PC-Compounds ::= {
{
id {
id cid 222757
},
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,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
8,
48,
21,
22,
22,
5,
8,
9,
14,
6,
10,
29,
7,
13,
30,
11,
15,
31,
12,
32,
11,
33,
34,
12,
35,
36,
37,
38,
39,
40,
16,
41,
42,
43,
44,
45,
17,
18,
17,
46,
47,
19,
20,
49,
21,
50,
21,
51,
23,
24,
25,
26,
52,
27,
53,
28,
54,
28,
55,
56
},
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,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 6,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 15,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 4,
below 32,
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 {
{ 121179, 10, -4 },
{ 54679, 10, -4 },
{ 46077, 10, -4 },
{ 10861, 10, -3 },
{ 10861, 10, -3 },
{ 9995, 10, -3 },
{ 9129, 10, -3 },
{ 118072, 10, -4 },
{ 9995, 10, -3 },
{ 118072, 10, -4 },
{ 9129, 10, -3 },
{ 123908, 10, -4 },
{ 10011, 10, -3 },
{ 10861, 10, -3 },
{ 8219, 10, -3 },
{ 9113, 10, -3 },
{ 82109, 10, -4 },
{ 72921, 10, -4 },
{ 72755, 10, -4 },
{ 63442, 10, -4 },
{ 63359, 10, -4 },
{ 46038, 10, -4 },
{ 37359, 10, -4 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 2, 10, 0 },
{ 10951, 10, -3 },
{ 107344, 10, -4 },
{ 98651, 10, -4 },
{ 124197, 10, -4 },
{ 103935, 10, -4 },
{ 95965, 10, -4 },
{ 115562, 10, -4 },
{ 123446, 10, -4 },
{ 89169, 10, -4 },
{ 85184, 10, -4 },
{ 128517, 10, -4 },
{ 128517, 10, -4 },
{ 102291, 10, -4 },
{ 106202, 10, -4 },
{ 11481, 10, -3 },
{ 10861, 10, -3 },
{ 10241, 10, -3 },
{ 87157, 10, -4 },
{ 9514, 10, -3 },
{ 127246, 10, -4 },
{ 73041, 10, -4 },
{ 72779, 10, -4 },
{ 58109, 10, -4 },
{ 42678, 10, -4 },
{ 28742, 10, -4 },
{ 28617, 10, -4 },
{ 14681, 10, -4 },
{ 14619, 10, -4 }
},
y {
{ 28348, 10, -4 },
{ -14727, 10, -4 },
{ 306, 10, -4 },
{ 15796, 10, -4 },
{ 5796, 10, -4 },
{ 796, 10, -4 },
{ 5796, 10, -4 },
{ 18843, 10, -4 },
{ 20796, 10, -4 },
{ 2749, 10, -4 },
{ 15796, 10, -4 },
{ 10796, 10, -4 },
{ -9619, 10, -4 },
{ 25796, 10, -4 },
{ 728, 10, -4 },
{ -14897, 10, -4 },
{ -9688, 10, -4 },
{ 6368, 10, -4 },
{ -15186, 10, -4 },
{ 1089, 10, -4 },
{ -9761, 10, -4 },
{ -9694, 10, -4 },
{ -14661, 10, -4 },
{ -2466, 10, -3 },
{ -9627, 10, -4 },
{ -29627, 10, -4 },
{ -14594, 10, -4 },
{ -24594, 10, -4 },
{ -2656, 10, -4 },
{ -3397, 10, -4 },
{ 10046, 10, -4 },
{ 19805, 10, -4 },
{ 25546, 10, -4 },
{ 25546, 10, -4 },
{ -292, 10, -3 },
{ -344, 10, -4 },
{ 21622, 10, -4 },
{ 14719, 10, -4 },
{ 6649, 10, -4 },
{ 14943, 10, -4 },
{ -15423, 10, -4 },
{ -8464, 10, -4 },
{ 25796, 10, -4 },
{ 31996, 10, -4 },
{ 25796, 10, -4 },
{ -19656, 10, -4 },
{ -19626, 10, -4 },
{ 29627, 10, -4 },
{ 12567, 10, -4 },
{ -21386, 10, -4 },
{ 4251, 10, -4 },
{ -27781, 10, -4 },
{ -3427, 10, -4 },
{ -35827, 10, -4 },
{ -11473, 10, -4 },
{ -27673, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
8,
15,
15,
17,
18,
19,
20,
23,
23,
24,
25,
26,
27
},
aid2 {
14,
29,
30,
31,
1,
17,
18,
19,
20,
21,
21,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 582, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371E07830000000000000000000000000000001800000003060
C1800000000060C14000001A00000800000F14A09802320E80000600880220D208000208002420
000888010608C80C363284351A827B20A4C01108A98788C8F08FA000010000100000C000060000
20000080000C000000'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 "[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14
,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate"
},
{
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 "benzoic acid
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro
cyclopenta[a]phenanthren-3-yl] 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 "[(8R,9S,13S,14S,17S)-17
-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren
-3-yl] benzoate"
},
{
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 "[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14
,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate"
},
{
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 "[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,1
4,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate"
},
{
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 "benzoic acid
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro
cyclopenta[a]phenanthren-3-yl] 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/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-
3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,
11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UYIFTLBWAOGQBI-BZDYCCQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "376.20384475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H28O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5"
},
{
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@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(
=O)C5=CC=CC=C5"
},
{
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 { 465, 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 "376.20384475"
}
},
count {
heavy-atom 28,
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
}
}
}