PC-Compounds ::= {
{
id {
id cid 94144
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19
},
aid2 {
2,
4,
7,
20,
3,
9,
21,
5,
10,
22,
6,
13,
16,
8,
12,
17,
11,
15,
23,
8,
24,
25,
26,
27,
11,
28,
29,
14,
30,
31,
32,
33,
14,
34,
35,
18,
36,
37,
38,
39,
19,
40,
41,
42,
43,
44,
45,
46,
47,
19,
48,
49,
50,
51
},
order {
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
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 4,
bottom 7,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 9,
bottom 3,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 5,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 1,
top 13,
bottom 6,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 12,
bottom 8,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 11,
bottom 15,
below 23,
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
},
conformers {
{
x {
{ 47931, 10, -4 },
{ 56591, 10, -4 },
{ 65251, 10, -4 },
{ 38831, 10, -4 },
{ 65251, 10, -4 },
{ 38751, 10, -4 },
{ 47931, 10, -4 },
{ 56591, 10, -4 },
{ 56752, 10, -4 },
{ 74714, 10, -4 },
{ 47771, 10, -4 },
{ 74714, 10, -4 },
{ 29562, 10, -4 },
{ 8055, 10, -3 },
{ 29396, 10, -4 },
{ 38908, 10, -4 },
{ 65251, 10, -4 },
{ 20084, 10, -4 },
{ 2, 10, 0 },
{ 55292, 10, -4 },
{ 63985, 10, -4 },
{ 66151, 10, -4 },
{ 38783, 10, -4 },
{ 4581, 10, -3 },
{ 41825, 10, -4 },
{ 60576, 10, -4 },
{ 52606, 10, -4 },
{ 58932, 10, -4 },
{ 62843, 10, -4 },
{ 72203, 10, -4 },
{ 80087, 10, -4 },
{ 43798, 10, -4 },
{ 51781, 10, -4 },
{ 80087, 10, -4 },
{ 72203, 10, -4 },
{ 33645, 10, -4 },
{ 25663, 10, -4 },
{ 85158, 10, -4 },
{ 85158, 10, -4 },
{ 25423, 10, -4 },
{ 33406, 10, -4 },
{ 45108, 10, -4 },
{ 38956, 10, -4 },
{ 32708, 10, -4 },
{ 71451, 10, -4 },
{ 65251, 10, -4 },
{ 59051, 10, -4 },
{ 18038, 10, -4 },
{ 13967, 10, -4 },
{ 139, 10, -2 },
{ 17864, 10, -4 }
},
y {
{ 491, 10, -4 },
{ -4509, 10, -4 },
{ 491, 10, -4 },
{ -4578, 10, -4 },
{ 10491, 10, -4 },
{ -14994, 10, -4 },
{ 10491, 10, -4 },
{ 15491, 10, -4 },
{ -14924, 10, -4 },
{ -2556, 10, -4 },
{ -20202, 10, -4 },
{ 13538, 10, -4 },
{ 1063, 10, -4 },
{ 5491, 10, -4 },
{ -20491, 10, -4 },
{ 5422, 10, -4 },
{ 20491, 10, -4 },
{ -4216, 10, -4 },
{ -15066, 10, -4 },
{ 4741, 10, -4 },
{ -8702, 10, -4 },
{ -7961, 10, -4 },
{ -23494, 10, -4 },
{ 16317, 10, -4 },
{ 9414, 10, -4 },
{ 2024, 10, -3 },
{ 2024, 10, -3 },
{ -20728, 10, -4 },
{ -13769, 10, -4 },
{ -8226, 10, -4 },
{ -5649, 10, -4 },
{ -24962, 10, -4 },
{ -24931, 10, -4 },
{ 1663, 10, -3 },
{ 19207, 10, -4 },
{ 573, 10, -3 },
{ 5884, 10, -4 },
{ 1344, 10, -4 },
{ 9638, 10, -4 },
{ -25251, 10, -4 },
{ -2522, 10, -3 },
{ 5374, 10, -4 },
{ 11622, 10, -4 },
{ 547, 10, -3 },
{ 20491, 10, -4 },
{ 26691, 10, -4 },
{ 20491, 10, -4 },
{ 1637, 10, -4 },
{ -523, 10, -3 },
{ -13958, 10, -4 },
{ -20886, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
1,
2,
3,
4,
5,
6
},
aid2 {
20,
21,
22,
16,
17,
23
}
}
}
}
}
},
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 { 359, 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 0
},
{
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 0
},
{
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 0
},
{
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 '00000371F07800000000000000000000000000000001800000003060
C0000000000060C00000001800000000000F008000000200000000000000000000000000000000
000000000000000000020000000000000000000000010080C00F80000000000000008000040000
200000000008000000'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 "(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,1
2,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,1
2,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5R,8S,9S,10S,13S,14
S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,1
2,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,1
2,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,1
2,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(1
4,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QZLYKIGBANMMBK-UGCZWRCOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 76, 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 "260.250401021"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H32"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "260.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCCC1C3CCC4CCCCC4(C3CC2)C"
},
{
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@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C"
},
{
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 { 0, 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 "260.250401021"
}
},
count {
heavy-atom 19,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}