PC-Compounds ::= {
{
id {
id cid 6857524
},
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
},
element {
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
}
},
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,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17
},
aid2 {
2,
3,
8,
18,
4,
7,
19,
5,
11,
20,
6,
13,
21,
9,
12,
22,
10,
15,
23,
9,
24,
25,
10,
26,
27,
28,
29,
30,
31,
14,
32,
33,
14,
34,
35,
16,
36,
37,
38,
39,
17,
40,
41,
17,
42,
43,
44,
45
},
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
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 8,
bottom 3,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 4,
bottom 7,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 1,
top 5,
bottom 11,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 13,
bottom 6,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 12,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 15,
bottom 10,
below 23,
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
},
conformers {
{
x {
{ 56591, 10, -4 },
{ 47931, 10, -4 },
{ 65251, 10, -4 },
{ 38831, 10, -4 },
{ 65251, 10, -4 },
{ 38751, 10, -4 },
{ 47931, 10, -4 },
{ 56752, 10, -4 },
{ 56591, 10, -4 },
{ 47771, 10, -4 },
{ 74714, 10, -4 },
{ 74714, 10, -4 },
{ 29562, 10, -4 },
{ 8055, 10, -3 },
{ 29396, 10, -4 },
{ 20084, 10, -4 },
{ 2, 10, 0 },
{ 63985, 10, -4 },
{ 55292, 10, -4 },
{ 66151, 10, -4 },
{ 38995, 10, -4 },
{ 66151, 10, -4 },
{ 38783, 10, -4 },
{ 4581, 10, -3 },
{ 41825, 10, -4 },
{ 58932, 10, -4 },
{ 62843, 10, -4 },
{ 60576, 10, -4 },
{ 52606, 10, -4 },
{ 43798, 10, -4 },
{ 51781, 10, -4 },
{ 72203, 10, -4 },
{ 80087, 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 },
{ 18038, 10, -4 },
{ 13967, 10, -4 },
{ 139, 10, -2 },
{ 17864, 10, -4 }
},
y {
{ -2009, 10, -4 },
{ 2991, 10, -4 },
{ 2991, 10, -4 },
{ -2078, 10, -4 },
{ 12991, 10, -4 },
{ -12494, 10, -4 },
{ 12991, 10, -4 },
{ -12424, 10, -4 },
{ 17991, 10, -4 },
{ -17702, 10, -4 },
{ -56, 10, -4 },
{ 16038, 10, -4 },
{ 3563, 10, -4 },
{ 7991, 10, -4 },
{ -17991, 10, -4 },
{ -1716, 10, -4 },
{ -12566, 10, -4 },
{ -6202, 10, -4 },
{ 7241, 10, -4 },
{ -5461, 10, -4 },
{ 6421, 10, -4 },
{ 21443, 10, -4 },
{ -20994, 10, -4 },
{ 18817, 10, -4 },
{ 11914, 10, -4 },
{ -18228, 10, -4 },
{ -11269, 10, -4 },
{ 2274, 10, -3 },
{ 2274, 10, -3 },
{ -22462, 10, -4 },
{ -22431, 10, -4 },
{ -5726, 10, -4 },
{ -3149, 10, -4 },
{ 1913, 10, -3 },
{ 21707, 10, -4 },
{ 823, 10, -3 },
{ 8384, 10, -4 },
{ 3844, 10, -4 },
{ 12138, 10, -4 },
{ -22751, 10, -4 },
{ -2272, 10, -3 },
{ 4137, 10, -4 },
{ -273, 10, -3 },
{ -11458, 10, -4 },
{ -18386, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
1,
2,
3,
4,
5,
6
},
aid2 {
18,
19,
20,
21,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 282, 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 0
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07800000000000000000000000000000001800000003060
C0000000000060C00000001800000000000D008000000000000000000000000000000000000000
000000000000000000020000000000000000000000010080C00E80000000000000008000040000
200000000008000000'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 "(5S,8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,1
6,17-hexadecahydro-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 "2021.05.07"
},
value sval "(5S,8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,1
6,17-hexadecahydro-1H-cyclopenta[a]phenanthrene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8S,9R,10S,13S,14
R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclope
nta[a]phenanthrene"
},
{
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 "(5S,8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,1
6,17-hexadecahydro-1H-cyclopenta[a]phenanthrene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,1
6,17-hexadecahydro-1H-cyclopenta[a]phenanthrene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,1
6,17-hexadecahydro-1H-cyclopenta[a]phenanthrene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-
11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UACIBCPNAKBWHX-ROIMOXLHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 68, 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 "232.219100893"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H28"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "232.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2C(C1)CCC3C2CCC4C3CCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3CCC4"
},
{
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 { 0, 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 "232.219100893"
}
},
count {
heavy-atom 17,
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
}
}
}