PC-Compounds ::= {
{
id {
id cid 71305076
},
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,
101,
102
},
element {
s,
o,
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,
h
},
charge {
{
aid 11,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43
},
aid2 {
7,
8,
9,
43,
18,
73,
22,
76,
31,
82,
35,
42,
101,
102,
35,
36,
83,
38,
39,
40,
41,
13,
17,
18,
26,
14,
21,
44,
15,
22,
45,
16,
19,
46,
20,
25,
29,
23,
27,
47,
19,
48,
49,
50,
24,
28,
51,
23,
52,
53,
24,
54,
55,
56,
57,
58,
30,
59,
60,
61,
62,
63,
32,
33,
64,
31,
65,
66,
67,
68,
69,
31,
70,
71,
72,
34,
74,
75,
77,
78,
79,
35,
80,
81,
37,
84,
85,
38,
86,
87,
88,
89,
42,
90,
91,
92,
93,
94,
95,
96,
97,
43,
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,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 17,
bottom 18,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 21,
bottom 14,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 22,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 19,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 25,
bottom 20,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 27,
bottom 23,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 19,
bottom 12,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 16,
top 28,
bottom 24,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 14,
bottom 24,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 17,
top 32,
bottom 33,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 28,
bottom 30,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 43,
bottom 39,
below 98,
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,
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,
101,
102
},
conformers {
{
x {
{ 169207, 10, -4 },
{ 70628, 10, -4 },
{ 79506, 10, -4 },
{ 25357, 10, -4 },
{ 121212, 10, -4 },
{ 162994, 10, -4 },
{ 178992, 10, -4 },
{ 167145, 10, -4 },
{ 171269, 10, -4 },
{ 11764, 10, -3 },
{ 143424, 10, -4 },
{ 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 },
{ 140317, 10, -4 },
{ 14653, 10, -3 },
{ 152929, 10, -4 },
{ 133919, 10, -4 },
{ 156315, 10, -4 },
{ 159422, 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 },
{ 28686, 10, -4 },
{ 65259, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 79578, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 2, 10, 0 },
{ 1135, 10, -2 },
{ 127631, 10, -4 },
{ 133564, 10, -4 },
{ 130326, 10, -4 },
{ 124394, 10, -4 },
{ 140523, 10, -4 },
{ 146455, 10, -4 },
{ 146325, 10, -4 },
{ 140392, 10, -4 },
{ 151003, 10, -4 },
{ 158822, 10, -4 },
{ 154855, 10, -4 },
{ 135845, 10, -4 },
{ 128025, 10, -4 },
{ 131992, 10, -4 },
{ 154389, 10, -4 },
{ 159216, 10, -4 },
{ 153284, 10, -4 },
{ 169061, 10, -4 },
{ 180918, 10, -4 }
},
y {
{ 54343, 10, -4 },
{ -12614, 10, -4 },
{ -57928, 10, -4 },
{ -58137, 10, -4 },
{ -8875, 10, -4 },
{ 35333, 10, -4 },
{ 56405, 10, -4 },
{ 64128, 10, -4 },
{ 44558, 10, -4 },
{ 8073, 10, -4 },
{ 31208, 10, -4 },
{ -27614, 10, -4 },
{ -37614, 10, -4 },
{ -42614, 10, -4 },
{ -37614, 10, -4 },
{ -42682, 10, -4 },
{ -24567, 10, -4 },
{ -22614, 10, -4 },
{ -27614, 10, -4 },
{ -53098, 10, -4 },
{ -40661, 10, -4 },
{ -53029, 10, -4 },
{ -32614, 10, -4 },
{ -58306, 10, -4 },
{ -37042, 10, -4 },
{ -17614, 10, -4 },
{ -15061, 10, -4 },
{ -58596, 10, -4 },
{ -32683, 10, -4 },
{ -42321, 10, -4 },
{ -53171, 10, -4 },
{ -12999, 10, -4 },
{ -7618, 10, -4 },
{ -3494, 10, -4 },
{ -1432, 10, -4 },
{ 10136, 10, -4 },
{ 19641, 10, -4 },
{ 21703, 10, -4 },
{ 40713, 10, -4 },
{ 28102, 10, -4 },
{ 34315, 10, -4 },
{ 42776, 10, -4 },
{ 52281, 10, -4 },
{ -46066, 10, -4 },
{ -46807, 10, -4 },
{ -33364, 10, -4 },
{ -23248, 10, -4 },
{ -19514, 10, -4 },
{ -21788, 10, -4 },
{ -2869, 10, -3 },
{ -61598, 10, -4 },
{ -4633, 10, -3 },
{ -43753, 10, -4 },
{ -49857, 10, -4 },
{ -36761, 10, -4 },
{ -28467, 10, -4 },
{ -63066, 10, -4 },
{ -63035, 10, -4 },
{ -32375, 10, -4 },
{ -32221, 10, -4 },
{ -17614, 10, -4 },
{ -11414, 10, -4 },
{ -17614, 10, -4 },
{ -9168, 10, -4 },
{ -63355, 10, -4 },
{ -63324, 10, -4 },
{ -3273, 10, -3 },
{ -26483, 10, -4 },
{ -32635, 10, -4 },
{ -36468, 10, -4 },
{ -43335, 10, -4 },
{ -5004, 10, -3 },
{ -9514, 10, -4 },
{ -19196, 10, -4 },
{ -13873, 10, -4 },
{ -64128, 10, -4 },
{ -3478, 10, -4 },
{ -3004, 10, -4 },
{ -11759, 10, -4 },
{ 2703, 10, -4 },
{ -262, 10, -3 },
{ -55016, 10, -4 },
{ 12688, 10, -4 },
{ 3939, 10, -4 },
{ 9262, 10, -4 },
{ 25837, 10, -4 },
{ 20514, 10, -4 },
{ 15506, 10, -4 },
{ 2083, 10, -3 },
{ 4691, 10, -3 },
{ 41587, 10, -4 },
{ 22208, 10, -4 },
{ 26176, 10, -4 },
{ 33995, 10, -4 },
{ 40208, 10, -4 },
{ 36241, 10, -4 },
{ 28422, 10, -4 },
{ 36882, 10, -4 },
{ 58477, 10, -4 },
{ 53154, 10, -4 },
{ 36611, 10, -4 },
{ 62298, 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,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
20,
22,
27,
31,
42
},
aid2 {
26,
44,
45,
46,
29,
47,
2,
51,
3,
33,
4,
6
}
}
}
}
}
},
charge 1,
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 { 108, 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 8
},
{
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 6
},
{
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 12
},
{
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 '00000371F07F3C004000000000000000000000000001800000003060
C0000000000060C00000001E04100800000F14E5C006820003C002820800011010704000000000
0000008108000002101200C00004400004160090000198E8F48F8000000000000000C000060000
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 "[(2R)-2-hydroxy-3-sulfo-propyl]-dimethyl-[3-[[(4R)-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]pentano
yl]amino]propyl]ammonium"
},
{
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 "[(2R)-2-hydroxy-3-sulfopropyl]-dimethyl-[3-[[(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]pe
ntyl]amino]propyl]ammonium"
},
{
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 "[(2R)-2-hydroxy-3-sulfopropyl]-dimethyl-[3-[[(4R
)-4-[(3R,5S,7R,8R,9S,10S,12S<
/I>,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-1
7-yl]pentanoyl]amino]propyl]azanium"
},
{
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 "[(2R)-2-hydroxy-3-sulfopropyl]-dimethyl-[3-[[(4R)-4-[(3R,5
S,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]pentanoy
l]amino]propyl]azanium"
},
{
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-[[(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]propyl-dimethyl-[(2R)-2-oxida
nyl-3-sulfo-propyl]azanium"
},
{
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 "[(2R)-2-hydroxy-3-sulfo-propyl]-dimethyl-[3-[[(4R)-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]pentano
yl]amino]propyl]ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18
-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-
21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,2
1+,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 "GUQQBLRVXOUDTN-ZSIXUZTBSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "631.39921302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H59N2O8S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "631.9"
},
{
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)CC(CS(=O)(=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)C[C@H](CS(=O)(=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 "2021.05.07"
},
value fval { 173, 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 "631.39921302"
}
},
count {
heavy-atom 43,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}