PC-Compounds ::= {
{
id {
id cid 9917013
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43
},
aid2 {
37,
40,
38,
41,
11,
13,
12,
50,
26,
39,
26,
30,
11,
15,
20,
13,
16,
21,
27,
30,
57,
12,
19,
14,
26,
14,
44,
45,
46,
16,
17,
18,
22,
23,
24,
25,
47,
48,
49,
22,
28,
24,
31,
29,
25,
27,
32,
30,
51,
52,
34,
53,
33,
54,
36,
55,
35,
56,
34,
37,
58,
36,
38,
59,
60,
61,
62,
63,
64,
65,
66,
42,
67,
68,
43,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
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
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 14,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 9,
bottom 14,
below 44,
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
},
conformers {
{
x {
{ 52541, 10, -4 },
{ 89922, 10, -4 },
{ 49458, 10, -4 },
{ 31736, 10, -4 },
{ 13465, 10, -4 },
{ 2051, 10, -3 },
{ 102209, 10, -4 },
{ 55438, 10, -4 },
{ 62278, 10, -4 },
{ 98885, 10, -4 },
{ 4468, 10, -3 },
{ 3069, 10, -3 },
{ 42092, 10, -4 },
{ 28102, 10, -4 },
{ 65286, 10, -4 },
{ 68706, 10, -4 },
{ 71858, 10, -4 },
{ 78935, 10, -4 },
{ 47268, 10, -4 },
{ 55707, 10, -4 },
{ 6887, 10, -3 },
{ 64978, 10, -4 },
{ 82129, 10, -4 },
{ 78274, 10, -4 },
{ 85692, 10, -4 },
{ 21555, 10, -4 },
{ 90305, 10, -4 },
{ 47549, 10, -4 },
{ 66732, 10, -4 },
{ 96039, 10, -4 },
{ 66716, 10, -4 },
{ 86176, 10, -4 },
{ 58722, 10, -4 },
{ 49066, 10, -4 },
{ 84256, 10, -4 },
{ 74461, 10, -4 },
{ 60303, 10, -4 },
{ 91814, 10, -4 },
{ 4329, 10, -4 },
{ 54122, 10, -4 },
{ 9748, 10, -3 },
{ 4636, 10, -3 },
{ 95587, 10, -4 },
{ 39892, 10, -4 },
{ 22163, 10, -4 },
{ 26153, 10, -4 },
{ 53257, 10, -4 },
{ 48873, 10, -4 },
{ 41279, 10, -4 },
{ 374, 10, -2 },
{ 94298, 10, -4 },
{ 86008, 10, -4 },
{ 41792, 10, -4 },
{ 7254, 10, -3 },
{ 60827, 10, -4 },
{ 92019, 10, -4 },
{ 104711, 10, -4 },
{ 44224, 10, -4 },
{ 73241, 10, -4 },
{ 66162, 10, -4 },
{ 63317, 10, -4 },
{ 97606, 10, -4 },
{ 94999, 10, -4 },
{ 6851, 10, -4 },
{ -1335, 10, -4 },
{ 1808, 10, -4 },
{ 59981, 10, -4 },
{ 57136, 10, -4 },
{ 103271, 10, -4 },
{ 100664, 10, -4 },
{ 5027, 10, -3 },
{ 41548, 10, -4 },
{ 42451, 10, -4 },
{ 89499, 10, -4 },
{ 94414, 10, -4 },
{ 101675, 10, -4 }
},
y {
{ -51445, 10, -4 },
{ 51257, 10, -4 },
{ 24659, 10, -4 },
{ -986, 10, -3 },
{ 1896, 10, -4 },
{ -13928, 10, -4 },
{ 7667, 10, -4 },
{ -4987, 10, -4 },
{ 13807, 10, -4 },
{ -10159, 10, -4 },
{ 5173, 10, -4 },
{ 85, 10, -4 },
{ 14833, 10, -4 },
{ 9744, 10, -4 },
{ -3251, 10, -4 },
{ 6146, 10, -4 },
{ -11332, 10, -4 },
{ 8113, 10, -4 },
{ -4486, 10, -4 },
{ -14922, 10, -4 },
{ 21244, 10, -4 },
{ -18504, 10, -4 },
{ -9603, 10, -4 },
{ 18029, 10, -4 },
{ 185, 10, -4 },
{ -3982, 10, -4 },
{ -15956, 10, -4 },
{ -21293, 10, -4 },
{ -28706, 10, -4 },
{ -203, 10, -4 },
{ 31369, 10, -4 },
{ 24717, 10, -4 },
{ -35265, 10, -4 },
{ -31533, 10, -4 },
{ 3489, 10, -3 },
{ 38238, 10, -4 },
{ -45139, 10, -4 },
{ 41438, 10, -4 },
{ -2172, 10, -4 },
{ -61319, 10, -4 },
{ 57806, 10, -4 },
{ -67625, 10, -4 },
{ 67625, 10, -4 },
{ 23043, 10, -4 },
{ 7967, 10, -4 },
{ 1563, 10, -3 },
{ -2881, 10, -4 },
{ -10475, 10, -4 },
{ -6091, 10, -4 },
{ -12382, 10, -4 },
{ -207, 10, -2 },
{ -20425, 10, -4 },
{ -18992, 10, -4 },
{ -30874, 10, -4 },
{ 33306, 10, -4 },
{ 22644, 10, -4 },
{ -12279, 10, -4 },
{ -35406, 10, -4 },
{ 44317, 10, -4 },
{ -43111, 10, -4 },
{ -50557, 10, -4 },
{ 4365, 10, -3 },
{ 36118, 10, -4 },
{ -7836, 10, -4 },
{ -4694, 10, -4 },
{ 3492, 10, -4 },
{ -59291, 10, -4 },
{ -66737, 10, -4 },
{ 60018, 10, -4 },
{ 52486, 10, -4 },
{ -72437, 10, -4 },
{ -71534, 10, -4 },
{ -62813, 10, -4 },
{ 66452, 10, -4 },
{ 73713, 10, -4 },
{ 68798, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
12,
13,
15,
15,
16,
17,
17,
18,
18,
20,
20,
21,
21,
22,
23,
24,
28,
29,
31,
32,
33,
35
},
aid2 {
15,
20,
16,
21,
19,
4,
44,
16,
17,
18,
22,
23,
24,
25,
22,
28,
24,
31,
29,
25,
32,
34,
33,
36,
35,
34,
36
}
}
}
}
}
},
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 { 115, 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 "2021.10.14"
},
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 2
},
{
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 8
},
{
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 '00000371F07F3800600000000000000000000000000162C589003060
C0000580160058B1FE00001E04100800000C4CE5DE06B2C8F3CC1608A80325F25C028280242512
3008D8A17874D80B60FEE095919E610867A600FBC907FE89C09EC8000240001200209000048000
240040000000000000'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 "methyl
(15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-ox
a-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octaco
sa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate"
},
{
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 "(15S,16R,18R)-10,23-bis[(ethylthio)methyl]-16-hydroxy-15-m
ethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019
,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylic acid
methyl 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 "methyl
(15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-
15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate"
},
{
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 "methyl
(15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-ox
a-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octaco
sa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate"
},
{
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 "methyl
(15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-15-methyl-16-oxidanyl-3-oxidanyl
idene-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.02
0,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate"
},
{
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 "(15S,16R,18R)-10,23-bis[(ethylthio)methyl]-16-hydroxy-3-ke
to-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.01
9,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylic acid
methyl 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/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-
21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-
33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,3
2+,33+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SCMLRESZJCKCTC-KMYQRJGFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "615.18616351"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H33N3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "615.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCSCC1=CC2=C(C=C1)N3C4CC(C(O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8C
NC(=O)C8=C2C3=C75)C)(C(=O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)
CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O"
},
{
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 { 145, 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 "615.18616351"
}
},
count {
heavy-atom 43,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}