PC-Compounds ::= {
{
id {
id cid 9826034
},
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
},
element {
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
31,
32,
32,
33,
34
},
aid2 {
12,
22,
10,
49,
28,
59,
11,
17,
21,
19,
29,
54,
33,
35,
35,
61,
62,
35,
63,
64,
10,
12,
13,
14,
11,
15,
16,
36,
19,
37,
17,
38,
39,
18,
22,
20,
40,
41,
18,
42,
43,
44,
45,
27,
20,
26,
23,
46,
47,
28,
24,
25,
48,
25,
50,
51,
52,
53,
29,
31,
30,
55,
30,
32,
56,
33,
57,
34,
58,
34,
60
},
order {
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 19,
bottom 9,
below 37,
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
},
conformers {
{
x {
{ 47095, 10, -4 },
{ 79191, 10, -4 },
{ 25381, 10, -4 },
{ 65124, 10, -4 },
{ 65432, 10, -4 },
{ 105032, 10, -4 },
{ 11953, 10, -3 },
{ 104074, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 57031, 10, -4 },
{ 58652, 10, -4 },
{ 52022, 10, -4 },
{ 76256, 10, -4 },
{ 60682, 10, -4 },
{ 57815, 10, -4 },
{ 52022, 10, -4 },
{ 64953, 10, -4 },
{ 74155, 10, -4 },
{ 67203, 10, -4 },
{ 43083, 10, -4 },
{ 59771, 10, -4 },
{ 56681, 10, -4 },
{ 4999, 10, -3 },
{ 80242, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 74862, 10, -4 },
{ 34022, 10, -4 },
{ 90416, 10, -4 },
{ 79282, 10, -4 },
{ 95047, 10, -4 },
{ 89443, 10, -4 },
{ 109545, 10, -4 },
{ 73593, 10, -4 },
{ 5446, 10, -3 },
{ 52704, 10, -4 },
{ 64568, 10, -4 },
{ 81949, 10, -4 },
{ 79753, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 55899, 10, -4 },
{ 51751, 10, -4 },
{ 72951, 10, -4 },
{ 70488, 10, -4 },
{ 64971, 10, -4 },
{ 81311, 10, -4 },
{ 62156, 10, -4 },
{ 52864, 10, -4 },
{ 44732, 10, -4 },
{ 47667, 10, -4 },
{ 60597, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 93768, 10, -4 },
{ 7581, 10, -3 },
{ 2, 10, 0 },
{ 92198, 10, -4 },
{ 122328, 10, -4 },
{ 122922, 10, -4 },
{ 106872, 10, -4 },
{ 97884, 10, -4 }
},
y {
{ -3812, 10, -4 },
{ 12363, 10, -4 },
{ 5385, 10, -4 },
{ 20536, 10, -4 },
{ -19209, 10, -4 },
{ -23693, 10, -4 },
{ -33169, 10, -4 },
{ -40987, 10, -4 },
{ 5627, 10, -4 },
{ 10627, 10, -4 },
{ 20627, 10, -4 },
{ -3616, 10, -4 },
{ 9326, 10, -4 },
{ 10627, 10, -4 },
{ 3632, 10, -4 },
{ 25627, 10, -4 },
{ 17282, 10, -4 },
{ 20627, 10, -4 },
{ -9445, 10, -4 },
{ -5975, 10, -4 },
{ 30318, 10, -4 },
{ 528, 10, -3 },
{ 37009, 10, -4 },
{ 4652, 10, -3 },
{ 39088, 10, -4 },
{ -13625, 10, -4 },
{ 25974, 10, -4 },
{ 10419, 10, -4 },
{ -21788, 10, -4 },
{ 20835, 10, -4 },
{ -14071, 10, -4 },
{ -30962, 10, -4 },
{ -2314, 10, -3 },
{ -31642, 10, -4 },
{ -32616, 10, -4 },
{ 27988, 10, -4 },
{ -11718, 10, -4 },
{ 11078, 10, -4 },
{ 11178, 10, -4 },
{ 1176, 10, -4 },
{ 8752, 10, -4 },
{ 30376, 10, -4 },
{ 30376, 10, -4 },
{ 23179, 10, -4 },
{ 15993, 10, -4 },
{ 27995, 10, -4 },
{ 35576, 10, -4 },
{ 40386, 10, -4 },
{ 1819, 10, -3 },
{ 4943, 10, -3 },
{ 51405, 10, -4 },
{ 42374, 10, -4 },
{ 3334, 10, -3 },
{ -23091, 10, -4 },
{ 32173, 10, -4 },
{ 23956, 10, -4 },
{ -8855, 10, -4 },
{ -36099, 10, -4 },
{ 8465, 10, -4 },
{ -37196, 10, -4 },
{ -38702, 10, -4 },
{ -2798, 10, -3 },
{ -4652, 10, -3 },
{ -40644, 10, -4 }
},
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 {
5,
5,
9,
10,
11,
12,
14,
14,
18,
19,
20,
22,
26,
26,
27,
28,
29,
31,
32,
33
},
aid2 {
19,
29,
13,
2,
36,
37,
18,
22,
27,
20,
26,
28,
29,
31,
30,
30,
32,
33,
34,
34
}
}
}
}
}
},
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 { 925, 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 "2021.05.07"
},
value ival 5
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000018000001624000003C60
C1820000160058F1F400001E00100800000F7CE19E0631C6F3C99600A003246264048288212122
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/c28-25(29)30-15-4-5-18-16(10-15)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/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/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 "VLNHDKDBGWXJEE-GYHUNEDQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "471.22703980"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H29N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.5"
},
{
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"
},
{
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"
},
{
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 { 133, 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 "471.22703980"
}
},
count {
heavy-atom 35,
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 1,
tautomers -1
}
}
}