PC-Compounds ::= {
{
id {
id cid 6336338
},
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
},
element {
s,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
21
},
aid2 {
20,
21,
3,
5,
6,
4,
9,
22,
8,
23,
24,
7,
25,
26,
8,
27,
28,
10,
11,
29,
30,
31,
10,
12,
13,
16,
17,
14,
32,
15,
33,
15,
34,
35,
18,
36,
19,
37,
20,
38,
20,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 4,
bottom 9,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 10,
bottom 11,
below 29,
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
},
conformers {
{
x {
{ 8726, 10, -3 },
{ 35298, 10, -4 },
{ 35298, 10, -4 },
{ 25836, 10, -4 },
{ 43958, 10, -4 },
{ 25836, 10, -4 },
{ 52619, 10, -4 },
{ 2, 10, 0 },
{ 43958, 10, -4 },
{ 52619, 10, -4 },
{ 61279, 10, -4 },
{ 43798, 10, -4 },
{ 61719, 10, -4 },
{ 52778, 10, -4 },
{ 61799, 10, -4 },
{ 61279, 10, -4 },
{ 69939, 10, -4 },
{ 69939, 10, -4 },
{ 786, 10, -2 },
{ 786, 10, -2 },
{ 8726, 10, -3 },
{ 34399, 10, -4 },
{ 28346, 10, -4 },
{ 20462, 10, -4 },
{ 39973, 10, -4 },
{ 47944, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 52619, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 },
{ 38393, 10, -4 },
{ 67052, 10, -4 },
{ 52754, 10, -4 },
{ 6718, 10, -3 },
{ 5591, 10, -3 },
{ 69939, 10, -4 },
{ 69939, 10, -4 },
{ 83969, 10, -4 },
{ 8106, 10, -3 },
{ 8726, 10, -3 },
{ 9346, 10, -3 }
},
y {
{ -20346, 10, -4 },
{ -346, 10, -4 },
{ 9654, 10, -4 },
{ 12701, 10, -4 },
{ -5346, 10, -4 },
{ -3394, 10, -4 },
{ -346, 10, -4 },
{ 4654, 10, -4 },
{ 14654, 10, -4 },
{ 9654, 10, -4 },
{ -5346, 10, -4 },
{ 25069, 10, -4 },
{ 14722, 10, -4 },
{ 30346, 10, -4 },
{ 25138, 10, -4 },
{ -15346, 10, -4 },
{ -346, 10, -4 },
{ -20346, 10, -4 },
{ -5346, 10, -4 },
{ -15346, 10, -4 },
{ -30346, 10, -4 },
{ 18106, 10, -4 },
{ 1837, 10, -3 },
{ 15793, 10, -4 },
{ -10096, 10, -4 },
{ -10096, 10, -4 },
{ -6486, 10, -4 },
{ -9063, 10, -4 },
{ -6546, 10, -4 },
{ 8801, 10, -4 },
{ 506, 10, -4 },
{ 28106, 10, -4 },
{ 1156, 10, -3 },
{ 36546, 10, -4 },
{ 28217, 10, -4 },
{ -18446, 10, -4 },
{ 5854, 10, -4 },
{ -26546, 10, -4 },
{ -2246, 10, -4 },
{ -30346, 10, -4 },
{ -36546, 10, -4 },
{ -30346, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
7,
9,
9,
10,
11,
11,
12,
13,
14,
16,
17,
18,
19
},
aid2 {
22,
11,
10,
12,
13,
16,
17,
14,
15,
15,
18,
19,
20,
20
}
}
}
}
}
},
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 { 35, 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 2
},
{
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 '00000371E07A00004000000000000000000000000001600000003C60
80000000000058B14000001C04000000000D28C15804B201830000088002204200008200002008
10088818080488082022A091118420086080008888071080C00E90000000001000002000000000
200000000000000000'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 "(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahyd
ropyrrolo[2,1-a]isoquinoline"
},
{
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 "(6R,10bS)-6-[4-(methylthio)phenyl]-1,2,3,5,6,10b-hexahydro
pyrrolo[2,1-a]isoquinoline"
},
{
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 "(6R,10bS)-6-(4-methylsulfanylphenyl)-
1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline"
},
{
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 "(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahyd
ropyrrolo[2,1-a]isoquinoline"
},
{
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 "(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahyd
ropyrrolo[2,1-a]isoquinoline"
},
{
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 "(6R,10bS)-6-[4-(methylthio)phenyl]-1,2,3,5,6,10b-hexahydro
pyrrol[2,1-a]isoquinoline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7
-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YVKDUIAAPBKHMJ-MOPGFXCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "295.13947085"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21NS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "295.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSC1=CC=C(C=C1)C2CN3CCCC3C4=CC=CC=C24"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSC1=CC=C(C=C1)[C@H]2CN3CCC[C@H]3C4=CC=CC=C24"
},
{
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 { 285, 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 "295.13947085"
}
},
count {
heavy-atom 21,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}