PC-Compounds ::= {
{
id {
id cid 9568654
},
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
},
element {
s,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
17,
19,
20,
20,
20
},
aid2 {
16,
18,
10,
11,
19,
12,
13,
20,
18,
19,
21,
7,
8,
22,
23,
9,
24,
25,
14,
26,
27,
15,
28,
29,
12,
30,
31,
13,
32,
33,
34,
35,
36,
37,
16,
38,
39,
16,
17,
18,
21,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
triple,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 18,
right 19,
rtop 2,
rbottom 40,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 51408, 10, -4 },
{ 82247, 10, -4 },
{ 102247, 10, -4 },
{ 67204, 10, -4 },
{ 57446, 10, -4 },
{ 2, 10, 0 },
{ 24294, 10, -4 },
{ 24384, 10, -4 },
{ 34032, 10, -4 },
{ 87204, 10, -4 },
{ 8729, 10, -3 },
{ 97204, 10, -4 },
{ 9729, 10, -3 },
{ 34144, 10, -4 },
{ 41881, 10, -4 },
{ 41931, 10, -4 },
{ 51328, 10, -4 },
{ 57204, 10, -4 },
{ 72247, 10, -4 },
{ 112247, 10, -4 },
{ 54387, 10, -4 },
{ 15133, 10, -4 },
{ 15172, 10, -4 },
{ 24263, 10, -4 },
{ 18242, 10, -4 },
{ 18346, 10, -4 },
{ 24415, 10, -4 },
{ 3886, 10, -3 },
{ 31314, 10, -4 },
{ 8825, 10, -3 },
{ 81367, 10, -4 },
{ 81475, 10, -4 },
{ 88397, 10, -4 },
{ 103019, 10, -4 },
{ 96097, 10, -4 },
{ 96244, 10, -4 },
{ 103127, 10, -4 },
{ 31482, 10, -4 },
{ 3901, 10, -3 },
{ 69174, 10, -4 },
{ 112278, 10, -4 },
{ 118447, 10, -4 },
{ 112216, 10, -4 }
},
y {
{ -13021, 10, -4 },
{ -1348, 10, -3 },
{ -1338, 10, -3 },
{ -4894, 10, -4 },
{ 22115, 10, -4 },
{ -513, 10, -3 },
{ 3901, 10, -4 },
{ -14118, 10, -4 },
{ 6175, 10, -4 },
{ -4795, 10, -4 },
{ -22115, 10, -4 },
{ -4745, 10, -4 },
{ -22065, 10, -4 },
{ -16294, 10, -4 },
{ -21, 10, -4 },
{ -10021, 10, -4 },
{ 3074, 10, -4 },
{ -4944, 10, -4 },
{ -1353, 10, -3 },
{ -1333, 10, -3 },
{ 12594, 10, -4 },
{ -1288, 10, -4 },
{ -902, 10, -3 },
{ 10101, 10, -4 },
{ 5251, 10, -4 },
{ -15528, 10, -4 },
{ -20318, 10, -4 },
{ 10065, 10, -4 },
{ 11748, 10, -4 },
{ 1316, 10, -4 },
{ -2703, 10, -4 },
{ -24264, 10, -4 },
{ -28215, 10, -4 },
{ -2595, 10, -4 },
{ 1356, 10, -4 },
{ -28176, 10, -4 },
{ -24157, 10, -4 },
{ -21894, 10, -4 },
{ -20136, 10, -4 },
{ -18914, 10, -4 },
{ -1953, 10, -3 },
{ -13299, 10, -4 },
{ -713, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
15,
15,
17
},
aid2 {
16,
18,
16,
17,
18
}
}
}
}
}
},
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 { 421, 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 "2021.10.14"
},
value ival 4
},
{
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 0
},
{
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 2
},
{
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 '00000371E07B80004000000000000000000000000001200000002C00
00000600000000918000001C04000000000C00C15804038183000008B40600416400A300816008
1001881008448808E022A09891900000608000A8C80F1080C00E80000000000000000000000000
000000000000000000'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 "2-[(E)-(4-methylpiperazin-1-yl)methyleneamino]-5,6,7,8-tet
rahydro-4H-cyclohepta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-(4-methyl-1-piperazinyl)methylideneamino]-5,6,7,8-t
etrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-(4-methylpiperazin-1-yl)methylideneamino]-5,
6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-(4-methylpiperazin-1-yl)methylideneamino]-5,6,7,8-t
etrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-(4-methylpiperazin-1-yl)methylideneamino]-5,6,7,8-t
etrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-(4-methylpiperazino)methyleneamino]-5,6,7,8-tetrahy
dro-4H-cyclohepta[b]thiophene-3-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H22N4S/c1-19-7-9-20(10-8-19)12-18-16-14(11-17)
13-5-3-2-4-6-15(13)21-16/h12H,2-10H2,1H3/b18-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FCMGAQVDVZZVMS-LDADJPATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "302.15651789"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H22N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "302.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN(CC1)C=NC2=C(C3=C(S2)CCCCC3)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN(CC1)/C=N/C2=C(C3=C(S2)CCCCC3)C#N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 709, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "302.15651789"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}