PC-Compounds ::= {
{
id {
id cid 8969
},
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
},
element {
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
13,
45,
19,
26,
19,
9,
11,
16,
15,
21,
44,
7,
8,
10,
27,
11,
12,
28,
9,
29,
30,
15,
31,
13,
19,
32,
33,
34,
14,
35,
36,
14,
37,
38,
39,
17,
18,
40,
41,
18,
20,
42,
43,
21,
22,
23,
24,
46,
25,
47,
25,
48,
49,
50,
51,
52
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 11,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 8,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 19,
bottom 13,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 14,
bottom 10,
below 37,
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
},
conformers {
{
x {
{ 93042, 10, -4 },
{ 75596, 10, -4 },
{ 6286, 10, -3 },
{ 69654, 10, -4 },
{ 45124, 10, -4 },
{ 762, 10, -2 },
{ 8317, 10, -3 },
{ 66028, 10, -4 },
{ 62962, 10, -4 },
{ 79393, 10, -4 },
{ 79875, 10, -4 },
{ 93816, 10, -4 },
{ 89988, 10, -4 },
{ 97248, 10, -4 },
{ 53181, 10, -4 },
{ 66564, 10, -4 },
{ 50091, 10, -4 },
{ 56782, 10, -4 },
{ 72616, 10, -4 },
{ 4015, 10, -3 },
{ 37086, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 6882, 10, -3 },
{ 7044, 10, -3 },
{ 88784, 10, -4 },
{ 59878, 10, -4 },
{ 65748, 10, -4 },
{ 57226, 10, -4 },
{ 73346, 10, -4 },
{ 86005, 10, -4 },
{ 80011, 10, -4 },
{ 99946, 10, -4 },
{ 93953, 10, -4 },
{ 9605, 10, -3 },
{ 101078, 10, -4 },
{ 102708, 10, -4 },
{ 72703, 10, -4 },
{ 6678, 10, -3 },
{ 59105, 10, -4 },
{ 51524, 10, -4 },
{ 45113, 10, -4 },
{ 99101, 10, -4 },
{ 35313, 10, -4 },
{ 25152, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 6426, 10, -3 },
{ 64618, 10, -4 },
{ 73379, 10, -4 }
},
y {
{ -20697, 10, -4 },
{ -25737, 10, -4 },
{ -13999, 10, -4 },
{ 21163, 10, -4 },
{ 9988, 10, -4 },
{ 1532, 10, -4 },
{ 9273, 10, -4 },
{ 3776, 10, -4 },
{ 13731, 10, -4 },
{ -8837, 10, -4 },
{ 19154, 10, -4 },
{ 7181, 10, -4 },
{ -11175, 10, -4 },
{ -3112, 10, -4 },
{ 1581, 10, -3 },
{ 30673, 10, -4 },
{ 25321, 10, -4 },
{ 32752, 10, -4 },
{ -16191, 10, -4 },
{ 25295, 10, -4 },
{ 15838, 10, -4 },
{ 3309, 10, -3 },
{ 13521, 10, -4 },
{ 31007, 10, -4 },
{ 21156, 10, -4 },
{ -3309, 10, -3 },
{ -4718, 10, -4 },
{ 15655, 10, -4 },
{ 2992, 10, -4 },
{ -2417, 10, -4 },
{ 7459, 10, -4 },
{ -7467, 10, -4 },
{ 2008, 10, -3 },
{ 25353, 10, -4 },
{ 8107, 10, -4 },
{ 1338, 10, -3 },
{ -12476, 10, -4 },
{ -7988, 10, -4 },
{ -173, 10, -4 },
{ 31536, 10, -4 },
{ 36869, 10, -4 },
{ 38501, 10, -4 },
{ 36038, 10, -4 },
{ 3788, 10, -4 },
{ -2201, 10, -3 },
{ 38966, 10, -4 },
{ 7601, 10, -4 },
{ 35626, 10, -4 },
{ 19838, 10, -4 },
{ -28888, 10, -4 },
{ -37649, 10, -4 },
{ -37292, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
9,
10,
13,
15,
17,
20,
20,
21,
22,
23,
24
},
aid2 {
15,
21,
27,
28,
31,
19,
1,
17,
20,
21,
22,
23,
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 { 555, 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 "2021.10.14"
},
value ival 4
},
{
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 2
},
{
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 '00000371E07B30000000000000000000000000000001600000003C78
81000000000058B1F000001E00100800000D3CE19E0632C8F3C99600A80324F24C008280202102
200899213864980870F6C0919194600865B000C8C80798D9F39E80000000000200004000060000
340000000000000000'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 "methyl
(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydro
yohimban-19-carboxylate"
},
{
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 "(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,1
9,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester"
},
{
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 "methyl
(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,
14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate"
},
{
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 "methyl
(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydro
yohimban-19-carboxylate"
},
{
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 "methyl
(1S,15R,18S,19R,20S)-18-oxidanyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydr
oyohimban-19-carboxylate"
},
{
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 "(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,1
9,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3
-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,
1H3/t12-,15-,17-,18-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BLGXFZZNTVWLAY-SCYLSFHTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "354.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=C
C=CC=C5N4)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 { 656, 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 "354.19434270"
}
},
count {
heavy-atom 26,
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
}
}
}