PC-Compounds ::= {
{
id {
id cid 25102761
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
o,
n,
n,
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,
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,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
36,
36,
37,
37,
38,
39,
41
},
aid2 {
41,
41,
41,
17,
27,
15,
56,
33,
66,
42,
72,
42,
16,
22,
26,
24,
34,
61,
38,
40,
40,
68,
69,
40,
70,
71,
15,
17,
18,
19,
16,
20,
21,
43,
24,
44,
22,
45,
46,
23,
27,
25,
47,
48,
23,
49,
50,
51,
52,
32,
25,
31,
28,
53,
54,
33,
29,
30,
55,
30,
57,
58,
59,
60,
34,
36,
35,
62,
35,
37,
63,
38,
64,
39,
65,
39,
67,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 17,
bottom 18,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 14,
bottom 16,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 15,
bottom 21,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 24,
bottom 14,
below 44,
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
},
conformers {
{
x {
{ 49446, 10, -4 },
{ 35786, 10, -4 },
{ 39446, 10, -4 },
{ 27095, 10, -4 },
{ 59191, 10, -4 },
{ 5381, 10, -4 },
{ 61767, 10, -4 },
{ 53107, 10, -4 },
{ 45124, 10, -4 },
{ 45432, 10, -4 },
{ 85032, 10, -4 },
{ 9953, 10, -3 },
{ 84074, 10, -4 },
{ 40682, 10, -4 },
{ 49343, 10, -4 },
{ 49343, 10, -4 },
{ 37031, 10, -4 },
{ 38652, 10, -4 },
{ 32022, 10, -4 },
{ 56256, 10, -4 },
{ 40682, 10, -4 },
{ 37815, 10, -4 },
{ 32022, 10, -4 },
{ 44953, 10, -4 },
{ 54155, 10, -4 },
{ 47203, 10, -4 },
{ 23083, 10, -4 },
{ 39771, 10, -4 },
{ 36681, 10, -4 },
{ 2999, 10, -3 },
{ 60242, 10, -4 },
{ 23083, 10, -4 },
{ 14022, 10, -4 },
{ 54862, 10, -4 },
{ 14022, 10, -4 },
{ 70416, 10, -4 },
{ 59282, 10, -4 },
{ 75047, 10, -4 },
{ 69443, 10, -4 },
{ 89545, 10, -4 },
{ 44446, 10, -4 },
{ 53107, 10, -4 },
{ 53593, 10, -4 },
{ 3446, 10, -3 },
{ 32704, 10, -4 },
{ 44568, 10, -4 },
{ 61949, 10, -4 },
{ 59753, 10, -4 },
{ 44668, 10, -4 },
{ 36697, 10, -4 },
{ 35899, 10, -4 },
{ 31751, 10, -4 },
{ 52951, 10, -4 },
{ 50488, 10, -4 },
{ 44971, 10, -4 },
{ 61311, 10, -4 },
{ 42156, 10, -4 },
{ 32864, 10, -4 },
{ 24732, 10, -4 },
{ 27667, 10, -4 },
{ 40597, 10, -4 },
{ 23154, 10, -4 },
{ 8665, 10, -4 },
{ 73768, 10, -4 },
{ 5581, 10, -3 },
{ 0, 10, 0 },
{ 72198, 10, -4 },
{ 102328, 10, -4 },
{ 102922, 10, -4 },
{ 86872, 10, -4 },
{ 77884, 10, -4 },
{ 67136, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 85772, 10, -4 },
{ 101947, 10, -4 },
{ 94969, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 11012, 10, -3 },
{ 70374, 10, -4 },
{ 65891, 10, -4 },
{ 56414, 10, -4 },
{ 48597, 10, -4 },
{ 95211, 10, -4 },
{ 100211, 10, -4 },
{ 110211, 10, -4 },
{ 85968, 10, -4 },
{ 9891, 10, -3 },
{ 100211, 10, -4 },
{ 93216, 10, -4 },
{ 115211, 10, -4 },
{ 106866, 10, -4 },
{ 110211, 10, -4 },
{ 80139, 10, -4 },
{ 83609, 10, -4 },
{ 119901, 10, -4 },
{ 94864, 10, -4 },
{ 126593, 10, -4 },
{ 136103, 10, -4 },
{ 128672, 10, -4 },
{ 75959, 10, -4 },
{ 115557, 10, -4 },
{ 100003, 10, -4 },
{ 67796, 10, -4 },
{ 110419, 10, -4 },
{ 75513, 10, -4 },
{ 58622, 10, -4 },
{ 66444, 10, -4 },
{ 57941, 10, -4 },
{ 56967, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 117572, 10, -4 },
{ 77866, 10, -4 },
{ 100662, 10, -4 },
{ 100762, 10, -4 },
{ 9076, 10, -3 },
{ 98336, 10, -4 },
{ 11996, 10, -3 },
{ 11996, 10, -3 },
{ 112763, 10, -4 },
{ 105577, 10, -4 },
{ 117579, 10, -4 },
{ 125159, 10, -4 },
{ 12997, 10, -3 },
{ 107773, 10, -4 },
{ 139014, 10, -4 },
{ 140989, 10, -4 },
{ 131957, 10, -4 },
{ 122923, 10, -4 },
{ 66493, 10, -4 },
{ 121757, 10, -4 },
{ 11354, 10, -3 },
{ 80729, 10, -4 },
{ 53485, 10, -4 },
{ 98048, 10, -4 },
{ 52387, 10, -4 },
{ 50882, 10, -4 },
{ 61604, 10, -4 },
{ 43064, 10, -4 },
{ 4894, 10, -3 },
{ 1176, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
14,
15,
16,
17,
19,
19,
23,
24,
25,
27,
31,
31,
32,
33,
34,
36,
37,
38
},
aid2 {
24,
34,
18,
5,
43,
44,
23,
27,
32,
25,
31,
33,
34,
36,
35,
35,
37,
38,
39,
39
}
}
}
}
}
},
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 { 101, 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 10
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB9800000000000000000000018000001624000003C60
C1820000160058F1F400001F00100800000F7CE19E1631CEF3C99600A80324F26C048288212122
200899203EEC980F26E2C6B19B87782BE5D011DBF807F0F0FF0FA0008140001A4000D081069000
34A000000000000000'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 "2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-1
4-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(
12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid"
},
{
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 "2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-1
4-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(
12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid"
},
{
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 "2-[(1S,2S,13R,21R)-22-(cyclopr
opylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentaco
sa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic
acid"
},
{
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 "2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-1
4-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(
12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid"
},
{
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 "2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-bis(oxidany
l)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacos
a-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-tris(fluoranyl)eth
anoic acid"
},
{
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 "2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-1
4-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(
12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H29N5O3.C2HF3O2/c28-25(29)30-15-4-5-18-16(10-1
5)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)
12-13-1-2-13;3-2(4,5)1(6)7/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,2
9,30);(H,6,7)/t20-,24+,26+,27-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WPXURMNJMHNQSI-CLMZAUNVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.21990356"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H30F3N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C
=CC(=C8)N=C(N)N.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O
)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N.C(=O)(C(F)(F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 17, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.21990356"
}
},
count {
heavy-atom 42,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}