PC-Compounds ::= {
{
id {
id cid 18397788
},
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,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100
},
element {
s,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 6,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42
},
aid2 {
6,
7,
8,
42,
17,
72,
21,
75,
30,
81,
34,
34,
35,
82,
37,
38,
39,
40,
12,
16,
17,
25,
13,
20,
43,
14,
21,
44,
15,
18,
45,
19,
24,
28,
22,
26,
46,
18,
47,
48,
49,
23,
27,
50,
22,
51,
52,
23,
53,
54,
55,
56,
57,
29,
58,
59,
60,
61,
62,
31,
32,
63,
30,
64,
65,
66,
67,
68,
30,
69,
70,
71,
33,
73,
74,
76,
77,
78,
34,
79,
80,
36,
83,
84,
37,
85,
86,
87,
88,
41,
89,
90,
91,
92,
93,
94,
95,
96,
42,
97,
98,
99,
100
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 16,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 20,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 21,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 18,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 24,
bottom 19,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 26,
bottom 22,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 18,
bottom 11,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 23,
bottom 27,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 13,
bottom 23,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 16,
top 31,
bottom 32,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 27,
bottom 29,
below 71,
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,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100
},
conformers {
{
x {
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{ 25357, 10, -4 },
{ 121212, 10, -4 },
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{ 153284, 10, -4 }
},
y {
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{ -17614, 10, -4 },
{ -9168, 10, -4 },
{ -63355, 10, -4 },
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{ 22208, 10, -4 },
{ 26176, 10, -4 },
{ 33995, 10, -4 },
{ 40208, 10, -4 },
{ 36241, 10, -4 },
{ 28422, 10, -4 },
{ 36579, 10, -4 },
{ 41902, 10, -4 },
{ 58477, 10, -4 },
{ 53154, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-down,
wavy,
wavy,
wedge-down,
wedge-down
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
19,
21,
26,
30
},
aid2 {
25,
20,
21,
18,
28,
46,
2,
27,
3,
32,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 103, 10, 1 }
},
{
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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 11
},
{
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 '00000371F07F38004000000000000000000000000001800000003060
C0000000000060C00000001E04100800000F14E5C006820003C002020800011010704000000000
0000008108000000101200C00004400004160080000198E8F48F8000000000000000C000060000
300001000008000000'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 "3-[dimethyl-[3-[[(4R)-4-[(3R,10S,12S,13R,17R)-3,7,12-trihy
droxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclo
penta[a]phenanthren-17-yl]pentanoyl]amino]propyl]ammonio]propane-1-sulfonate"
},
{
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 "3-[dimethyl-[3-[[(4R)-1-oxo-4-[(3R,10S,12S,13R,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]propyl]ammonio]-1-propanesulfonate"
},
{
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 "3-[dimethyl-[3-[[(4R)-4-[(3R,10S,12S,13R,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]pen
tanoyl]amino]propyl]azaniumyl]propane-1-sulfonate"
},
{
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 "3-[dimethyl-[3-[[(4R)-4-[(3R,10S,12S,13R,17R)-3,7,12-trihy
droxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclo
penta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate"
},
{
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 "3-[3-[[(4R)-4-[(3R,10S,12S,13R,17R)-10,13-dimethyl-3,7,12-
tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[
a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-azaniumyl]propane-1-sulfon
ate"
},
{
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 "3-[dimethyl-[3-[[(4R)-4-[(3R,10S,12S,13R,17R)-3,7,12-trihy
droxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclo
penta[a]phenanthren-17-yl]pentanoyl]amino]propyl]ammonio]propane-1-sulfonate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16
-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(
31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22?,23-,
24-,25?,26?,27?,28+,30?,31+,32-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UMCMPZBLKLEWAF-XBMNZMKVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "614.39647337"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H58N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "614.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC(=O)NCCC[N+](C)(C)CCCS(=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 "2021.05.07"
},
value sval "C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CCC2[C@
@]1([C@H](CC3C2C(CC4[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 "2021.05.07"
},
value fval { 155, 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 "614.39647337"
}
},
count {
heavy-atom 42,
atom-chiral 11,
atom-chiral-def 6,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}