PC-Compounds ::= {
{
id {
id cid 6675
},
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
s,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35
},
aid2 {
6,
7,
8,
35,
16,
65,
20,
68,
29,
72,
33,
80,
33,
34,
75,
11,
15,
16,
24,
12,
19,
36,
13,
20,
37,
14,
17,
38,
18,
23,
27,
21,
25,
39,
17,
40,
41,
42,
22,
26,
43,
21,
44,
45,
22,
46,
47,
48,
49,
50,
28,
51,
52,
53,
54,
55,
30,
31,
56,
29,
57,
58,
59,
60,
61,
29,
62,
63,
64,
32,
66,
67,
69,
70,
71,
33,
73,
74,
35,
76,
77,
78,
79
},
order {
single,
double,
double,
single,
single,
single,
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,
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 10,
above 11,
top 15,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 19,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 20,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 17,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 23,
bottom 18,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 25,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 10,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 26,
bottom 22,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 12,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 30,
bottom 31,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 26,
bottom 28,
below 64,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 140317, 10, -4 },
{ 70628, 10, -4 },
{ 79506, 10, -4 },
{ 25357, 10, -4 },
{ 121212, 10, -4 },
{ 150102, 10, -4 },
{ 138255, 10, -4 },
{ 142379, 10, -4 },
{ 11764, 10, -3 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 52868, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 52787, 10, -4 },
{ 8875, 10, -3 },
{ 70789, 10, -4 },
{ 94586, 10, -4 },
{ 61808, 10, -4 },
{ 43599, 10, -4 },
{ 79288, 10, -4 },
{ 91857, 10, -4 },
{ 43433, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 101642, 10, -4 },
{ 85179, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 127425, 10, -4 },
{ 130532, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 97148, 10, -4 },
{ 65259, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 5282, 10, -3 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 76116, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 93783, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 65259, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 79578, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 2, 10, 0 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 1135, 10, -2 },
{ 127631, 10, -4 },
{ 133564, 10, -4 },
{ 130326, 10, -4 },
{ 124394, 10, -4 },
{ 152028, 10, -4 }
},
y {
{ 38023, 10, -4 },
{ 3706, 10, -4 },
{ -41608, 10, -4 },
{ -41817, 10, -4 },
{ 7445, 10, -4 },
{ 40085, 10, -4 },
{ 47808, 10, -4 },
{ 28238, 10, -4 },
{ 24393, 10, -4 },
{ -11294, 10, -4 },
{ -21294, 10, -4 },
{ -26294, 10, -4 },
{ -21294, 10, -4 },
{ -26362, 10, -4 },
{ -8247, 10, -4 },
{ -6294, 10, -4 },
{ -11294, 10, -4 },
{ -36778, 10, -4 },
{ -24341, 10, -4 },
{ -36709, 10, -4 },
{ -16294, 10, -4 },
{ -41986, 10, -4 },
{ -20722, 10, -4 },
{ -1294, 10, -4 },
{ 1259, 10, -4 },
{ -42276, 10, -4 },
{ -16363, 10, -4 },
{ -26001, 10, -4 },
{ -36851, 10, -4 },
{ 3321, 10, -4 },
{ 8702, 10, -4 },
{ 12826, 10, -4 },
{ 14888, 10, -4 },
{ 26456, 10, -4 },
{ 35961, 10, -4 },
{ -29746, 10, -4 },
{ -30487, 10, -4 },
{ -17044, 10, -4 },
{ -6928, 10, -4 },
{ -3194, 10, -4 },
{ -5468, 10, -4 },
{ -1237, 10, -3 },
{ -45278, 10, -4 },
{ -3001, 10, -3 },
{ -27434, 10, -4 },
{ -33537, 10, -4 },
{ -20441, 10, -4 },
{ -12147, 10, -4 },
{ -46746, 10, -4 },
{ -46715, 10, -4 },
{ -16055, 10, -4 },
{ -15901, 10, -4 },
{ -1294, 10, -4 },
{ 4906, 10, -4 },
{ -1294, 10, -4 },
{ 7152, 10, -4 },
{ -47035, 10, -4 },
{ -47004, 10, -4 },
{ -1641, 10, -3 },
{ -10163, 10, -4 },
{ -16315, 10, -4 },
{ -20148, 10, -4 },
{ -27015, 10, -4 },
{ -43051, 10, -4 },
{ 6806, 10, -4 },
{ -2876, 10, -4 },
{ 2447, 10, -4 },
{ -47808, 10, -4 },
{ 12842, 10, -4 },
{ 13316, 10, -4 },
{ 4561, 10, -4 },
{ -38696, 10, -4 },
{ 19023, 10, -4 },
{ 137, 10, -2 },
{ 29008, 10, -4 },
{ 20259, 10, -4 },
{ 25582, 10, -4 },
{ 42157, 10, -4 },
{ 36834, 10, -4 },
{ 45978, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
18,
20,
25,
29
},
aid2 {
24,
36,
37,
38,
27,
39,
2,
43,
3,
31,
4
}
}
}
}
}
},
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 { 891, 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 7
},
{
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 5
},
{
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 7
},
{
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 '00000371F07A38004000000000000000000000000001800000003060
C0000000000060C00000001E04100800000F14E5C006820002C002820800011010704000000000
0000008108000000101200800004400004160080000198E8F48F8000000000000000C000060000
300001000008000000'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 "2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tr
ihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid"
},
{
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 "2-[[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7
,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro
-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid"
},
{
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 "2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tri
hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H<
/I>-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid"
},
{
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 "2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tr
ihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid"
},
{
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 "2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dim
ethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1
H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid"
},
{
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 "2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tr
ihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)1
8-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,
24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,
24+,25+,26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WBWWGRHZICKQGZ-HZAMXZRMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "515.29167395"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H45NO7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "515.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C
)O)O)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@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[
C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)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 { 153, 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 "515.29167395"
}
},
count {
heavy-atom 35,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}