ -14384, 10, -4 },
{ 39199, 10, -4 },
{ 32683, 10, -4 },
{ 18708, 10, -4 },
{ -3661, 10, -3 },
{ -36651, 10, -4 },
{ 10491, 10, -4 },
{ -5, 10, -1 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
5,
6,
9,
9,
13,
20,
22,
24
},
aid2 {
8,
26,
27,
17,
13,
20,
22,
24,
25,
25
}
}
}
}
}
},
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 { 54, 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 2
},
{
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 1
},
{
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 2
},
{
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 '00000371E07A20000000000000000000000000006000000000003C60
C1000000160000F10000001E00000800000F2CC198043206830002008002204200000200002020
000888000E088808262282911384700024C01188980790C0F00FA000010000100000D000068000
240000000000000000'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 "(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methyle
ne-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol"
},
{
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 "(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methyle
ne-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol"
},
{
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 "(1R,9R,10R,11S)-17-(cyclobutyl
methyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol"
},
{
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 "(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methyli
dene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol"
},
{
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 "(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methyli
dene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol"
},
{
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 "(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methyle
ne-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-2
0(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,1
3-14H2,2H3/t16-,21+,22-,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AZJPPZHRNFQRRE-AZIXLERZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "337.240564612"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H31NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "337.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC(=C)CC23C1C(CC4=C2C=C(C=C4)O)N(CC3)CC5CCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1CC(=C)C[C@@]23[C@@H]1[C@@H](CC4=C2C=C(C=C4)O)N(CC3)
CC5CCC5"
},
{
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 { 235, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "337.240564612"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}