Chemistry
Collection
8 items • Updated
• 4
id int64 0 102 | image_name stringlengths 14 27 | page_image imagewidth (px) 1.02k 1.02k | description stringclasses 1 value | annotation stringlengths 103 2.8k | mol stringlengths 422 3.61k | cxsmiles_dataset stringlengths 21 227 | cxsmiles stringlengths 21 227 | cxsmiles_opt stringlengths 28 247 | keypoints null | cells listlengths 3 31 |
|---|---|---|---|---|---|---|---|---|---|---|
0 | EP14861496NWB1_40.png | <markush><cxsmi><r>R2</r>C1=CC=C(C(=O)NC2=CC=C(<r>R4</r>)C(<r>R6</r>)=C2<r>R7</r>)C(S(<r>R1</r>)=O)=C1|Sg:n:20:m:ht</cxsmi><stable>R1:(C1-C6)alkyl group<ns>R2:a halo (C1-C6) alkyl group<ns>R4:a halo (C1-C6) alkyl group<ns>m:0-2<ns>R6:a hydrogen atom<n>a halogen atom<n>a (C1-C6) alkyl group<ns>R7:a hydrogen atom<n>a halogen atom<n>a (C1-C6) alkyl group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 23 1 0 0
M V30 BEGIN ATOM
M V30 1 R 3.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.500000 0.000000 0.000000 0
M V30 3 C 0.750000 -1.299038 0.000000 0
M V30 4 C -0.750000 -1.299038 0.000000 0
M V30 5 C -0.000000 -0.000000 0.000000 0
M V30 6 C 1.500000 -0.000000 0.000000 0
M V30 7 O 2.250000 1.299038 0.000000 0
M V30 8 N 2.250000 -1.299038 0.000000 0
M V30 9 C 3.750000 -1.299038 0.000000 0
M V30 10 C 4.500000 -2.598076 0.000000 0
M V30 11 C 5.250000 -1.299038 0.000000 0
M V30 12 C 6.750000 -1.299038 0.000000 0
M V30 13 R 7.500000 -0.000000 0.000000 0 VAL=1
M V30 14 C 5.250000 -1.299038 0.000000 0
M V30 15 R 4.836622 -2.740953 0.000000 0 VAL=1
M V30 16 C 4.500000 -0.000000 0.000000 0
M V30 17 R 3.750000 1.299038 0.000000 0 VAL=1
M V30 18 C -0.750000 1.299038 0.000000 0
M V30 19 C 0.750000 1.299038 0.000000 0
M V30 20 S -2.250000 1.299038 0.000000 0
M V30 21 R -3.000000 2.598076 0.000000 0 VAL=1
M V30 22 O -3.000000 0.000000 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 1 6 8
M V30 8 1 8 9
M V30 9 2 9 10
M V30 10 1 10 11
M V30 11 2 11 12
M V30 12 1 12 13
M V30 13 1 12 14
M V30 14 1 14 15
M V30 15 2 14 16
M V30 16 1 16 17
M V30 17 1 5 18
M V30 18 2 18 19
M V30 19 1 18 20
M V30 20 1 20 21
M V30 21 2 20 22
M V30 22 1 19 2
M V30 23 1 16 9
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(1 22) XBONDS=(1 21) XBHEAD=(1 21) CONNECT=HT LABEL=m
M V30 END SGROUP
M V30 END CTAB
M END
| *C1=CC=C(C(=O)NC2=CC=C(*)C(*)=C2*)C(S(*)=O)=C1 |$R2;;;;;;;;;;;;R4;;R6;;R7;;;R1;;$,Sg:n:20:m:ht:::,| | *C1=CC=C(C(=O)NC2=CC=C(*)C(*)=C2*)C(S(*)=O)=C1 |$R2;;;;;;;;;;;;R4;;R6;;R7;;;R1;;$,Sg:n:20:m:ht:::,| | <r>R2</r>C1=CC=C(C(=O)NC2=CC=C(<r>R4</r>)C(<r>R6</r>)=C2<r>R7</r>)C(S(<r>R1</r>)=O)=C1|Sg:n:20:m:ht | null | [
{
"bbox": [
0.0439453125,
0.4990234375,
0.107421875,
0.5146484375
],
"text": "wherein"
},
{
"bbox": [
0.0751953125,
0.5458984375,
0.3642578125,
0.56640625
],
"text": "R1 represents a (C1-C6)alkyl group,"
},
{
"bbox": [
0.07617... | ||
1 | US5953857_17.png | <markush><cxsmi><r>B16</r>C1=C(<r>B15</r>)C(<r>A13</r>)=C2C(=O)C(<r>B17</r>)=C(<r>B18</r>)C(<r>A14</r>)=C2C1=O</cxsmi><stable>A13:an amino group<n>a substituted or unsubstituted alkylamino group<n>a substituted or unsubstituted alkylamino group<n>a substituted or unsubstituted arylamino group<ns>A14:an amino group<n>a substituted or unsubstituted alkylamino group<n>a substituted or unsubstituted alkylamino group<n>a substituted or unsubstituted arylamino group<ns>B15:a hydrogen atom<n>a halogen atom<n>a substituted or unsubstituted alkyl group<n>a substituted or unsubstituted alkoxy group<n>a substituted or unsubstituted aryl group<n>a substituted or unsubstituted aryloxy group<ns>B16:a hydrogen atom<n>a halogen atom<n>a substituted or unsubstituted alkyl group<n>a substituted or unsubstituted alkoxy group<n>a substituted or unsubstituted aryl group<n>a substituted or unsubstituted aryloxy group<ns>B17:a hydrogen atom<n>a halogen atom<n>a substituted or unsubstituted alkyl group<n>a substituted or unsubstituted alkoxy group<n>a substituted or unsubstituted aryl group<n>a substituted or unsubstituted aryloxy group<ns>B18:a hydrogen atom<n>a halogen atom<n>a substituted or unsubstituted alkyl group<n>a substituted or unsubstituted alkoxy group<n>a substituted or unsubstituted aryl group<n>a substituted or unsubstituted aryloxy group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 19 0 0 0
M V30 BEGIN ATOM
M V30 1 R 2.250000 1.299038 0.000000 0 VAL=1
M V30 2 C 1.500000 0.000000 0.000000 0
M V30 3 C -0.000000 0.000000 0.000000 0
M V30 4 R -0.902755 1.197929 0.000000 0 VAL=1
M V30 5 C -0.750000 -1.299038 0.000000 0
M V30 6 O -0.000000 -2.598076 0.000000 0
M V30 7 C -1.500000 0.000000 0.000000 0
M V30 8 C -1.363666 0.350604 0.000000 0
M V30 9 R 0.750000 -1.299038 0.000000 0 VAL=1
M V30 10 C -1.282113 -0.673169 0.000000 0
M V30 11 R -0.597245 1.197929 0.000000 0 VAL=1
M V30 12 C -1.095610 0.535511 0.000000 0
M V30 13 R -4.500000 -0.000000 0.000000 0 VAL=1
M V30 14 C -0.959497 0.203274 0.000000 0
M V30 15 O -3.000000 2.598076 0.000000 0
M V30 16 C -0.750000 1.299038 0.000000 0
M V30 17 C 0.000000 0.000000 0.000000 0
M V30 18 R -0.052188 -1.499092 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 1 3 5
M V30 5 2 5 6
M V30 6 1 5 7
M V30 7 2 7 8
M V30 8 1 8 9
M V30 9 1 8 10
M V30 10 1 10 11
M V30 11 2 10 12
M V30 12 1 12 13
M V30 13 1 12 14
M V30 14 2 14 15
M V30 15 1 14 16
M V30 16 2 16 17
M V30 17 1 17 18
M V30 18 1 17 2
M V30 19 1 16 7
M V30 END BOND
M V30 END CTAB
M END
| *C1=C(*)C(*)=C2C(=O)C(*)=C(*)C(*)=C2C1=O |$B16;;;B15;;A13;;;;;B17;;B18;;A14;;;$,| | *C1=C(*)C(*)=C2C(=O)C(*)=C(*)C(*)=C2C1=O |$B16;;;B15;;A13;;;;;B17;;B18;;A14;;;$,| | <r>B16</r>C1=C(<r>B15</r>)C(<r>A13</r>)=C2C(=O)C(<r>B17</r>)=C(<r>B18</r>)C(<r>A14</r>)=C2C1=O | null | [
{
"bbox": [
0.1298828125,
0.236328125,
0.1708984375,
0.265625
],
"text": "B17"
},
{
"bbox": [
0.2734375,
0.1748046875,
0.29296875,
0.197265625
],
"text": "O"
},
{
"bbox": [
0.3896484375,
0.169921875,
0.4326171875,
... | ||
2 | US6232309_16.png | <markush><cxsmi><r>R3</r>C.CCC1=CN=CC=C1|m:1:4.5.6.7.8.9</cxsmi><stable>R3:H<n>a halogen atom</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.750000 -1.299038 0.000000 0
M V30 2 C 3.000000 0.000000 0.000000 0
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 C 0.750000 -1.299038 0.000000 0
M V30 5 N -0.750000 -1.299038 0.000000 0
M V30 6 C -1.500000 0.000000 0.000000 0
M V30 7 C -0.750000 1.299038 0.000000 0
M V30 8 C 0.750000 1.299038 0.000000 0
M V30 9 C 1.299038 3.049038 0.000000 0
M V30 10 R 0.000000 2.299038 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 4 5
M V30 5 2 5 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 9 10 ENDPTS=(6 6 7 8 5 3 4) ATTACH=ANY
M V30 9 1 8 3
M V30 END BOND
M V30 END CTAB
M END
| *C.CCC1=CN=CC=C1 |$R3;;;;;;;;;$,m:1:7.8.9.6.4.5| | *C.CCC1=CN=CC=C1 |$R3;;;;;;;;;$,m:1:7.8.9.6.4.5| | <r>R3</r>C.CCC1=CN=CC=C1|m:1:4.5.6.7.8.9 | null | [
{
"bbox": [
0.6484375,
0.16015625,
0.693359375,
0.2021484375
],
"text": "R3"
},
{
"bbox": [
0.5654296875,
0.3291015625,
0.595703125,
0.369140625
],
"text": "N"
},
{
"bbox": [
0.0419921875,
0.4794921875,
0.231445312... | ||
3 | US6344453_16.png | <markush><cxsmi><r>R3</r>C.CCC1=CN=CC=C1|m:1:4.5.6.7.8.9</cxsmi><stable>R3:hydrogen<n>halogen</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.750000 -1.299038 0.000000 0
M V30 2 C 3.000000 0.000000 0.000000 0
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 C 0.750000 -1.299038 0.000000 0
M V30 5 N -0.750000 -1.299038 0.000000 0
M V30 6 C -1.500000 0.000000 0.000000 0
M V30 7 C -0.750000 1.299038 0.000000 0
M V30 8 C 0.750000 1.299038 0.000000 0
M V30 9 C 1.299038 3.049038 0.000000 0
M V30 10 R 0.000000 2.299038 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 4 5
M V30 5 2 5 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 9 10 ENDPTS=(6 6 7 8 5 3 4) ATTACH=ANY
M V30 9 1 8 3
M V30 END BOND
M V30 END CTAB
M END
| *C.CCC1=CN=CC=C1 |$R3;;;;;;;;;$,m:1:7.8.9.6.4.5| | *C.CCC1=CN=CC=C1 |$R3;;;;;;;;;$,m:1:7.8.9.6.4.5| | <r>R3</r>C.CCC1=CN=CC=C1|m:1:4.5.6.7.8.9 | null | [
{
"bbox": [
0.3857421875,
0.3017578125,
0.416015625,
0.3330078125
],
"text": "R3"
},
{
"bbox": [
0.328125,
0.4287109375,
0.34765625,
0.44921875
],
"text": "N"
},
{
"bbox": [
0.0439453125,
0.5517578125,
0.953125,
... | ||
4 | US6521785_11.png | <markush><cxsmi><r>R2</r>C.<r>R3</r>C.O=S(=O)(O)C1=C2C=CC=CC2=CC=C1|m:1:9.10.11.12.13.14,m:3:8.9.14.15.16.17</cxsmi><stable>R2:hydrogen<n>C1-C24 alkyl<ns>R3:hydrogen<n>C1-C24 alkyl</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.000000 2.598076 0.000000 0
M V30 2 S 2.250000 1.299038 0.000000 0
M V30 3 O 3.549038 0.549038 0.000000 0
M V30 4 O 1.171046 2.341084 0.000000 0
M V30 5 C 0.443315 -1.432248 0.000000 0
M V30 6 C 0.750000 -1.299038 0.000000 0
M V30 7 C 1.500000 0.000000 0.000000 0
M V30 8 C 0.750000 1.299038 0.000000 0
M V30 9 C -0.750000 1.299038 0.000000 0
M V30 10 C -1.500000 0.000000 0.000000 0
M V30 11 C -0.750000 -1.299038 0.000000 0
M V30 12 C -0.278897 -0.779970 0.000000 0
M V30 13 C -0.140425 -1.409370 0.000000 0
M V30 14 C 0.427410 -0.381189 0.000000 0
M V30 15 C 1.299038 4.348076 0.000000 0
M V30 16 R 0.000000 3.598076 0.000000 0 VAL=1
M V30 17 C 5.848076 0.750000 0.000000 0
M V30 18 R 4.549038 0.000000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 2 2 4
M V30 4 1 2 5
M V30 5 2 5 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 8 9
M V30 9 2 9 10
M V30 10 1 10 11
M V30 11 2 11 12
M V30 12 1 12 13
M V30 13 2 13 14
M V30 14 1 15 16 ENDPTS=(6 8 7 9 6 11 10) ATTACH=ANY
M V30 15 1 17 18 ENDPTS=(6 11 12 6 5 14 13) ATTACH=ANY
M V30 16 1 14 5
M V30 17 1 11 6
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.O=S(=O)(O)C1=C2C=CC=CC2=CC=C1 |$R2;;R3;;;;;;;;;;;;;;;$,m:1:11.10.12.9.14.13,m:3:14.15.9.8.17.16| | *C.*C.O=S(=O)(O)C1=C2C=CC=CC2=CC=C1 |$R2;;R3;;;;;;;;;;;;;;;$,m:1:11.10.12.9.14.13,m:3:14.15.9.8.17.16| | <r>R2</r>C.<r>R3</r>C.O=S(=O)(O)C1=C2C=CC=CC2=CC=C1|m:1:9.10.11.12.13.14,m:3:8.9.14.15.16.17 | null | [
{
"bbox": [
0.0908203125,
0.275390625,
0.123046875,
0.30078125
],
"text": "R2"
},
{
"bbox": [
0.09375,
0.5,
0.123046875,
0.5302734375
],
"text": "R3"
},
{
"bbox": [
0.33984375,
0.37890625,
0.36328125,
0.40332... | ||
5 | US8901170_31.png | <markush><cxsmi><r>RB</r>NC(=O)C1=C(NC(=O)C2=CC(<r>B2</r>)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(<r>B1</r>)=C1</cxsmi><stable>B1:hydrogen<n>chlorine<n>cyano<ns>B2:a bromine atom<n>CF3<ns>RB:H<n>CH3<n>CH(CH3)2</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.250000 1.299038 0.000000 0
M V30 2 C 1.500000 0.000000 0.000000 0
M V30 3 C 0.750000 -1.299038 0.000000 0
M V30 4 C -0.750000 -1.299038 0.000000 0
M V30 5 R -1.500000 -2.598076 0.000000 0 VAL=1
M V30 6 C -1.500000 0.000000 0.000000 0
M V30 7 C -0.750000 1.299038 0.000000 0
M V30 8 C -1.500000 2.598076 0.000000 0
M V30 9 O -3.000000 2.598076 0.000000 0
M V30 10 N -0.750000 3.897114 0.000000 0
M V30 11 R -1.500000 5.196152 0.000000 0 VAL=1
M V30 12 C 0.000000 0.000000 0.000000 0
M V30 13 N -0.750000 -1.299038 0.000000 0
M V30 14 C -2.250000 -1.299038 0.000000 0
M V30 15 O -3.000000 0.000000 0.000000 0
M V30 16 C -3.000000 -2.598076 0.000000 0
M V30 17 C -2.389895 -3.968394 0.000000 0
M V30 18 C -3.504612 -4.972090 0.000000 0
M V30 19 R -3.347820 -6.463873 0.000000 0 VAL=1
M V30 20 N -4.803650 -4.222090 0.000000 0
M V30 21 N -4.491783 -2.754869 0.000000 0
M V30 22 C -5.495479 -1.640152 0.000000 0
M V30 23 C -6.962700 -1.952019 0.000000 0
M V30 24 Cl -8.429922 -2.263887 0.000000 0
M V30 25 C -5.959004 -3.066736 0.000000 0
M V30 26 C -4.491783 -2.754869 0.000000 0
M V30 27 C -4.028257 -1.328284 0.000000 0
M V30 28 N -5.031953 -0.213567 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 2 4 6
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 2 8 9
M V30 9 1 8 10
M V30 10 1 10 11
M V30 11 2 7 12
M V30 12 1 12 13
M V30 13 1 13 14
M V30 14 2 14 15
M V30 15 1 14 16
M V30 16 2 16 17
M V30 17 1 17 18
M V30 18 1 18 19
M V30 19 2 18 20
M V30 20 1 20 21
M V30 21 1 21 22
M V30 22 2 22 23
M V30 23 1 23 24
M V30 24 1 23 25
M V30 25 2 25 26
M V30 26 1 26 27
M V30 27 2 27 28
M V30 28 1 12 2
M V30 29 1 21 16
M V30 30 1 28 22
M V30 END BOND
M V30 END CTAB
M END
| *NC(=O)C1=C(NC(=O)C2=CC(*)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(*)=C1 |$RB;;;;;;;;;;;;B2;;;;;;;;;;;;;;B1;$,| | *NC(=O)C1=C(NC(=O)C2=CC(*)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(*)=C1 |$RB;;;;;;;;;;;;B2;;;;;;;;;;;;;;B1;$,| | <r>RB</r>NC(=O)C1=C(NC(=O)C2=CC(<r>B2</r>)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(<r>B1</r>)=C1 | null | [
{
"bbox": [
0.1572265625,
0.36328125,
0.1845703125,
0.392578125
],
"text": "B1"
},
{
"bbox": [
0.4365234375,
0.4921875,
0.4560546875,
0.513671875
],
"text": "O"
},
{
"bbox": [
0.3310546875,
0.552734375,
0.3515625,
... | ||
6 | US9550902_23.png | <markush><cxsmi><r>Re</r>C(C)(C)CC|Sg:n:4:e:ht</cxsmi><stable>Re:hydrogen<n>methyl<ns>e:0-3</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.299038 3.348076 0.000000 0
M V30 2 C 0.549038 2.049038 0.000000 0
M V30 3 C 1.299038 0.750000 0.000000 0
M V30 4 C 2.598076 1.500000 0.000000 0
M V30 5 C 2.049038 -0.549038 0.000000 0
M V30 6 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 3 5
M V30 5 1 3 6
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(1 2) XBONDS=(2 1 2) XBHEAD=(1 1) XBCORR=(2 1 2) -
M V30 CONNECT=HT LABEL=e
M V30 END SGROUP
M V30 END CTAB
M END
| *C(C)(C)CC |$Re;;;;;$,Sg:n:4:e:ht:::,| | *C(C)(C)CC |$Re;;;;;$,Sg:n:4:e:ht:::,| | <r>Re</r>C(C)(C)CC|Sg:n:4:e:ht | null | [
{
"bbox": [
0.3720703125,
0.4326171875,
0.3828125,
0.443359375
],
"text": "e"
},
{
"bbox": [
0.4658203125,
0.4130859375,
0.4931640625,
0.43359375
],
"text": "Re"
},
{
"bbox": [
0.04296875,
0.5712890625,
0.955078125... | ||
7 | US10526338B2_17_c.png | <markush><cxsmi><r>R1</r>C.<r>R2</r>C.<r>R3</r>C(C)(C)C(CC(=O)O)NC1=C(F)C=<r>X</r>C(C2=CNC3=<r>Y</r>C=<r>Z</r>C=C23)=N1|m:1:23.24.25.26.27.28,m:3:14.15.17.18.19.29</cxsmi><stable>Y:N<ns>X:C<n>N<ns>Z:C<n>N<ns>R1:halogen<n>H<ns>R2:H<n>CN<ns>R3:heterocycle<n>OCH3</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C -6.228036 -4.932229 0.000000 0
M V30 2 C -7.231732 -6.046946 0.000000 0
M V30 3 C -8.346449 -5.043250 0.000000 0
M V30 4 R -8.235428 -7.161663 0.000000 0 VAL=1
M V30 5 C -6.117015 -7.050642 0.000000 0
M V30 6 C -6.428882 -8.517864 0.000000 0
M V30 7 C -7.855467 -8.981389 0.000000 0
M V30 8 O -8.167335 -10.448610 0.000000 0
M V30 9 O -8.970184 -7.977693 0.000000 0
M V30 10 N -4.690430 -6.587117 0.000000 0
M V30 11 C -4.378563 -5.119895 0.000000 0
M V30 12 C -4.066695 -3.652674 0.000000 0
M V30 13 F -3.271472 -3.597110 0.000000 0
M V30 14 C -5.181412 -2.648978 0.000000 0
M V30 15 R -3.754828 -2.185452 0.000000 0 VAL=3
M V30 16 C -2.640110 -3.189148 0.000000 0
M V30 17 N -2.951978 -4.656370 0.000000 0
M V30 18 C -1.213525 -2.725623 0.000000 0
M V30 19 C -0.000000 -3.607301 0.000000 0
M V30 20 N 1.213525 -2.725623 0.000000 0
M V30 21 C 0.750000 -1.299038 0.000000 0
M V30 22 R 1.500000 0.000000 0.000000 0 VAL=3
M V30 23 C 0.750000 1.299038 0.000000 0
M V30 24 R -0.750000 1.299038 0.000000 0 VAL=3
M V30 25 C -0.000000 -0.000000 0.000000 0
M V30 26 C -0.750000 -1.299038 0.000000 0
M V30 27 C 3.799038 0.750000 0.000000 0
M V30 28 R 2.500000 0.000000 0.000000 0 VAL=1
M V30 29 C 1.299038 3.049038 0.000000 0
M V30 30 R 0.000000 2.299038 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 2 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 2 7 9
M V30 9 1 5 10
M V30 10 1 10 11
M V30 11 2 11 12
M V30 12 1 12 13
M V30 13 1 12 14
M V30 14 2 14 15
M V30 15 1 15 16
M V30 16 2 16 17
M V30 17 1 16 18
M V30 18 2 18 19
M V30 19 1 19 20
M V30 20 1 20 21
M V30 21 2 21 22
M V30 22 1 22 23
M V30 23 2 23 24
M V30 24 1 24 25
M V30 25 2 25 26
M V30 26 1 27 28 ENDPTS=(6 23 22 24 21 26 25) ATTACH=ANY
M V30 27 1 29 30 ENDPTS=(6 15 14 16 17 11 12) ATTACH=ANY
M V30 28 1 17 11
M V30 29 1 26 18
M V30 30 1 26 21
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.*C(C)(C)C(CC(=O)O)NC1=C(F)C=*C(C2=CNC3=*C=*C=C32)=N1 |$R1;;R2;;R3;;;;;;;;;;;;;;X;;;;;;Y;;Z;;;$,m:1:25.24.26.23.28.27,m:3:18.17.19.29.14.15| | *C.*C.*C(C)(C)C(CC(=O)O)NC1=C(F)C=*C(C2=CNC3=*C=*C=C32)=N1 |$R1;;R2;;R3;;;;;;;;;;;;;;X;;;;;;Y;;Z;;;$,m:1:25.24.26.23.28.27,m:3:18.17.19.29.14.15| | <r>R1</r>C.<r>R2</r>C.<r>R3</r>C(C)(C)C(CC(=O)O)NC1=C(F)C=<r>X</r>C(C2=CNC3=<r>Y</r>C=<r>Z</r>C=C23)=N1|m:1:23.24.25.26.27.28,m:3:14.15.17.18.19.29 | null | [
{
"bbox": [
0.1123046875,
0.556640625,
0.146484375,
0.5859375
],
"text": "R1"
},
{
"bbox": [
0.177734375,
0.5,
0.1982421875,
0.5263671875
],
"text": "Z"
},
{
"bbox": [
0.240234375,
0.6123046875,
0.26171875,
0... | ||
8 | WO2002010163A1_23.png | <markush><cxsmi><r>R</r>C(=O)C(<r>L</r>)<r>R1</r></cxsmi><stable>R:described hereinabove<ns>R1:described hereinabove<ns>L:halogen<n>sulfonate</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.598076 3.000000 0.000000 0 VAL=1
M V30 6 O 0.000000 3.000000 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 2 4 6
M V30 END BOND
M V30 END CTAB
M END
| *C(=O)C(*)* |$R;;;;L;R1$,| | *C(=O)C(*)* |$R;;;;L;R1$,| | <r>R</r>C(=O)C(<r>L</r>)<r>R1</r> | null | [
{
"bbox": [
0.7705078125,
0.2890625,
0.7998046875,
0.3203125
],
"text": "R"
},
{
"bbox": [
0.822265625,
0.201171875,
0.8515625,
0.23046875
],
"text": "O"
},
{
"bbox": [
0.876953125,
0.3427734375,
0.9169921875,
... | ||
9 | WO2002010163A1_29_2.png | <markush><cxsmi><r>Z</r>C(=<r>Y</r>)SC(<r>R3</r>)(<r>R2</r>)C1=NC(<r>R1</r>)=C(<r>R</r>)O1</cxsmi><stable>R:alkyl<n>aryl<n>heteroaryl<ns>R1:hydrogen<n>alkyl<n>aryl<n>heteroaryl<ns>R2:hydrogen<n>alkyl<n>aryl<n>heteroaryl<ns>R3:hydrogen<n>alkyl<n>aryl<n>heteroaryl<ns>Y:O<n>S<n>NH<n>N-alkyl<n>N-aryl<n>N-acyl<ns>Z:hydrogen<n>alkyl<n>aryl<n>O-alkyl<n>O-aryl<n>S-alkyl<n>S-aryl<n>NH2<n>N-alkyl<n>N-aryl<n>N-acyl</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 14 0 0 0
M V30 BEGIN ATOM
M V30 1 R 6.525976 1.299038 0.000000 0 VAL=1
M V30 2 C 5.025976 1.299038 0.000000 0
M V30 3 R 4.275976 2.598076 0.000000 0 VAL=2
M V30 4 S 4.275976 0.000000 0.000000 0
M V30 5 C 2.775976 0.000000 0.000000 0
M V30 6 R 2.775976 1.500000 0.000000 0 VAL=1
M V30 7 R 2.775976 -1.500000 0.000000 0 VAL=1
M V30 8 C 1.275976 0.000000 0.000000 0
M V30 9 N 0.394298 1.213525 0.000000 0
M V30 10 C 0.394298 -0.286475 0.000000 0
M V30 11 R 1.607824 -1.168152 0.000000 0 VAL=1
M V30 12 C -1.032286 -0.750000 0.000000 0
M V30 13 R -2.245812 -1.631678 0.000000 0 VAL=1
M V30 14 O 0.394298 -1.213525 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 5 7
M V30 7 1 5 8
M V30 8 2 8 9
M V30 9 1 9 10
M V30 10 1 10 11
M V30 11 2 10 12
M V30 12 1 12 13
M V30 13 1 12 14
M V30 14 1 14 8
M V30 END BOND
M V30 END CTAB
M END
| *C(=*)SC(*)(*)C1=NC(*)=C(*)O1 |$Z;;Y;;;R3;R2;;;;R1;;R;$,| | *C(=*)SC(*)(*)C1=NC(*)=C(*)O1 |$Z;;Y;;;R3;R2;;;;R1;;R;$,| | <r>Z</r>C(=<r>Y</r>)SC(<r>R3</r>)(<r>R2</r>)C1=NC(<r>R1</r>)=C(<r>R</r>)O1 | null | [
{
"bbox": [
0.44140625,
0.25,
0.4638671875,
0.275390625
],
"text": "R1"
},
{
"bbox": [
0.4404296875,
0.3291015625,
0.4599609375,
0.3486328125
],
"text": "R"
},
{
"bbox": [
0.498046875,
0.267578125,
0.5126953125,
... | ||
10 | 06521785_9.png | <markush><cxsmi><r>R4</r>[N+]([H])(<r>R5</r>O[H])<r>R5</r>O[H]|Sg:n:6,7:x:ht,Sg:n:3,4:y:ht</cxsmi><stable>R4:C7-C24 alkyl<n>C2-C24 alkenyl—CH2—<ns>R5:a straight or branched chain C2-C4 alkylene<ns>x:1-50<ns>y:0-50</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 2 0 0
M V30 BEGIN ATOM
M V30 1 H 3.897114 3.750000 0.000000 0
M V30 2 O 2.598076 3.000000 0.000000 0
M V30 3 R 2.598076 1.500000 0.000000 0 VAL=2
M V30 4 N 1.299038 0.750000 0.000000 0 CHG=1 VAL=4
M V30 5 H 0.549038 2.049038 0.000000 0
M V30 6 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 7 R 2.049038 -0.549038 0.000000 0 VAL=2
M V30 8 O 3.549038 -0.549038 0.000000 0
M V30 9 H 4.299038 -1.848076 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 4 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(2 7 8) XBONDS=(2 6 8) XBHEAD=(1 6) XBCORR=(2 6 8) -
M V30 CONNECT=HT LABEL=x
M V30 2 SRU 0 ATOMS=(2 3 2) XBONDS=(2 3 1) XBHEAD=(1 3) XBCORR=(2 3 1) -
M V30 CONNECT=HT LABEL=y
M V30 END SGROUP
M V30 END CTAB
M END
| *[N+]([H])(*O[H])*O[H] |$R4;;;R5;;;R5;;$,,,Sg:n:6,7:x:ht:::,Sg:n:3,4:y:ht:::,| | *[N+]([H])(*O[H])*O[H] |$R4;;;R5;;;R5;;$,,,Sg:n:6,7:x:ht:::,Sg:n:3,4:y:ht:::,| | <r>R4</r>[N+]([H])(<r>R5</r>O[H])<r>R5</r>O[H]|Sg:n:6,7:x:ht,Sg:n:3,4:y:ht | null | [
{
"bbox": [
0.091796875,
0.2451171875,
0.1171875,
0.2705078125
],
"text": "H"
},
{
"bbox": [
0.208984375,
0.24609375,
0.259765625,
0.2763671875
],
"text": "R5O"
},
{
"bbox": [
0.271484375,
0.2626953125,
0.282226562... | ||
11 | 07083908_90_c.png | <markush><cxsmi><r>R</r>C.C1=CC2=C(C=C1)NN=N2|m:1:2.3.4.5.6.7</cxsmi><stable>R:a hydrogen atom<n>an alkyl group having 1 to 4 carbon atoms<n>an aryl group<n>a halogen atom<n>an amino group<n>a nitro group<n>an alkoxycarbonyl group<n>a substituted or non-substituted carboxy group<n>a sulfonic group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.302734 0.750000 0.000000 0
M V30 2 R 2.003696 0.000000 0.000000 0
M V30 3 N -0.620318 -0.688933 0.000000 0
M V30 4 N -0.463525 0.802850 0.000000 0
M V30 5 N 1.003696 1.114717 0.000000 0
M V30 6 C -0.000000 -0.000000 0.000000 0
M V30 7 C 0.750000 -1.299038 0.000000 0
M V30 8 C 0.064922 -1.150585 0.000000 0
M V30 9 C 0.540763 -0.715965 0.000000 0
M V30 10 C -0.633585 -0.738296 0.000000 0
M V30 11 C 0.268705 -0.198993 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2 ENDPTS=(6 8 7 6 9 10 11) ATTACH=ANY
M V30 2 1 3 4
M V30 3 2 4 5
M V30 4 1 5 6
M V30 5 2 6 7
M V30 6 1 7 8
M V30 7 2 8 9
M V30 8 1 9 10
M V30 9 2 10 11
M V30 10 1 7 3
M V30 11 1 11 6
M V30 END BOND
M V30 END CTAB
M END
| *C.C1=CC2=C(C=C1)NN=N2 |$R;;;;;;;;;;$,m:0:6.5.4.7.2.3| | *C.C1=CC2=C(C=C1)NN=N2 |$R;;;;;;;;;;$,m:0:6.5.4.7.2.3| | <r>R</r>C.C1=CC2=C(C=C1)NN=N2|m:1:2.3.4.5.6.7 | null | [
{
"bbox": [
0.279296875,
0.3564453125,
0.296875,
0.3798828125
],
"text": "R"
},
{
"bbox": [
0.5068359375,
0.3046875,
0.525390625,
0.322265625
],
"text": "N"
},
{
"bbox": [
0.5390625,
0.244140625,
0.5595703125,
... | ||
12 | 07083908_91.png | <markush><cxsmi><r>R1</r>C(<r>R2</r>)C(<r>X</r>)C#N</cxsmi><stable>R1:a hydroxyl group<n>a metal salt of a hydroxyl group<ns>R2:an alkyl group<n>an aryl group<ns>X:an electron withdrawing group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.598076 3.000000 0.000000 0 VAL=1
M V30 6 C 0.000000 3.000000 0.000000 0
M V30 7 N 0.000000 4.500000 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 3 6 7
M V30 END BOND
M V30 END CTAB
M END
| *C(*)C(*)C#N |$R1;;R2;;X;;$,| | *C(*)C(*)C#N |$R1;;R2;;X;;$,| | <r>R1</r>C(<r>R2</r>)C(<r>X</r>)C#N | null | [
{
"bbox": [
0.1298828125,
0.27734375,
0.15234375,
0.298828125
],
"text": "X"
},
{
"bbox": [
0.25,
0.2783203125,
0.2919921875,
0.30078125
],
"text": "CN"
},
{
"bbox": [
0.119140625,
0.4091796875,
0.1484375,
0.... | ||
13 | EP1337602B1_13_c.png | <markush><cxsmi><r>R1</r>C1(C<r>X</r><r>Y</r><r>Z</r><r>M</r><r>Z'</r><r>Y'</r><r>X'</r>CC2(<r>R2</r>)COC2)COC1</cxsmi><stable>R1:straight or branched C1-C4 alkyl<n>hydrogen<ns>R2:straight or branched C1-C4 alkyl<n>hydrogen<ns>X:oxygen<n>sulfur<n>a single covalent bond<n>-O-CO-<n>-CO-O-<n>-O-CO-O-<ns>X':oxygen<n>sulfur<n>a single covalent bond<n>-O-CO-<n>-CO-O-<n>-O-CO-O-<ns>Y:spacer groups having each independently 1 to 30 carbon atoms (linear or branched)<ns>Y':spacer groups having each independently 1 to 30 carbon atoms (linear or branched)<ns>Z:oxygen<n>sulfur<n>a single covalent bond<n>-O-CO-<n>-CO-O-<n>-O-CO-<n>O-<ns>Z':oxygen<n>sulfur<n>a single covalent bond<n>-O-CO-<n>-CO-O-<n>-O-CO-<n>O-<ns>M:any suitable mesogenic group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 R -12.159516 -2.973929 0.000000 0 VAL=1
M V30 2 C -12.547745 -4.422818 0.000000 0
M V30 3 C -11.098856 -4.811047 0.000000 0
M V30 4 R -10.038196 -3.750387 0.000000 0 VAL=2
M V30 5 R -8.589307 -4.138615 0.000000 0 VAL=2
M V30 6 R -7.528647 -3.077955 0.000000 0 VAL=2
M V30 7 R -6.079758 -3.466184 0.000000 0 VAL=2
M V30 8 R -5.019098 -2.405523 0.000000 0 VAL=2
M V30 9 R -3.570209 -2.793752 0.000000 0 VAL=2
M V30 10 R -2.509549 -1.733092 0.000000 0 VAL=2
M V30 11 C -1.060660 -2.121320 0.000000 0
M V30 12 C -0.000000 -1.060660 0.000000 0
M V30 13 R 1.060660 -2.121320 0.000000 0 VAL=1
M V30 14 C 1.060660 0.000000 0.000000 0
M V30 15 O 0.000000 1.060660 0.000000 0
M V30 16 C -1.060660 0.000000 0.000000 0
M V30 17 C -12.935973 -5.871707 0.000000 0
M V30 18 O -14.384862 -5.483478 0.000000 0
M V30 19 C -13.996633 -4.034590 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 9 10
M V30 10 1 10 11
M V30 11 1 11 12
M V30 12 1 12 13
M V30 13 1 12 14
M V30 14 1 14 15
M V30 15 1 15 16
M V30 16 1 2 17
M V30 17 1 17 18
M V30 18 1 18 19
M V30 19 1 19 2
M V30 20 1 16 12
M V30 END BOND
M V30 END CTAB
M END
| *C1(C*******CC2(*)COC2)COC1 |$R1;;;X;Y;Z;M;Z';Y';X';;;R2;;;;;;$,| | *C1(C*******CC2(*)COC2)COC1 |$R1;;;X;Y;Z;M;Z';Y';X';;;R2;;;;;;$,| | <r>R1</r>C1(C<r>X</r><r>Y</r><r>Z</r><r>M</r><r>Z'</r><r>Y'</r><r>X'</r>CC2(<r>R2</r>)COC2)COC1 | null | [
{
"bbox": [
0.083984375,
0.28515625,
0.1025390625,
0.3046875
],
"text": "O"
},
{
"bbox": [
0.181640625,
0.3291015625,
0.2060546875,
0.3525390625
],
"text": "R1"
},
{
"bbox": [
0.2216796875,
0.4091796875,
0.23730468... | ||
14 | EP1337602B1_14.png | <markush><cxsmi><r>R</r>C1=C(OC(=O)C2=CC=C(OCOCC3(C)COC3)C=C2)C=CC(OC(=O)C2=CC=C(OCOC3(C)COC3)C=C2)=C1|Sg:n:32:n:ht,Sg:n:11:n:ht</cxsmi><stable>R:methyl<ns>n:4-6</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 46 2 0 0
M V30 BEGIN ATOM
M V30 1 C 2.799038 -7.044229 0.000000 0
M V30 2 C 1.500000 -7.794229 0.000000 0
M V30 3 C 0.750000 -6.495191 0.000000 0
M V30 4 O 1.500000 -5.196152 0.000000 0
M V30 5 C 0.750000 -3.897114 0.000000 0
M V30 6 O 1.500000 -2.598076 0.000000 0
M V30 7 C 0.750000 -1.299038 0.000000 0
M V30 8 C 1.500000 0.000000 0.000000 0
M V30 9 C 0.000000 0.000000 0.000000 0
M V30 10 C -0.750000 1.299038 0.000000 0
M V30 11 C -1.500000 0.000000 0.000000 0
M V30 12 C -0.750000 -1.299038 0.000000 0
M V30 13 C -1.500000 2.598076 0.000000 0
M V30 14 O -0.750000 3.897114 0.000000 0
M V30 15 O -3.000000 2.598076 0.000000 0
M V30 16 C -4.100000 4.503332 0.000000 0
M V30 17 C -3.350000 4.589935 0.000000 0
M V30 18 R -3.750000 6.495191 0.000000 0 VAL=1
M V30 19 C -3.050000 3.897114 0.000000 0
M V30 20 C -3.606218 2.948076 0.000000 0
M V30 21 O -2.250000 1.299038 0.000000 0
M V30 22 C -3.000000 0.000000 0.000000 0
M V30 23 O -4.500000 0.000000 0.000000 0
M V30 24 C -2.250000 -1.299038 0.000000 0
M V30 25 C -0.750000 -1.299038 0.000000 0
M V30 26 C -1.500000 -2.598076 0.000000 0
M V30 27 C -0.750000 -3.897114 0.000000 0
M V30 28 O -0.000000 -5.196152 0.000000 0
M V30 29 C -0.750000 -6.495191 0.000000 0
M V30 30 O -0.000000 -7.794229 0.000000 0
M V30 31 C -0.750000 -9.093267 0.000000 0
M V30 32 C 0.328954 -10.135312 0.000000 0
M V30 33 C -2.049038 -8.343267 0.000000 0
M V30 34 O -2.799038 -9.642305 0.000000 0
M V30 35 C -1.500000 -10.392305 0.000000 0
M V30 36 C -2.250000 -3.897114 0.000000 0
M V30 37 C -3.000000 -2.598076 0.000000 0
M V30 38 C -4.150000 3.204294 0.000000 0
M V30 39 C -4.643782 3.547114 0.000000 0
M V30 40 C 0.200962 -8.544229 0.000000 0
M V30 41 O 0.950962 -9.843267 0.000000 0
M V30 42 C 2.250000 -9.093267 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 8 9
M V30 9 2 9 10
M V30 10 1 10 11
M V30 11 2 11 12
M V30 12 1 10 13
M V30 13 2 13 14
M V30 14 1 13 15
M V30 15 1 15 16
M V30 16 2 16 17
M V30 17 1 17 18
M V30 18 1 17 19
M V30 19 2 19 20
M V30 20 1 20 21
M V30 21 1 21 22
M V30 22 2 22 23
M V30 23 1 22 24
M V30 24 2 24 25
M V30 25 1 25 26
M V30 26 2 26 27
M V30 27 1 27 28
M V30 28 1 28 29
M V30 29 1 29 30
M V30 30 1 30 31
M V30 31 1 31 32
M V30 32 1 31 33
M V30 33 1 33 34
M V30 34 1 34 35
M V30 35 1 27 36
M V30 36 2 36 37
M V30 37 1 20 38
M V30 38 2 38 39
M V30 39 1 2 40
M V30 40 1 40 41
M V30 41 1 41 42
M V30 42 1 42 2
M V30 43 1 12 7
M V30 44 1 39 16
M V30 45 1 37 24
M V30 46 1 35 31
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(1 29) XBONDS=(2 28 29) XBHEAD=(1 28) XBCORR=(2 28 29) -
M V30 CONNECT=HT LABEL=n
M V30 2 SRU 0 ATOMS=(1 5) XBONDS=(2 4 5) XBHEAD=(1 4) XBCORR=(2 4 5) -
M V30 CONNECT=HT LABEL=n
M V30 END SGROUP
M V30 END CTAB
M END
| *C1=C(OC(=O)C2=CC=C(OCOCC3(C)COC3)C=C2)C=CC(OC(=O)C2=CC=C(OCOC3(C)COC3)C=C2)=C1 |$R;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,,,Sg:n:32:n:ht:::,Sg:n:11:n:ht:::,| | *C1=C(OC(=O)C2=CC=C(OCOCC3(C)COC3)C=C2)C=CC(OC(=O)C2=CC=C(OCOC3(C)COC3)C=C2)=C1 |$R;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,,,Sg:n:32:n:ht:::,Sg:n:11:n:ht:::,| | <r>R</r>C1=C(OC(=O)C2=CC=C(OCOCC3(C)COC3)C=C2)C=CC(OC(=O)C2=CC=C(OCOC3(C)COC3)C=C2)=C1|Sg:n:32:n:ht,Sg:n:11:n:ht | null | [
{
"bbox": [
0.0439453125,
0.41015625,
0.0595703125,
0.4296875
],
"text": "O"
},
{
"bbox": [
0.15625,
0.4560546875,
0.2578125,
0.4794921875
],
"text": "O(CH2)nO"
},
{
"bbox": [
0.4140625,
0.421875,
0.431640625,
... | ||
15 | EP12764969NWB2_43.png | <markush><cxsmi><r>R1</r><r>R2</r>OOP(=O)(O<r>M1</r>)O<r>M2</r>|Sg:n:1,2:n:ht</cxsmi><stable>R1:a hydrocarbon group<ns>R2:a hydrocarbon group<ns>M1:an alkali metal<ns>M2:an alkali metal<n>a hydrogen atom<n>a hydrocarbon group<n>a hydrocarbon group containing an oxygen atom(s)<ns>n:1-</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 1 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 O 1.299038 0.750000 0.000000 0
M V30 3 P 2.598076 -0.000000 0.000000 0
M V30 4 O 3.897114 -0.750000 0.000000 0
M V30 5 O 1.848076 -1.299038 0.000000 0
M V30 6 R 2.598076 -2.598076 0.000000 0 VAL=1
M V30 7 O 3.348076 1.299038 0.000000 0
M V30 8 O 4.848076 1.299038 0.000000 0
M V30 9 R 5.598076 2.598076 0.000000 0 VAL=2
M V30 10 R 7.098076 2.598076 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 3 5
M V30 5 1 5 6
M V30 6 1 3 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 9 10
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(2 9 8) XBONDS=(2 9 7) XBHEAD=(1 9) XBCORR=(2 9 7) -
M V30 CONNECT=HT LABEL=n
M V30 END SGROUP
M V30 END CTAB
M END
| **OOP(=O)(O*)O* |$R1;R2;;;;;;M1;;M2$,Sg:n:1,2:n:ht:::,| | **OOP(=O)(O*)O* |$R1;R2;;;;;;M1;;M2$,Sg:n:1,2:n:ht:::,| | <r>R1</r><r>R2</r>OOP(=O)(O<r>M1</r>)O<r>M2</r>|Sg:n:1,2:n:ht | null | [
{
"bbox": [
0.236328125,
0.41015625,
0.2666015625,
0.4365234375
],
"text": "R1"
},
{
"bbox": [
0.2998046875,
0.4091796875,
0.3271484375,
0.435546875
],
"text": "R2"
},
{
"bbox": [
0.349609375,
0.4130859375,
0.36718... | ||
16 | EP14750931NWB1_98.png | <markush><cxsmi><r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=C2O)N=CC=C3)C=C1|m:1:11.12.16.17.18.19,m:3:11.12.16.17.18.19</cxsmi><stable>Rc:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alkyl aryl<n>C1-C4alkyl heterocyclyl<n>C1-C4alkyl heteroaryl<n>C1-C4alkoxy aryl<n>C1-C4alkoxy heterocyclyl<n>C1-C4alkoxy heteroaryl<n>C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino<ns>Rd:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alkyl aryl<n>C1-C4alkyl heterocyclyl<n>C1-C4alkyl heteroaryl<n>C1-C4alkoxy aryl<n>C1-C4alkoxy heterocyclyl<n>C1-C4alkoxy heteroaryl<n>C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.750000 -3.897114 0.000000 0
M V30 2 C 0.488429 -0.681071 0.000000 0
M V30 3 C 0.844211 -0.729312 0.000000 0
M V30 4 C -0.000000 -0.000000 0.000000 0
M V30 5 C 0.750000 -1.299038 0.000000 0
M V30 6 C 1.500000 0.000000 0.000000 0
M V30 7 C 0.750000 1.299038 0.000000 0
M V30 8 C -0.750000 1.299038 0.000000 0
M V30 9 N -1.500000 0.000000 0.000000 0
M V30 10 C 0.514535 -1.005668 0.000000 0
M V30 11 C 1.441926 -1.446927 0.000000 0
M V30 12 C -0.000000 -0.000000 0.000000 0
M V30 13 N -1.500000 0.000000 0.000000 0
M V30 14 N -0.750000 1.299038 0.000000 0
M V30 15 C -1.500000 2.598076 0.000000 0
M V30 16 R -2.250000 3.897114 0.000000 0 VAL=1
M V30 17 C 0.000000 2.598076 0.000000 0
M V30 18 C 0.750000 1.299038 0.000000 0
M V30 19 C 3.799038 0.750000 0.000000 0
M V30 20 R 2.500000 0.000000 0.000000 0 VAL=1
M V30 21 C 6.098076 0.750000 0.000000 0
M V30 22 R 4.799038 0.000000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 1 7 8
M V30 8 2 8 9
M V30 9 1 5 10
M V30 10 2 10 11
M V30 11 1 11 12
M V30 12 2 12 13
M V30 13 1 13 14
M V30 14 2 14 15
M V30 15 1 15 16
M V30 16 1 15 17
M V30 17 2 17 18
M V30 18 1 19 20 ENDPTS=(6 9 8 4 7 5 6) ATTACH=ANY
M V30 19 1 21 22 ENDPTS=(6 7 5 6 9 8 4) ATTACH=ANY
M V30 20 1 11 2
M V30 21 1 18 12
M V30 22 1 9 4
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.*C1=NN=C(C2=CC3=C(C=C2O)N=CC=C3)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:16.17.12.18.11.19,m:3:18.11.19.16.17.12| | *C.*C.*C1=NN=C(C2=CC3=C(C=C2O)N=CC=C3)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:16.17.12.18.11.19,m:3:18.11.19.16.17.12| | <r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=C2O)N=CC=C3)C=C1|m:1:11.12.16.17.18.19,m:3:11.12.16.17.18.19 | null | [
{
"bbox": [
0.353515625,
0.4208984375,
0.3740234375,
0.443359375
],
"text": "Rd"
},
{
"bbox": [
0.375,
0.3837890625,
0.3974609375,
0.404296875
],
"text": "Rc"
},
{
"bbox": [
0.4052734375,
0.4482421875,
0.416015625,... | ||
17 | EP14750931NWB1_99.png | <markush><cxsmi><r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=CC=N3)C=C2O)C=C1|m:1:11.12.13.14.15.16,m:3:11.12.13.14.15.16</cxsmi><stable>Rc:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alkyl aryl<n>C1-C4alkyl heterocyclyl<n>C1-C4alkyl heteroaryl<n>C1-C4alkoxy aryl<n>C1-C4alkoxy heterocyclyl<n>C1-C4alkoxy heteroaryl<n>C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino<ns>Rd:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alkyl aryl<n>C1-C4alkyl heterocyclyl<n>C1-C4alkyl heteroaryl<n>C1-C4alkoxy aryl<n>C1-C4alkoxy heterocyclyl<n>C1-C4alkoxy heteroaryl<n>C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.750000 -3.897114 0.000000 0
M V30 2 C 0.488429 -0.681071 0.000000 0
M V30 3 C 0.844211 -0.729312 0.000000 0
M V30 4 C -0.000000 -0.000000 0.000000 0
M V30 5 C 0.750000 -1.299038 0.000000 0
M V30 6 C 0.514535 -1.005668 0.000000 0
M V30 7 C 1.441926 -1.446927 0.000000 0
M V30 8 C -0.000000 -0.000000 0.000000 0
M V30 9 N -1.500000 0.000000 0.000000 0
M V30 10 N -0.750000 1.299038 0.000000 0
M V30 11 C -1.500000 2.598076 0.000000 0
M V30 12 R -2.250000 3.897114 0.000000 0 VAL=1
M V30 13 C 0.000000 2.598076 0.000000 0
M V30 14 C 0.750000 1.299038 0.000000 0
M V30 15 N 1.500000 0.000000 0.000000 0
M V30 16 C 0.750000 1.299038 0.000000 0
M V30 17 C -0.750000 1.299038 0.000000 0
M V30 18 C -1.500000 0.000000 0.000000 0
M V30 19 C 3.799038 0.750000 0.000000 0
M V30 20 R 2.500000 0.000000 0.000000 0 VAL=1
M V30 21 C 6.098076 0.750000 0.000000 0
M V30 22 R 4.799038 0.000000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 1 7 8
M V30 8 2 8 9
M V30 9 1 9 10
M V30 10 2 10 11
M V30 11 1 11 12
M V30 12 1 11 13
M V30 13 2 13 14
M V30 14 1 5 15
M V30 15 2 15 16
M V30 16 1 16 17
M V30 17 2 17 18
M V30 18 1 19 20 ENDPTS=(6 5 15 17 18 16 4) ATTACH=ANY
M V30 19 1 21 22 ENDPTS=(6 17 18 16 4 5 15) ATTACH=ANY
M V30 20 1 7 2
M V30 21 1 14 8
M V30 22 1 18 4
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.*C1=NN=C(C2=CC3=C(C=CC=N3)C=C2O)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.16.14.13.15.12,m:3:14.13.15.12.11.16| | *C.*C.*C1=NN=C(C2=CC3=C(C=CC=N3)C=C2O)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.16.14.13.15.12,m:3:14.13.15.12.11.16| | <r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=CC=N3)C=C2O)C=C1|m:1:11.12.13.14.15.16,m:3:11.12.13.14.15.16 | null | [
{
"bbox": [
0.349609375,
0.4189453125,
0.373046875,
0.439453125
],
"text": "Rd"
},
{
"bbox": [
0.3701171875,
0.453125,
0.3916015625,
0.474609375
],
"text": "Rc"
},
{
"bbox": [
0.4013671875,
0.3916015625,
0.41601562... | ||
18 | EP14750931NWB1_99_2.png | <markush><cxsmi><r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=CN=C3)C=C2O)C=C1|m:1:11.12.13.14.15.16,m:3:11.12.13.14.15.16</cxsmi><stable>Rc:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alkyl aryl<n>C1-C4alkyl heterocyclyl<n>C1-C4alkyl heteroaryl<n>C1-C4alkoxy aryl<n>C1-C4alkoxy heterocyclyl<n>C1-C4alkoxy heteroaryl<n>C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino<ns>Rd:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alkyl aryl<n>C1-C4alkyl heterocyclyl<n>C1-C4alkyl heteroaryl<n>C1-C4alkoxy aryl<n>C1-C4alkoxy heterocyclyl<n>C1-C4alkoxy heteroaryl<n>C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.750000 -3.897114 0.000000 0
M V30 2 C 0.488429 -0.681071 0.000000 0
M V30 3 C 0.844211 -0.729312 0.000000 0
M V30 4 C -0.000000 -0.000000 0.000000 0
M V30 5 C 0.750000 -1.299038 0.000000 0
M V30 6 C 1.500000 0.000000 0.000000 0
M V30 7 N 0.750000 1.299038 0.000000 0
M V30 8 C -0.750000 1.299038 0.000000 0
M V30 9 C -1.500000 0.000000 0.000000 0
M V30 10 C 0.514535 -1.005668 0.000000 0
M V30 11 C 1.441926 -1.446927 0.000000 0
M V30 12 C -0.000000 -0.000000 0.000000 0
M V30 13 N -1.500000 0.000000 0.000000 0
M V30 14 N -0.750000 1.299038 0.000000 0
M V30 15 C -1.500000 2.598076 0.000000 0
M V30 16 R -2.250000 3.897114 0.000000 0 VAL=1
M V30 17 C 0.000000 2.598076 0.000000 0
M V30 18 C 0.750000 1.299038 0.000000 0
M V30 19 C 3.799038 0.750000 0.000000 0
M V30 20 R 2.500000 0.000000 0.000000 0 VAL=1
M V30 21 C 6.098076 0.750000 0.000000 0
M V30 22 R 4.799038 0.000000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 1 7 8
M V30 8 2 8 9
M V30 9 1 5 10
M V30 10 2 10 11
M V30 11 1 11 12
M V30 12 2 12 13
M V30 13 1 13 14
M V30 14 2 14 15
M V30 15 1 15 16
M V30 16 1 15 17
M V30 17 2 17 18
M V30 18 1 19 20 ENDPTS=(6 5 6 8 9 4 7) ATTACH=ANY
M V30 19 1 21 22 ENDPTS=(6 8 9 4 7 5 6) ATTACH=ANY
M V30 20 1 11 2
M V30 21 1 18 12
M V30 22 1 9 4
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.*C1=NN=C(C2=CC3=C(C=CN=C3)C=C2O)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.16.14.13.12.15,m:3:14.13.12.15.11.16| | *C.*C.*C1=NN=C(C2=CC3=C(C=CN=C3)C=C2O)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.16.14.13.12.15,m:3:14.13.12.15.11.16| | <r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=CN=C3)C=C2O)C=C1|m:1:11.12.13.14.15.16,m:3:11.12.13.14.15.16 | null | [
{
"bbox": [
0.373046875,
0.3798828125,
0.3916015625,
0.3974609375
],
"text": "Rd"
},
{
"bbox": [
0.3701171875,
0.4072265625,
0.380859375,
0.4208984375
],
"text": "N"
},
{
"bbox": [
0.359375,
0.453125,
0.3798828125,... | ||
19 | EP14750931NWB1_100.png | <markush><cxsmi><r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=C2O)N=CC=N3)C=C1|m:1:11.12.16.17.18.19,m:3:11.12.16.17.18.19</cxsmi><stable>Rc:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alkyl aryl<n>C1-C4alkyl heterocyclyl<n>C1-C4alkyl heteroaryl<n>C1-C4alkoxy aryl<n>C1-C4alkoxy heterocyclyl<n>C1-C4alkoxy heteroaryl<n>C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino<ns>Rd:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alkyl aryl<n>C1-C4alkyl heterocyclyl<n>C1-C4alkyl heteroaryl<n>C1-C4alkoxy aryl<n>C1-C4alkoxy heterocyclyl<n>C1-C4alkoxy heteroaryl<n>C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.750000 -3.897114 0.000000 0
M V30 2 C 0.488429 -0.681071 0.000000 0
M V30 3 C 0.844211 -0.729312 0.000000 0
M V30 4 C -0.000000 -0.000000 0.000000 0
M V30 5 C 0.750000 -1.299038 0.000000 0
M V30 6 C 0.514535 -1.005668 0.000000 0
M V30 7 C 1.441926 -1.446927 0.000000 0
M V30 8 C -0.000000 -0.000000 0.000000 0
M V30 9 N -1.500000 0.000000 0.000000 0
M V30 10 N -0.750000 1.299038 0.000000 0
M V30 11 C -1.500000 2.598076 0.000000 0
M V30 12 R -2.250000 3.897114 0.000000 0 VAL=1
M V30 13 C 0.000000 2.598076 0.000000 0
M V30 14 C 0.750000 1.299038 0.000000 0
M V30 15 N 1.500000 0.000000 0.000000 0
M V30 16 C 0.750000 1.299038 0.000000 0
M V30 17 C -0.750000 1.299038 0.000000 0
M V30 18 N -1.500000 0.000000 0.000000 0
M V30 19 C 3.799038 0.750000 0.000000 0
M V30 20 R 2.500000 0.000000 0.000000 0 VAL=1
M V30 21 C 6.098076 0.750000 0.000000 0
M V30 22 R 4.799038 0.000000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 1 7 8
M V30 8 2 8 9
M V30 9 1 9 10
M V30 10 2 10 11
M V30 11 1 11 12
M V30 12 1 11 13
M V30 13 2 13 14
M V30 14 1 5 15
M V30 15 2 15 16
M V30 16 1 16 17
M V30 17 2 17 18
M V30 18 1 19 20 ENDPTS=(6 5 15 17 4 18 16) ATTACH=ANY
M V30 19 1 21 22 ENDPTS=(6 17 4 18 16 5 15) ATTACH=ANY
M V30 20 1 7 2
M V30 21 1 14 8
M V30 22 1 18 4
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.*C1=NN=C(C2=CC3=C(C=C2O)N=CC=N3)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.19.17.12.16.18,m:3:17.12.16.18.11.19| | *C.*C.*C1=NN=C(C2=CC3=C(C=C2O)N=CC=N3)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.19.17.12.16.18,m:3:17.12.16.18.11.19| | <r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=C2O)N=CC=N3)C=C1|m:1:11.12.16.17.18.19,m:3:11.12.16.17.18.19 | null | [
{
"bbox": [
0.353515625,
0.388671875,
0.3779296875,
0.40234375
],
"text": "Rd"
},
{
"bbox": [
0.3896484375,
0.3935546875,
0.40234375,
0.4091796875
],
"text": "N"
},
{
"bbox": [
0.353515625,
0.4560546875,
0.37597656... | ||
20 | US6239192_9.png | <markush><cxsmi><r>R3</r>C.<r>R4</r>C.<r>R2</r>C1=CC=CC(<r>R1</r>)=C1C(=O)NC(=O)NC1=CC=CC=C1|m:1:18.19.20.21.22.23,m:3:18.19.20.21.22.23</cxsmi><stable>R1:halogen<ns>R2:hydrogen<n>halogen<ns>R3:hydrogen<n>halogen<n>C1-4-alkyl<ns>R4:halogen<n>1-5-halogeno-C1-4-alkyl<n>C1-4-alkoxy<n>1-5-halogeno-C1-4-alkoxy<n>C1-4-alkylthio<n>1-5-halogeno-C1-4-alkylthio<n>phenoxy<n>pyridyloxy</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.299038 0.750000 0.000000 0
M V30 2 R 4.000000 0.000000 0.000000 0 VAL=1
M V30 3 C 7.598076 0.750000 0.000000 0
M V30 4 R 6.299038 0.000000 0.000000 0 VAL=1
M V30 5 R 3.000000 0.000000 0.000000 0 VAL=1
M V30 6 C 1.500000 0.000000 0.000000 0
M V30 7 C -0.000000 0.000000 0.000000 0
M V30 8 C -0.750000 1.299038 0.000000 0
M V30 9 O -2.250000 1.299038 0.000000 0
M V30 10 N -0.000000 2.598076 0.000000 0
M V30 11 C -0.750000 3.897114 0.000000 0
M V30 12 O -2.250000 3.897114 0.000000 0
M V30 13 N 0.000000 5.196152 0.000000 0
M V30 14 C -0.750000 6.495191 0.000000 0
M V30 15 C 0.000000 7.794229 0.000000 0
M V30 16 C -0.750000 9.093267 0.000000 0
M V30 17 C -2.250000 9.093267 0.000000 0
M V30 18 C -3.000000 7.794229 0.000000 0
M V30 19 C -2.250000 6.495191 0.000000 0
M V30 20 C -0.750000 -1.299038 0.000000 0
M V30 21 R -0.000000 -2.598076 0.000000 0 VAL=1
M V30 22 C -1.500000 0.000000 0.000000 0
M V30 23 C -0.750000 1.299038 0.000000 0
M V30 24 C 0.750000 1.299038 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2 ENDPTS=(6 15 16 14 17 19 18) ATTACH=ANY
M V30 2 1 3 4 ENDPTS=(6 14 17 19 18 15 16) ATTACH=ANY
M V30 3 1 5 6
M V30 4 2 6 7
M V30 5 1 7 8
M V30 6 2 8 9
M V30 7 1 8 10
M V30 8 1 10 11
M V30 9 2 11 12
M V30 10 1 11 13
M V30 11 1 13 14
M V30 12 2 14 15
M V30 13 1 15 16
M V30 14 2 16 17
M V30 15 1 17 18
M V30 16 2 18 19
M V30 17 1 7 20
M V30 18 1 20 21
M V30 19 2 20 22
M V30 20 1 22 23
M V30 21 2 23 24
M V30 22 1 24 6
M V30 23 1 19 14
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.*C1=CC=CC(*)=C1C(=O)NC(=O)NC1=CC=CC=C1 |$R3;;R4;;R2;;;;;;R1;;;;;;;;;;;;;$,m:1:19.20.18.21.23.22,m:3:18.21.23.22.19.20| | *C.*C.*C1=CC=CC(*)=C1C(=O)NC(=O)NC1=CC=CC=C1 |$R3;;R4;;R2;;;;;;R1;;;;;;;;;;;;;$,m:1:19.20.18.21.23.22,m:3:18.21.23.22.19.20| | <r>R3</r>C.<r>R4</r>C.<r>R2</r>C1=CC=CC(<r>R1</r>)=C1C(=O)NC(=O)NC1=CC=CC=C1|m:1:18.19.20.21.22.23,m:3:18.19.20.21.22.23 | null | [
{
"bbox": [
0.26953125,
0.0439453125,
0.296875,
0.068359375
],
"text": "R1"
},
{
"bbox": [
0.26953125,
0.2646484375,
0.2998046875,
0.2939453125
],
"text": "R2"
},
{
"bbox": [
0.3330078125,
0.1591796875,
0.372070312... | ||
21 | US6495573_10.png | <markush><cxsmi><r>R4</r>C.<r>R5</r>C.<r>R1</r>C(<r>R2</r>)=CC1C(C(=O)OC(<r>R3</r>)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C|m:1:15.16.17.18.19.27,m:3:21.22.23.24.25.26</cxsmi><stable>R1:hydrogen<n>halogen<n>halogen-substituted alkyl<n>halogen-substituted phenyl<ns>R2:hydrogen<n>halogen<n>halogen-substituted alkyl<n>halogen-substituted phenyl<ns>R3:hydrogen<n>CN<ns>R4:hydrogen<n>halogen<ns>R5:hydrogen<n>halogen</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 31 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.026250 -4.907587 0.000000 0
M V30 2 C 6.549038 -4.647114 0.000000 0
M V30 3 C 6.036008 -6.056653 0.000000 0
M V30 4 C 6.549038 -3.147114 0.000000 0
M V30 5 C 7.299038 -1.848076 0.000000 0
M V30 6 C 6.549038 -0.549038 0.000000 0
M V30 7 R 7.299038 0.750000 0.000000 0 VAL=1
M V30 8 R 5.049038 -0.549038 0.000000 0 VAL=1
M V30 9 C 5.250000 -3.897114 0.000000 0
M V30 10 C 3.750000 -3.897114 0.000000 0
M V30 11 O 3.000000 -5.196152 0.000000 0
M V30 12 O 3.000000 -2.598076 0.000000 0
M V30 13 C 1.500000 -2.598076 0.000000 0
M V30 14 R 0.750000 -3.897114 0.000000 0 VAL=1
M V30 15 C 0.750000 -1.299038 0.000000 0
M V30 16 C 1.500000 0.000000 0.000000 0
M V30 17 C 0.750000 1.299038 0.000000 0
M V30 18 C -0.750000 1.299038 0.000000 0
M V30 19 C -1.500000 0.000000 0.000000 0
M V30 20 O -3.000000 0.000000 0.000000 0
M V30 21 C -3.750000 1.299038 0.000000 0
M V30 22 C -3.000000 2.598076 0.000000 0
M V30 23 C -3.750000 3.897114 0.000000 0
M V30 24 C -5.250000 3.897114 0.000000 0
M V30 25 C -6.000000 2.598076 0.000000 0
M V30 26 C -5.250000 1.299038 0.000000 0
M V30 27 C -0.750000 -1.299038 0.000000 0
M V30 28 C 1.299038 5.647114 0.000000 0
M V30 29 R 0.000000 4.897114 0.000000 0 VAL=1
M V30 30 C 1.299038 7.397114 0.000000 0
M V30 31 R 0.000000 6.647114 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 2 5 6
M V30 6 1 6 7
M V30 7 1 6 8
M V30 8 1 4 9
M V30 9 1 9 10
M V30 10 2 10 11
M V30 11 1 10 12
M V30 12 1 12 13
M V30 13 1 13 14
M V30 14 1 13 15
M V30 15 2 15 16
M V30 16 1 16 17
M V30 17 2 17 18
M V30 18 1 18 19
M V30 19 1 19 20
M V30 20 1 20 21
M V30 21 2 21 22
M V30 22 1 22 23
M V30 23 2 23 24
M V30 24 1 24 25
M V30 25 2 25 26
M V30 26 2 19 27
M V30 27 1 28 29 ENDPTS=(6 15 16 17 27 18 19) ATTACH=ANY
M V30 28 1 30 31 ENDPTS=(6 22 21 23 24 25 26) ATTACH=ANY
M V30 29 1 9 2
M V30 30 1 27 15
M V30 31 1 26 21
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.*C(*)=CC1C(C(=O)OC(*)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C |$R4;;R5;;R1;;R2;;;;;;;;R3;;;;;;;;;;;;;;;;$,m:1:15.16.17.27.18.19,m:3:22.21.23.24.25.26| | *C.*C.*C(*)=CC1C(C(=O)OC(*)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C |$R4;;R5;;R1;;R2;;;;;;;;R3;;;;;;;;;;;;;;;;$,m:1:15.16.17.27.18.19,m:3:22.21.23.24.25.26| | <r>R4</r>C.<r>R5</r>C.<r>R1</r>C(<r>R2</r>)=CC1C(C(=O)OC(<r>R3</r>)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C|m:1:15.16.17.18.19.27,m:3:21.22.23.24.25.26 | null | [
{
"bbox": [
0.099609375,
0.28125,
0.1279296875,
0.3076171875
],
"text": "R1"
},
{
"bbox": [
0.0966796875,
0.396484375,
0.1318359375,
0.4267578125
],
"text": "R2"
},
{
"bbox": [
0.3359375,
0.345703125,
0.3935546875,... | ||
22 | US6538013_36_c.png | <markush><cxsmi><r>Y</r>/<r>X</r>=C(\N(<r>R1</r>)<r>T</r>)N(<r>U</r>)C(=O)OC(<r>R2</r>)(<r>R2'</r>)OC(<r>R</r>)=O</cxsmi><stable>R1:pyridyl-substituted C1-C6alkyl<ns>X:CH<ns>Y:NO2<ns>T:hydrogen<n>C1-C6alkyl<ns>U:hydrogen<n>C1-C6alkyl<ns>R2:hydrogen<n>C1-C6alkyl<ns>R2':hydrogen<n>C1-C6alkyl<ns>R:C1-C20alkyl</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 R -0.750000 -1.299038 0.000000 0 VAL=1
M V30 2 R 0.000000 0.000000 0.000000 0 VAL=3
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 N 2.250000 -1.299038 0.000000 0
M V30 5 R 3.750000 -1.299038 0.000000 0 VAL=1
M V30 6 R 1.500000 -2.598076 0.000000 0 VAL=1
M V30 7 N 2.250000 1.299038 0.000000 0
M V30 8 R 3.750000 1.299038 0.000000 0 VAL=1
M V30 9 C 1.500000 2.598076 0.000000 0
M V30 10 O -0.000000 2.598076 0.000000 0
M V30 11 O 2.250000 3.897114 0.000000 0
M V30 12 C 1.500000 5.196152 0.000000 0
M V30 13 R 2.799038 5.946152 0.000000 0 VAL=1
M V30 14 R 0.200962 4.446152 0.000000 0 VAL=1
M V30 15 O 0.750000 6.495191 0.000000 0
M V30 16 C -0.750000 6.495191 0.000000 0
M V30 17 R -1.500000 7.794229 0.000000 0 VAL=1
M V30 18 O -1.500000 5.196152 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 3 7
M V30 7 1 7 8
M V30 8 1 7 9
M V30 9 2 9 10
M V30 10 1 9 11
M V30 11 1 11 12
M V30 12 1 12 13
M V30 13 1 12 14
M V30 14 1 12 15
M V30 15 1 15 16
M V30 16 1 16 17
M V30 17 2 16 18
M V30 END BOND
M V30 END CTAB
M END
| */*=C(\N(*)*)N(*)C(=O)OC(*)(*)OC(*)=O |$Y;X;;;R1;T;;U;;;;;R2;R2';;;R;$,| | */*=C(\N(*)*)N(*)C(=O)OC(*)(*)OC(*)=O |$Y;X;;;R1;T;;U;;;;;R2;R2';;;R;$,| | <r>Y</r>/<r>X</r>=C(\N(<r>R1</r>)<r>T</r>)N(<r>U</r>)C(=O)OC(<r>R2</r>)(<r>R2'</r>)OC(<r>R</r>)=O | null | [
{
"bbox": [
0.2529296875,
0.125,
0.27734375,
0.1474609375
],
"text": "R1"
},
{
"bbox": [
0.310546875,
0.15234375,
0.3291015625,
0.173828125
],
"text": "N"
},
{
"bbox": [
0.3134765625,
0.20703125,
0.3291015625,
... | ||
23 | US6995262_37_c.png | <markush><cxsmi><r>R</r><r>A</r>N<r>Y</r>CC|Sg:n:4:n:ht</cxsmi><stable>n:1-9<ns>Y:C=O<n>—SO2<ns>A:C=O<n>—SO2<ns>R:an optionally substituted alkyl or aryl radical</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.495191 0.750000 0.000000 0
M V30 2 C 5.196152 -0.000000 0.000000 0
M V30 3 R 3.897114 0.750000 0.000000 0 VAL=2
M V30 4 N 2.598076 -0.000000 0.000000 0
M V30 5 R 1.299038 0.750000 0.000000 0 VAL=2
M V30 6 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(1 2) XBONDS=(2 1 2) XBHEAD=(1 1) XBCORR=(2 1 2) -
M V30 CONNECT=HT LABEL=n
M V30 END SGROUP
M V30 END CTAB
M END
| **N*CC |$R;A;;Y;;$,Sg:n:4:n:ht:::,| | **N*CC |$R;A;;Y;;$,Sg:n:4:n:ht:::,| | <r>R</r><r>A</r>N<r>Y</r>CC|Sg:n:4:n:ht | null | [
{
"bbox": [
0.443359375,
0.279296875,
0.4560546875,
0.2978515625
],
"text": "n"
},
{
"bbox": [
0.4580078125,
0.318359375,
0.4775390625,
0.3427734375
],
"text": "Y"
},
{
"bbox": [
0.517578125,
0.2607421875,
0.535156... | ||
24 | US7847043B2_22.png | <markush><cxsmi><r>R1</r>[Bi](<r>R2</r>)C(<r>R3</r>)(<r>R4</r>)<r>R5</r></cxsmi><stable>R1:C1-C8 alkyl<n>aryl<n>substituted aryl<n>an aromatic heterocyclic group<ns>R2:C1-C8 alkyl<n>aryl<n>substituted aryl<n>an aromatic heterocyclic group<ns>R3:hydrogen atom<n>C1-C8 alkyl<ns>R4:hydrogen atom<n>C1-C8 alkyl<ns>R5:aryl<n>substituted aryl<n>an aromatic heterocyclic group<n>acyl<n>amido<n>oxycarbonyl<n>cyano</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.799038 2.250000 0.000000 0 VAL=1
M V30 6 R -0.200962 2.250000 0.000000 0 VAL=1
M V30 7 R 1.299038 3.750000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 4 7
M V30 END BOND
M V30 END CTAB
M END
| *[Bi](*)C(*)(*)* |$R1;;R2;;R3;R4;R5$,| | *[Bi](*)C(*)(*)* |$R1;;R2;;R3;R4;R5$,| | <r>R1</r>[Bi](<r>R2</r>)C(<r>R3</r>)(<r>R4</r>)<r>R5</r> | null | [
{
"bbox": [
0.349609375,
0.3330078125,
0.3798828125,
0.3642578125
],
"text": "R4"
},
{
"bbox": [
0.4248046875,
0.263671875,
0.4541015625,
0.2900390625
],
"text": "R3"
},
{
"bbox": [
0.423828125,
0.40234375,
0.45410... | ||
25 | US7847043B2_22_2.png | <markush><cxsmi><r>Z</r>[Bi](<r>R1</r>)<r>R2</r></cxsmi><stable>R1:as defined above<ns>R2:as defined above<ns>Z:a halogen atom<n>alkali metal</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 R 1.299038 2.250000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 END BOND
M V30 END CTAB
M END
| *[Bi](*)* |$Z;;R1;R2$,| | *[Bi](*)* |$Z;;R1;R2$,| | <r>Z</r>[Bi](<r>R1</r>)<r>R2</r> | null | [
{
"bbox": [
0.3837890625,
0.4052734375,
0.4072265625,
0.43359375
],
"text": "Z"
},
{
"bbox": [
0.4560546875,
0.4072265625,
0.4814453125,
0.4296875
],
"text": "Bi"
},
{
"bbox": [
0.5029296875,
0.33984375,
0.53515625... | ||
26 | US8076430B2_12_c.png | <markush><cxsmi><r>R1</r>[Bi](<r>R2</r>)<r>R3</r></cxsmi><stable>R1:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<n>a group represented by the formula (2)<ns>R2:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<n>a group represented by the formula (2)<ns>R3:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<n>a group represented by the formula (2)</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 R 1.299038 2.250000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 END BOND
M V30 END CTAB
M END
| *[Bi](*)* |$R1;;R2;R3$,| | *[Bi](*)* |$R1;;R2;R3$,| | <r>R1</r>[Bi](<r>R2</r>)<r>R3</r> | null | [
{
"bbox": [
0.408203125,
0.3408203125,
0.435546875,
0.3662109375
],
"text": "R3"
},
{
"bbox": [
0.4794921875,
0.34375,
0.5087890625,
0.369140625
],
"text": "Bi"
},
{
"bbox": [
0.5263671875,
0.283203125,
0.555664062... | ||
27 | US8076430B2_13.png | <markush><cxsmi><r>R7</r>C1=C(<r>R6</r>)C(<r>R5</r>)=C(SC)C(<r>R4</r>)=C1<r>R8</r></cxsmi><stable>R4:a C3-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R5:a C3-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R6:a hydrogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R7:a hydrogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R8:a hydrogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.750000 1.299038 0.000000 0
M V30 2 S 2.250000 1.299038 0.000000 0
M V30 3 C 0.800000 0.000000 0.000000 0
M V30 4 C 0.350000 -0.606218 0.000000 0
M V30 5 R -1.042046 1.078954 0.000000 0 VAL=1
M V30 6 C -0.400000 -0.692820 0.000000 0
M V30 7 R -2.250000 -1.299038 0.000000 0 VAL=1
M V30 8 C -0.700000 0.000000 0.000000 0
M V30 9 R 0.051550 -0.126557 0.000000 0 VAL=1
M V30 10 C -0.400000 0.692820 0.000000 0
M V30 11 R -2.250000 1.299038 0.000000 0 VAL=1
M V30 12 C 0.350000 0.606218 0.000000 0
M V30 13 R -0.413378 -1.441915 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 6 7
M V30 7 2 6 8
M V30 8 1 8 9
M V30 9 1 8 10
M V30 10 1 10 11
M V30 11 2 10 12
M V30 12 1 12 13
M V30 13 1 12 3
M V30 END BOND
M V30 END CTAB
M END
| *C1=C(*)C(*)=C(SC)C(*)=C1* |$R7;;;R6;;R5;;;;;R4;;R8$,| | *C1=C(*)C(*)=C(SC)C(*)=C1* |$R7;;;R6;;R5;;;;;R4;;R8$,| | <r>R7</r>C1=C(<r>R6</r>)C(<r>R5</r>)=C(SC)C(<r>R4</r>)=C1<r>R8</r> | null | [
{
"bbox": [
0.3642578125,
0.365234375,
0.380859375,
0.3896484375
],
"text": "S"
},
{
"bbox": [
0.4248046875,
0.240234375,
0.4599609375,
0.26953125
],
"text": "R5"
},
{
"bbox": [
0.5595703125,
0.240234375,
0.5927734... | ||
28 | US8076430B2_13_2.png | <markush><cxsmi><r>X</r>[Bi](<r>X</r>)<r>X</r></cxsmi><stable>X:halogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 R 1.299038 2.250000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 END BOND
M V30 END CTAB
M END
| *[Bi](*)* |$X;;X;X$,| | *[Bi](*)* |$X;;X;X$,| | <r>X</r>[Bi](<r>X</r>)<r>X</r> | null | [
{
"bbox": [
0.4091796875,
0.3876953125,
0.43359375,
0.4169921875
],
"text": "X"
},
{
"bbox": [
0.4833984375,
0.392578125,
0.5107421875,
0.4169921875
],
"text": "Bi"
},
{
"bbox": [
0.529296875,
0.3310546875,
0.55078... | ||
29 | US8076430B2_13_4.png | <markush><cxsmi><r>R10</r>[Bi](<r>R11</r>)C(<r>R12</r>)(<r>R13</r>)<r>R14</r></cxsmi><stable>R10:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<ns>R11:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<ns>R12:a hydrogen atom<n>a C1-C8 alkyl group<ns>R13:a hydrogen atom<n>a C1-C8 alkyl group<ns>R14:aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<n>an acyl group<n>an amido group<n>an oxycarbonyl group<n>a cyano group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.799038 2.250000 0.000000 0 VAL=1
M V30 6 R -0.200962 2.250000 0.000000 0 VAL=1
M V30 7 R 1.299038 3.750000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 4 7
M V30 END BOND
M V30 END CTAB
M END
| *[Bi](*)C(*)(*)* |$R10;;R11;;R12;R13;R14$,| | *[Bi](*)C(*)(*)* |$R10;;R11;;R12;R13;R14$,| | <r>R10</r>[Bi](<r>R11</r>)C(<r>R12</r>)(<r>R13</r>)<r>R14</r> | null | [
{
"bbox": [
0.3603515625,
0.3369140625,
0.4033203125,
0.365234375
],
"text": "R13"
},
{
"bbox": [
0.3935546875,
0.3623046875,
0.439453125,
0.39453125
],
"text": "R12"
},
{
"bbox": [
0.4287109375,
0.23828125,
0.4716... | ||
30 | US8076430B2_13_5.png | <markush><cxsmi><r>R15</r>[Te]C(<r>R12</r>)(<r>R13</r>)<r>R14</r></cxsmi><stable>R15:C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<ns>R12:a hydrogen atom<n>a C1-C8 alkyl group<ns>R13:a hydrogen atom<n>a C1-C8 alkyl group<ns>R14:an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<n>an acyl group<n>an amido group<n>an oxycarbonyl group<n>a cyano group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 R 2.598076 1.500000 0.000000 0 VAL=1
M V30 4 R 2.049038 -0.549038 0.000000 0 VAL=1
M V30 5 Te 0.549038 2.049038 0.000000 0 VAL=2
M V30 6 R 1.299038 3.348076 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 2 5
M V30 5 1 5 6
M V30 END BOND
M V30 END CTAB
M END
| *[Te]C(*)(*)* |$R15;;;R12;R13;R14$,| | *[Te]C(*)(*)* |$R15;;;R12;R13;R14$,| | <r>R15</r>[Te]C(<r>R12</r>)(<r>R13</r>)<r>R14</r> | null | [
{
"bbox": [
0.369140625,
0.365234375,
0.4091796875,
0.3916015625
],
"text": "R13"
},
{
"bbox": [
0.435546875,
0.2607421875,
0.4775390625,
0.2890625
],
"text": "R14"
},
{
"bbox": [
0.3994140625,
0.3896484375,
0.4453... | ||
31 | US20060078834A1_26_c.png | <markush><cxsmi><r>A12</r>C1=CC(=C(<r>R11</r>)C2=C([O-])C(=C(<r>Q11</r>)<r>R12</r>)C2=O)C=C(<r>A11</r>)<r>Z11</r>1</cxsmi><stable>R11:a hydrogen atom<n>a substituent<ns>R12:a hydrogen atom<n>a substituent<ns>Z11:O<n>S<n>N—R1<n>Se<n>Te<ns>Q11:a 6-membered heteocyclic group<ns>A11:a substituent<ns>A12:a substituent</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.361771 2.747927 0.000000 0 CHG=-1 VAL=1
M V30 2 C 3.018006 0.031188 0.000000 0
M V30 3 C 3.350000 0.606218 0.000000 0
M V30 4 C 2.250000 -1.299038 0.000000 0
M V30 5 R 2.836059 -2.679811 0.000000 0 VAL=1
M V30 6 C 0.750000 -1.299038 0.000000 0
M V30 7 C -0.000000 0.000000 0.000000 0
M V30 8 C 0.750000 1.299038 0.000000 0
M V30 9 R 1.500000 2.598076 0.000000 0 VAL=1
M V30 10 R -0.750000 1.299038 0.000000 0 VAL=2
M V30 11 C -1.500000 0.000000 0.000000 0
M V30 12 R -3.000000 0.000000 0.000000 0 VAL=1
M V30 13 C -0.750000 -1.299038 0.000000 0
M V30 14 C 3.018006 0.031188 0.000000 0
M V30 15 O 5.747927 -0.361771 0.000000 0
M V30 16 C 3.350000 0.606218 0.000000 0
M V30 17 C 2.250000 -1.299038 0.000000 0
M V30 18 R 3.152755 -2.496967 0.000000 0 VAL=1
M V30 19 R 0.794576 -1.661999 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 2 4 6 CFG=2
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 8 9
M V30 9 1 8 10
M V30 10 1 10 11
M V30 11 1 11 12
M V30 12 2 11 13
M V30 13 1 3 14
M V30 14 2 14 15
M V30 15 1 14 16
M V30 16 2 16 17 CFG=2
M V30 17 1 17 18
M V30 18 1 17 19
M V30 19 1 16 2
M V30 20 1 13 6
M V30 END BOND
M V30 END CTAB
M END
| *C1=CC(=C(*)C2=C([O-])C(=C(*)*)C2=O)C=C(*)*1 |$A12;;;;;R11;;;;;;Q11;R12;;;;;A11;Z11$,| | *C1=CC(=C(*)C2=C([O-])C(=C(*)*)C2=O)C=C(*)*1 |$A12;;;;;R11;;;;;;Q11;R12;;;;;A11;Z11$,| | <r>A12</r>C1=CC(=C(<r>R11</r>)C2=C([O-])C(=C(<r>Q11</r>)<r>R12</r>)C2=O)C=C(<r>A11</r>)<r>Z11</r>1 | null | [
{
"bbox": [
0.1953125,
0.1796875,
0.2373046875,
0.2109375
],
"text": "A11"
},
{
"bbox": [
0.1953125,
0.296875,
0.236328125,
0.3349609375
],
"text": "Z11"
},
{
"bbox": [
0.1884765625,
0.423828125,
0.2373046875,
... | ||
32 | US20060078834A1_28.png | <markush><cxsmi><r>R31</r>C1=C/C(=C(\<r>R11</r>)C2=C([O-])/C(=C(\<r>R12</r>)C3=CC(C4=CC=C(<r>X1</r>)C(<r>X2</r>)=C4)=[O+]C(<r>R31</r>)=C3)C2=O)C=C(C2=CC(<r>X2</r>)=C(<r>X1</r>)C=C2)O1</cxsmi><stable>R11:the same as in Formula (1)<ns>R12:the same as in Formula (1)<ns>X1:a halogen atom<ns>X2:a halogen atom<ns>R31:alkyl group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 44 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.975143 1.928650 0.000000 0 CHG=-1 VAL=1
M V30 2 C 2.611771 1.448889 0.000000 0
M V30 3 C 3.000000 -0.000000 0.000000 0
M V30 4 C 2.250000 -1.299038 0.000000 0
M V30 5 R 3.292046 -2.377992 0.000000 0 VAL=1
M V30 6 C 0.750000 -1.299038 0.000000 0
M V30 7 C 0.000000 0.000000 0.000000 0
M V30 8 C 0.750000 1.299038 0.000000 0
M V30 9 R 1.061456 2.032838 0.000000 0 VAL=1
M V30 10 O -0.750000 1.299038 0.000000 0
M V30 11 C -1.500000 0.000000 0.000000 0
M V30 12 C -0.750000 -1.299038 0.000000 0
M V30 13 C -3.000000 0.000000 0.000000 0
M V30 14 C -3.750000 1.299038 0.000000 0
M V30 15 C -4.500000 0.000000 0.000000 0
M V30 16 R -3.457954 -1.078954 0.000000 0 VAL=1
M V30 17 C -6.000000 0.000000 0.000000 0
M V30 18 R -7.500000 0.000000 0.000000 0 VAL=1
M V30 19 C -5.250000 -1.299038 0.000000 0
M V30 20 C -3.750000 -1.299038 0.000000 0
M V30 21 C 4.448889 0.388229 0.000000 0
M V30 22 O 5.747927 -0.361771 0.000000 0
M V30 23 C 3.000000 -0.000000 0.000000 0
M V30 24 C 2.250000 -1.299038 0.000000 0
M V30 25 R 0.794576 -1.661999 0.000000 0 VAL=1
M V30 26 C 3.000000 -2.598076 0.000000 0
M V30 27 C 2.250000 -3.897114 0.000000 0
M V30 28 C 3.000000 -5.196152 0.000000 0
M V30 29 O 4.500000 -5.196152 0.000000 0 CHG=1 VAL=3
M V30 30 C 5.250000 -3.897114 0.000000 0
M V30 31 R 6.750000 -3.897114 0.000000 0 VAL=1
M V30 32 C 4.500000 -2.598076 0.000000 0
M V30 33 C 2.250000 -6.495191 0.000000 0
M V30 34 C 0.750000 -6.495191 0.000000 0
M V30 35 C 1.500000 -7.794229 0.000000 0
M V30 36 C 0.750000 -9.093267 0.000000 0
M V30 37 R 0.000000 -10.392305 0.000000 0 VAL=1
M V30 38 C 2.250000 -9.093267 0.000000 0
M V30 39 R 3.000000 -10.392305 0.000000 0 VAL=1
M V30 40 C 3.000000 -7.794229 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 2 4 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 8 9
M V30 9 1 8 10
M V30 10 1 10 11
M V30 11 2 11 12
M V30 12 1 11 13
M V30 13 2 13 14
M V30 14 1 14 15
M V30 15 1 15 16
M V30 16 2 15 17
M V30 17 1 17 18
M V30 18 1 17 19
M V30 19 2 19 20
M V30 20 1 3 21
M V30 21 2 21 22
M V30 22 1 21 23
M V30 23 2 23 24
M V30 24 1 24 25
M V30 25 1 24 26
M V30 26 2 26 27
M V30 27 1 27 28
M V30 28 2 28 29
M V30 29 1 29 30
M V30 30 1 30 31
M V30 31 2 30 32
M V30 32 1 28 33
M V30 33 2 33 34
M V30 34 1 34 35
M V30 35 2 35 36
M V30 36 1 36 37
M V30 37 1 36 38
M V30 38 1 38 39
M V30 39 2 38 40
M V30 40 1 23 2
M V30 41 1 32 26
M V30 42 1 40 33
M V30 43 1 12 6
M V30 44 1 20 13
M V30 END BOND
M V30 END CTAB
M END
| *C1=C/C(=C(\*)C2=C([O-])/C(=C(\*)C3=CC(C4=CC=C(*)C(*)=C4)=[O+]C(*)=C3)C2=O)C=C(C2=CC(*)=C(*)C=C2)O1 |$R31;;;;;R11;;;;;;R12;;;;;;;;X1;;X2;;;;R31;;;;;;;;;X2;;X1;;;$,| | *C1=C/C(=C(\*)C2=C([O-])/C(=C(\*)C3=CC(C4=CC=C(*)C(*)=C4)=[O+]C(*)=C3)C2=O)C=C(C2=CC(*)=C(*)C=C2)O1 |$R31;;;;;R11;;;;;;R12;;;;;;;;X1;;X2;;;;R31;;;;;;;;;X2;;X1;;;$,| | <r>R31</r>C1=C/C(=C(\<r>R11</r>)C2=C([O-])/C(=C(\<r>R12</r>)C3=CC(C4=CC=C(<r>X1</r>)C(<r>X2</r>)=C4)=[O+]C(<r>R31</r>)=C3)C2=O)C=C(C2=CC(<r>X2</r>)=C(<r>X1</r>)C=C2)O1 | null | [
{
"bbox": [
0.0439453125,
0.1552734375,
0.07421875,
0.181640625
],
"text": "X1"
},
{
"bbox": [
0.1806640625,
0.1572265625,
0.2158203125,
0.18359375
],
"text": "X2"
},
{
"bbox": [
0.1494140625,
0.4541015625,
0.16894... | ||
33 | US20110217348A1_18.png | <markush><cxsmi><r>R2</r>C=C(<r>R1</r>)C(=O)O<r>R3</r></cxsmi><stable>R1:C1-to C10-alkyl<n>H<ns>R2:C1-to C10-alkyl<n>H<ns>R3:C1-to C10-alkyl<n>H</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 C 2.598076 -0.000000 0.000000 0
M V30 4 R 3.897114 0.750000 0.000000 0 VAL=1
M V30 5 C 1.299038 2.250000 0.000000 0
M V30 6 O 2.598076 3.000000 0.000000 0
M V30 7 O 0.000000 3.000000 0.000000 0
M V30 8 R 0.000000 4.500000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3 CFG=2
M V30 3 1 3 4
M V30 4 1 2 5
M V30 5 2 5 6
M V30 6 1 5 7
M V30 7 1 7 8
M V30 END BOND
M V30 END CTAB
M END
| *C=C(*)C(=O)O* |$R2;;;R1;;;;R3$,| | *C=C(*)C(=O)O* |$R2;;;R1;;;;R3$,| | <r>R2</r>C=C(<r>R1</r>)C(=O)O<r>R3</r> | null | [
{
"bbox": [
0.083984375,
0.3291015625,
0.1142578125,
0.3583984375
],
"text": "R2"
},
{
"bbox": [
0.1875,
0.2734375,
0.2099609375,
0.29296875
],
"text": "O"
},
{
"bbox": [
0.2939453125,
0.32421875,
0.349609375,
... | ||
34 | US20110217348A1_18_2.png | <markush><cxsmi>C<r>R4</r>C1C(=O)C(<r>R4</r>C)C(=O)C(<r>R4</r>C)C1=O|Sg:n:1,2,3,5,8,10,13,4,6,9,7,11,14: :ht</cxsmi><stable>R4:an alkylene or arylene residue</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.750000 -1.299038 0.000000 0
M V30 2 R 3.000000 0.000000 0.000000 0 VAL=2
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 C 0.750000 -1.299038 0.000000 0
M V30 5 O 1.500000 -2.598076 0.000000 0
M V30 6 C -0.750000 -1.299038 0.000000 0
M V30 7 R -1.500000 -2.598076 0.000000 0 VAL=2
M V30 8 C -3.000000 -2.598076 0.000000 0
M V30 9 C -1.500000 0.000000 0.000000 0
M V30 10 O -3.000000 0.000000 0.000000 0
M V30 11 C -0.750000 1.299038 0.000000 0
M V30 12 R -1.500000 2.598076 0.000000 0 VAL=2
M V30 13 C -0.750000 3.897114 0.000000 0
M V30 14 C 0.750000 1.299038 0.000000 0
M V30 15 O 1.500000 2.598076 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 4 6
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 1 6 9
M V30 9 2 9 10
M V30 10 1 9 11
M V30 11 1 11 12
M V30 12 1 12 13
M V30 13 1 11 14
M V30 14 2 14 15
M V30 15 1 14 3
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(13 2 3 4 6 9 11 14 5 7 10 8 12 15) -
M V30 XBONDS=(1 1) XBHEAD=(1 1) CONNECT=HT
M V30 END SGROUP
M V30 END CTAB
M END
| C*C1C(=O)C(*C)C(=O)C(*C)C1=O |$;R4;;;;;R4;;;;;R4;;;$,Sg:n:1,2,3,5,8,10,13,4,6,9,7,11,14: :ht:::,| | C*C1C(=O)C(*C)C(=O)C(*C)C1=O |$;R4;;;;;R4;;;;;R4;;;$,Sg:n:1,2,3,5,8,10,13,4,6,9,7,11,14: :ht:::,| | C<r>R4</r>C1C(=O)C(<r>R4</r>C)C(=O)C(<r>R4</r>C)C1=O|Sg:n:1,2,3,5,8,10,13,4,6,9,7,11,14: :ht | null | [
{
"bbox": [
0.1455078125,
0.529296875,
0.1845703125,
0.5625
],
"text": "R4"
},
{
"bbox": [
0.140625,
0.3525390625,
0.169921875,
0.3818359375
],
"text": "O"
},
{
"bbox": [
0.2998046875,
0.2568359375,
0.3427734375,
... | ||
35 | US20200041896A1_18.png | <markush><cxsmi><r>R32</r>O[Sn](<r>L</r>[Sn](O<r>R35</r>)(OC(<r>R34</r>)=O)OC(<r>R36</r>)=O)(OC(<r>R31</r>)=O)OC(<r>R33</r>)=O</cxsmi><stable>R31:a substituted or unsubstituted C1 to C10 alkyl group<n>a substituted or unsubstituted C3 to C20 cycloalkyll group<n>a substituted or unsubstituted C2 to C8 alkenyl group<n>a substituted or unsubstituted C2 to C8 alkynyl group<n>a substituted or unsubstituted C6 to C30 arylalkyl group<ns>R32:a substituted or unsubstituted C1 to C10 alkyl group<n>a substituted or unsubstituted C3 to C20 cycloalkyll group<n>a substituted or unsubstituted C2 to C8 alkenyl group<n>a substituted or unsubstituted C2 to C8 alkynyl group<n>a substituted or unsubstituted C6 to C30 arylalkyl group<ns>R33:a substituted or unsubstituted C1 to C10 alkyl group<n>a substituted or unsubstituted C3 to C20 cycloalkyll group<n>a substituted or unsubstituted C2 to C8 alkenyl group<n>a substituted or unsubstituted C2 to C8 alkynyl group<n>a substituted or unsubstituted C6 to C30 arylalkyl group<ns>R34:a substituted or unsubstituted C1 to C10 alkyl group<n>a substituted or unsubstituted C3 to C20 cycloalkyll group<n>a substituted or unsubstituted C2 to C8 alkenyl group<n>a substituted or unsubstituted C2 to C8 alkynyl group<n>a substituted or unsubstituted C6 to C30 arylalkyl group<ns>R35:a substituted or unsubstituted C1 to C10 alkyl group<n>a substituted or unsubstituted C3 to C20 cycloalkyll group<n>a substituted or unsubstituted C2 to C8 alkenyl group<n>a substituted or unsubstituted C2 to C8 alkynyl group<n>a substituted or unsubstituted C6 to C30 arylalkyl group<ns>R36:a substituted or unsubstituted C1 to C10 alkyl group<n>a substituted or unsubstituted C3 to C20 cycloalkyll group<n>a substituted or unsubstituted C2 to C8 alkenyl group<n>a substituted or unsubstituted C2 to C8 alkynyl group<n>a substituted or unsubstituted C6 to C30 arylalkyl group<ns>L:divalent linking group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 22 0 0 0
M V30 BEGIN ATOM
M V30 1 R -1.299038 2.250000 0.000000 0 VAL=1
M V30 2 C -0.000000 3.000000 0.000000 0
M V30 3 O -0.000000 4.500000 0.000000 0
M V30 4 O 1.299038 2.250000 0.000000 0
M V30 5 Sn 2.598076 3.000000 0.000000 0 VAL=4
M V30 6 O 3.348076 1.700962 0.000000 0
M V30 7 R 2.598076 0.401924 0.000000 0 VAL=1
M V30 8 O 1.848076 4.299038 0.000000 0
M V30 9 C 2.598076 5.598076 0.000000 0
M V30 10 R 1.848076 6.897114 0.000000 0 VAL=1
M V30 11 O 4.098076 5.598076 0.000000 0
M V30 12 R 3.897114 3.750000 0.000000 0 VAL=2
M V30 13 Sn 5.196152 3.000000 0.000000 0 VAL=4
M V30 14 O 6.495191 2.250000 0.000000 0
M V30 15 R 7.501774 2.677237 0.000000 0 VAL=1
M V30 16 O 4.446152 1.700962 0.000000 0
M V30 17 C 5.196152 0.401924 0.000000 0
M V30 18 R 4.446152 -0.897114 0.000000 0 VAL=1
M V30 19 O 6.696152 0.401924 0.000000 0
M V30 20 O 5.946152 4.299038 0.000000 0
M V30 21 C 7.446152 4.299038 0.000000 0
M V30 22 R 8.196152 5.598076 0.000000 0 VAL=1
M V30 23 O 8.104261 3.425748 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 1 5 8
M V30 8 1 8 9
M V30 9 1 9 10
M V30 10 2 9 11
M V30 11 1 5 12
M V30 12 1 12 13
M V30 13 1 13 14
M V30 14 1 14 15
M V30 15 1 13 16
M V30 16 1 16 17
M V30 17 1 17 18
M V30 18 2 17 19
M V30 19 1 13 20
M V30 20 1 20 21
M V30 21 1 21 22
M V30 22 2 21 23
M V30 END BOND
M V30 END CTAB
M END
| *O[Sn](*[Sn](O*)(OC(*)=O)OC(*)=O)(OC(*)=O)OC(*)=O |$R32;;;L;;;R35;;;R34;;;;R36;;;;R31;;;;R33;$,| | *O[Sn](*[Sn](O*)(OC(*)=O)OC(*)=O)(OC(*)=O)OC(*)=O |$R32;;;L;;;R35;;;R34;;;;R36;;;;R31;;;;R33;$,| | <r>R32</r>O[Sn](<r>L</r>[Sn](O<r>R35</r>)(OC(<r>R34</r>)=O)OC(<r>R36</r>)=O)(OC(<r>R31</r>)=O)OC(<r>R33</r>)=O | null | [
{
"bbox": [
0.1513671875,
0.13671875,
0.1884765625,
0.166015625
],
"text": "R31"
},
{
"bbox": [
0.212890625,
0.0498046875,
0.2353515625,
0.068359375
],
"text": "O"
},
{
"bbox": [
0.26953125,
0.1416015625,
0.2880859... | ||
36 | WO2000004894A2_34.png | <markush><cxsmi><r>M</r>OC(=O)CCC(NC(=O)CC(<r>R</r>)(<r>R1</r>)<r>R2</r>)C(N)=O|Sg:n:10:n:ht</cxsmi><stable>R:H<n>lower alkoxy (C1-6)<n>lower alkyl (C1-6)<ns>R1:H<n>lower alkoxy (C1-6)<n>lower alkyl (C1-6)<ns>R2:Formula II</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 1 0 0
M V30 BEGIN ATOM
M V30 1 N 9.093267 0.750000 0.000000 0
M V30 2 C 7.794229 -0.000000 0.000000 0
M V30 3 O 7.794229 -1.500000 0.000000 0
M V30 4 C 6.495191 0.750000 0.000000 0
M V30 5 C 5.196152 -0.000000 0.000000 0
M V30 6 C 3.897114 0.750000 0.000000 0
M V30 7 C 2.598076 -0.000000 0.000000 0
M V30 8 O 2.598076 -1.500000 0.000000 0
M V30 9 O 1.299038 0.750000 0.000000 0
M V30 10 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 11 N 6.495191 2.250000 0.000000 0
M V30 12 C 7.794229 3.000000 0.000000 0
M V30 13 O 9.093267 2.250000 0.000000 0
M V30 14 C 7.794229 4.500000 0.000000 0
M V30 15 C 9.093267 5.250000 0.000000 0
M V30 16 R 8.343267 6.549038 0.000000 0 VAL=1
M V30 17 R 9.843267 3.950962 0.000000 0 VAL=1
M V30 18 R 10.392305 6.000000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 7 9
M V30 9 1 9 10
M V30 10 1 4 11
M V30 11 1 11 12
M V30 12 2 12 13
M V30 13 1 12 14
M V30 14 1 14 15
M V30 15 1 15 16
M V30 16 1 15 17
M V30 17 1 15 18
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(1 14) XBONDS=(2 13 14) XBHEAD=(1 13) XBCORR=(2 13 14) -
M V30 CONNECT=HT LABEL=n
M V30 END SGROUP
M V30 END CTAB
M END
| *OC(=O)CCC(NC(=O)CC(*)(*)*)C(N)=O |$M;;;;;;;;;;;;R;R1;R2;;;$,Sg:n:10:n:ht:::,| | *OC(=O)CCC(NC(=O)CC(*)(*)*)C(N)=O |$M;;;;;;;;;;;;R;R1;R2;;;$,Sg:n:10:n:ht:::,| | <r>M</r>OC(=O)CCC(NC(=O)CC(<r>R</r>)(<r>R1</r>)<r>R2</r>)C(N)=O|Sg:n:10:n:ht | null | [
{
"bbox": [
0.109375,
0.41796875,
0.134765625,
0.4443359375
],
"text": "R2"
},
{
"bbox": [
0.19140625,
0.34375,
0.2109375,
0.3681640625
],
"text": "R"
},
{
"bbox": [
0.193359375,
0.48828125,
0.21875,
0.522460... | ||
37 | WO2020146194A1_22_c.png | <markush><cxsmi><r>R1</r>C1=NO<r>X</r>=C1C(=O)N[C@H](C1=CN2N=CC(C(<r>R2</r>)N3C[C@@H](C(F)(F)F)NC3=O)=CC2=N1)C1CCC(F)(F)CC1</cxsmi><stable>X:CH<n>N<ns>R1:-CH3<n>-CH2F<n>-CHF2<n>-CF3<n>-CH2CH3<n>-CH2CF3<n>-CH(CH3)2<n>-CH2CHF2<n>-CH2CH2F<n>-CF(CH3)2<n>-CF2CH3<n>-OCH3<ns>R2:-H<n>-CH2OCH3</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 43 0 0 0
M V30 BEGIN ATOM
M V30 1 F 7.735314 -0.084720 0.000000 0
M V30 2 C 6.521788 -0.966398 0.000000 0
M V30 3 F 7.403466 -2.179924 0.000000 0
M V30 4 F 5.640110 0.247127 0.000000 0
M V30 5 C 5.308263 -1.848076 0.000000 0
M V30 6 C 3.881678 -1.384551 0.000000 0
M V30 7 N 3.000000 -2.598076 0.000000 0
M V30 8 C 1.500000 -2.598076 0.000000 0
M V30 9 R 0.750000 -3.897114 0.000000 0 VAL=1
M V30 10 C 0.750000 -1.299038 0.000000 0
M V30 11 C 1.500000 0.000000 0.000000 0
M V30 12 C 0.750000 1.299038 0.000000 0
M V30 13 N 1.213525 2.725623 0.000000 0
M V30 14 C 0.000000 3.607301 0.000000 0
M V30 15 C -1.213525 2.725623 0.000000 0
M V30 16 N -0.750000 1.299038 0.000000 0
M V30 17 N -1.500000 0.000000 0.000000 0
M V30 18 C -0.750000 -1.299038 0.000000 0
M V30 19 C 0.000000 5.107301 0.000000 0
M V30 20 N -1.299038 5.857301 0.000000 0
M V30 21 C -1.299038 7.357301 0.000000 0
M V30 22 O 0.000000 8.107301 0.000000 0
M V30 23 C -2.598076 8.107301 0.000000 0
M V30 24 R -3.601772 9.222018 0.000000 0 VAL=3
M V30 25 O -2.851772 10.521056 0.000000 0
M V30 26 N -1.384551 10.209189 0.000000 0
M V30 27 C -2.754869 9.599084 0.000000 0
M V30 28 R -4.053907 10.349084 0.000000 0 VAL=1
M V30 29 C 1.299038 5.857301 0.000000 0
M V30 30 C 2.598076 5.107301 0.000000 0
M V30 31 C 3.897114 5.857301 0.000000 0
M V30 32 C 3.897114 7.357301 0.000000 0
M V30 33 F 4.410145 8.766840 0.000000 0
M V30 34 F 5.374326 7.096828 0.000000 0
M V30 35 C 2.598076 8.107301 0.000000 0
M V30 36 C 1.299038 7.357301 0.000000 0
M V30 37 C 3.881678 -3.811602 0.000000 0
M V30 38 O 3.418152 -5.238186 0.000000 0
M V30 39 N 5.308263 -3.348076 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 5 2 CFG=1
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 8 10
M V30 10 2 10 11
M V30 11 1 11 12
M V30 12 2 12 13
M V30 13 1 13 14
M V30 14 2 14 15
M V30 15 1 15 16
M V30 16 1 16 17
M V30 17 2 17 18
M V30 18 1 14 19
M V30 19 1 19 20 CFG=1
M V30 20 1 20 21
M V30 21 2 21 22
M V30 22 1 21 23
M V30 23 2 23 24
M V30 24 1 24 25
M V30 25 1 25 26
M V30 26 2 26 27
M V30 27 1 27 28
M V30 28 1 19 29
M V30 29 1 29 30
M V30 30 1 30 31
M V30 31 1 31 32
M V30 32 1 32 33
M V30 33 1 32 34
M V30 34 1 32 35
M V30 35 1 35 36
M V30 36 1 7 37
M V30 37 2 37 38
M V30 38 1 37 39
M V30 39 1 39 5
M V30 40 1 18 10
M V30 41 1 27 23
M V30 42 1 36 29
M V30 43 1 16 12
M V30 END BOND
M V30 END CTAB
M END
| *C1=NO*=C1C(=O)N[C@H](C1=CN2N=CC(C(*)N3C[C@@H](C(F)(F)F)NC3=O)=CC2=N1)C1CCC(F)(F)CC1 |$R1;;;;X;;;;;;;;;;;;;R2;;;;;;;;;;;;;;;;;;;;;$,| | *C1=NO*=C1C(=O)N[C@H](C1=CN2N=CC(C(*)N3C[C@@H](C(F)(F)F)NC3=O)=CC2=N1)C1CCC(F)(F)CC1 |$R1;;;;X;;;;;;;;;;;;;R2;;;;;;;;;;;;;;;;;;;;;$,| | <r>R1</r>C1=NO<r>X</r>=C1C(=O)N[C@H](C1=CN2N=CC(C(<r>R2</r>)N3C[C@@H](C(F)(F)F)NC3=O)=CC2=N1)C1CCC(F)(F)CC1 | null | [
{
"bbox": [
0.2177734375,
0.22265625,
0.234375,
0.244140625
],
"text": "O"
},
{
"bbox": [
0.244140625,
0.1875,
0.259765625,
0.2060546875
],
"text": "N"
},
{
"bbox": [
0.326171875,
0.158203125,
0.349609375,
0.... | ||
38 | US6239192_9_2.png | <markush><cxsmi><r>R1</r>NC1=NC(N<r>R2</r>)=NC(N<r>R3</r>)=N1</cxsmi><stable>R1:cyclopropyl<n>isopropyl<ns>R2:hydrogen<n>halogen<n>C1-C12-alkylcarbonyl<n>cyclopropylcarbonyl<n>C1-C12-alkylcarbamoyl<n>C1-C12-alkylthiocarbamoyl<n>C2-C6-alkenylcarbamoyl<ns>R3:hydrogen<n>C1-C12-alkyl<n>cyclopropyl<n>C2-C6-alkenyl<n>C1-C12-alkylcarbonyl<n>cyclopropylcarbonyl<n>C1-C12-alkylcarbamoyl<n>C1-C12-alkylthiocarbamoyl<n>C2-C6-alkenylcarbamoyl</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 R 3.750000 -1.299038 0.000000 0 VAL=1
M V30 2 N 3.000000 0.000000 0.000000 0
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 N 0.750000 -1.299038 0.000000 0
M V30 5 C -0.750000 -1.299038 0.000000 0
M V30 6 N -1.500000 -2.598076 0.000000 0
M V30 7 R -3.000000 -2.598076 0.000000 0 VAL=1
M V30 8 N -1.500000 0.000000 0.000000 0
M V30 9 C -0.750000 1.299038 0.000000 0
M V30 10 N -1.500000 2.598076 0.000000 0
M V30 11 R -0.750000 3.897114 0.000000 0 VAL=1
M V30 12 N 0.750000 1.299038 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 2 5 8
M V30 8 1 8 9
M V30 9 1 9 10
M V30 10 1 10 11
M V30 11 2 9 12
M V30 12 1 12 3
M V30 END BOND
M V30 END CTAB
M END
| *NC1=NC(N*)=NC(N*)=N1 |$R1;;;;;;R2;;;;R3;$,| | *NC1=NC(N*)=NC(N*)=N1 |$R1;;;;;;R2;;;;R3;$,| | <r>R1</r>NC1=NC(N<r>R2</r>)=NC(N<r>R3</r>)=N1 | null | [
{
"bbox": [
0.1298828125,
0.3505859375,
0.1591796875,
0.37890625
],
"text": "R2"
},
{
"bbox": [
0.205078125,
0.3466796875,
0.2490234375,
0.3720703125
],
"text": "N"
},
{
"bbox": [
0.2626953125,
0.248046875,
0.28613... | ||
39 | US6444415_41.png | <markush><cxsmi><r>R''</r>C1=CC(<r>R'</r>)=C(O)C(C(<r>R</r>)C2=C(O)C(<r>R'</r>)=CC(<r>R''</r>)=C2)=C1</cxsmi><stable>R:a hydrogen atom<n>an alkyl group having from 1 to 10 carbon atoms<ns>R':an alkyl group having from 1 to 5 carbon atoms<ns>R'':an alkyl group having from 1 to 5 carbon atoms</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 21 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.402755 1.197929 0.000000 0
M V30 2 C 0.800000 0.000000 0.000000 0
M V30 3 C 0.350000 -0.606218 0.000000 0
M V30 4 C -0.400000 -0.692820 0.000000 0
M V30 5 C -0.700000 0.000000 0.000000 0
M V30 6 R 0.051550 -0.126557 0.000000 0 VAL=1
M V30 7 C -0.400000 0.692820 0.000000 0
M V30 8 C 0.350000 0.606218 0.000000 0
M V30 9 R -0.413378 -1.441915 0.000000 0 VAL=1
M V30 10 C -0.750000 1.299038 0.000000 0
M V30 11 R -2.250000 1.299038 0.000000 0 VAL=1
M V30 12 C -0.000000 2.598076 0.000000 0
M V30 13 C -0.750000 3.897114 0.000000 0
M V30 14 C 0.000000 5.196152 0.000000 0
M V30 15 R -0.750000 6.495191 0.000000 0 VAL=1
M V30 16 C 1.500000 5.196152 0.000000 0
M V30 17 C 0.750000 3.897114 0.000000 0
M V30 18 R -0.705424 4.260076 0.000000 0 VAL=1
M V30 19 C 1.500000 2.598076 0.000000 0
M V30 20 O 2.402755 1.400147 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 1 5 7
M V30 7 2 7 8
M V30 8 1 8 9
M V30 9 1 3 10
M V30 10 1 10 11
M V30 11 1 10 12
M V30 12 2 12 13
M V30 13 1 13 14
M V30 14 1 14 15
M V30 15 2 14 16
M V30 16 1 16 17
M V30 17 1 17 18
M V30 18 2 17 19
M V30 19 1 19 20
M V30 20 1 8 2
M V30 21 1 19 12
M V30 END BOND
M V30 END CTAB
M END
| *C1=CC(*)=C(O)C(C(*)C2=C(O)C(*)=CC(*)=C2)=C1 |$R'';;;;R';;;;;R;;;;;R';;;R'';;$,| | *C1=CC(*)=C(O)C(C(*)C2=C(O)C(*)=CC(*)=C2)=C1 |$R'';;;;R';;;;;R;;;;;R';;;R'';;$,| | <r>R''</r>C1=CC(<r>R'</r>)=C(O)C(C(<r>R</r>)C2=C(O)C(<r>R'</r>)=CC(<r>R''</r>)=C2)=C1 | null | [
{
"bbox": [
0.158203125,
0.3203125,
0.1826171875,
0.34375
],
"text": "R'"
},
{
"bbox": [
0.2763671875,
0.2568359375,
0.3193359375,
0.27734375
],
"text": "O"
},
{
"bbox": [
0.27734375,
0.5224609375,
0.30859375,
... | ||
40 | US6538013_36.png | <markush><cxsmi><r>R</r>C(=O)OC(<r>R2'</r>)(<r>R2</r>)OC(=O)N(<r>U</r>)/C(=C/N(=O)=O)N(<r>T</r>)<r>R1</r></cxsmi><stable>R:C1-C20alkyl<ns>T:hydrogen<n>methyl<n>ethyl<ns>U:hydrogen<n>methyl<n>ethyl<ns>R2:hydrogen<n>C1-C6alkyl<ns>R2':hydrogen<n>C1-C6alkyl</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 19 0 0 0
M V30 BEGIN ATOM
M V30 1 R -2.250000 1.299038 0.000000 0 VAL=1
M V30 2 N -0.750000 1.299038 0.000000 0
M V30 3 R 0.000000 2.598076 0.000000 0 VAL=1
M V30 4 C 0.000000 0.000000 0.000000 0
M V30 5 C 1.500000 0.000000 0.000000 0
M V30 6 N 2.250000 1.299038 0.000000 0
M V30 7 O 3.750000 1.299038 0.000000 0
M V30 8 O 1.500000 2.598076 0.000000 0
M V30 9 N -0.750000 -1.299038 0.000000 0
M V30 10 R -2.250000 -1.299038 0.000000 0 VAL=1
M V30 11 C 0.000000 -2.598076 0.000000 0
M V30 12 O 1.500000 -2.598076 0.000000 0
M V30 13 O -0.750000 -3.897114 0.000000 0
M V30 14 C 0.000000 -5.196152 0.000000 0
M V30 15 R -1.299038 -5.946152 0.000000 0 VAL=1
M V30 16 R 1.299038 -4.446152 0.000000 0 VAL=1
M V30 17 O 0.750000 -6.495191 0.000000 0
M V30 18 C 2.250000 -6.495191 0.000000 0
M V30 19 R 3.000000 -7.794229 0.000000 0 VAL=1
M V30 20 O 3.000000 -5.196152 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 2 6 8
M V30 8 1 4 9
M V30 9 1 9 10
M V30 10 1 9 11
M V30 11 2 11 12
M V30 12 1 11 13
M V30 13 1 13 14
M V30 14 1 14 15
M V30 15 1 14 16
M V30 16 1 14 17
M V30 17 1 17 18
M V30 18 1 18 19
M V30 19 2 18 20
M V30 END BOND
M V30 END CTAB
M END
| *C(=O)OC(*)(*)OC(=O)N(*)/C(=C/N(=O)=O)N(*)* |$R;;;;;R2';R2;;;;;U;;;;;;;T;R1$,| | *C(=O)OC(*)(*)OC(=O)N(*)/C(=C/N(=O)=O)N(*)* |$R;;;;;R2';R2;;;;;U;;;;;;;T;R1$,| | <r>R</r>C(=O)OC(<r>R2'</r>)(<r>R2</r>)OC(=O)N(<r>U</r>)/C(=C/N(=O)=O)N(<r>T</r>)<r>R1</r> | null | [
{
"bbox": [
0.2578125,
0.041015625,
0.30859375,
0.064453125
],
"text": "O2N"
},
{
"bbox": [
0.2255859375,
0.130859375,
0.2509765625,
0.16015625
],
"text": "R1"
},
{
"bbox": [
0.2890625,
0.1640625,
0.30859375,
... | ||
41 | US8076430B2_13_3.png | <markush><cxsmi><r>Y</r>SC1=C(<r>R5</r>)C(<r>R6</r>)=C(<r>R7</r>)C(<r>R8</r>)=C1<r>R4</r></cxsmi><stable>Y:hydrogen atom or an alkali metal<ns>R4:a C3-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R5:a C3-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R6:a hydrogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R7:a hydrogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R8:a hydrogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 R 3.750000 1.299038 0.000000 0 VAL=1
M V30 2 S 2.250000 1.299038 0.000000 0
M V30 3 C 0.800000 0.000000 0.000000 0
M V30 4 C 0.350000 -0.606218 0.000000 0
M V30 5 R -1.042046 1.078954 0.000000 0 VAL=1
M V30 6 C -0.400000 -0.692820 0.000000 0
M V30 7 R -2.250000 -1.299038 0.000000 0 VAL=1
M V30 8 C -0.700000 0.000000 0.000000 0
M V30 9 R 0.051550 -0.126557 0.000000 0 VAL=1
M V30 10 C -0.400000 0.692820 0.000000 0
M V30 11 R -2.250000 1.299038 0.000000 0 VAL=1
M V30 12 C 0.350000 0.606218 0.000000 0
M V30 13 R -0.413378 -1.441915 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 6 7
M V30 7 2 6 8
M V30 8 1 8 9
M V30 9 1 8 10
M V30 10 1 10 11
M V30 11 2 10 12
M V30 12 1 12 13
M V30 13 1 12 3
M V30 END BOND
M V30 END CTAB
M END
| *SC1=C(*)C(*)=C(*)C(*)=C1* |$Y;;;;R5;;R6;;R7;;R8;;R4$,| | *SC1=C(*)C(*)=C(*)C(*)=C1* |$Y;;;;R5;;R6;;R7;;R8;;R4$,| | <r>Y</r>SC1=C(<r>R5</r>)C(<r>R6</r>)=C(<r>R7</r>)C(<r>R8</r>)=C1<r>R4</r> | null | [
{
"bbox": [
0.298828125,
0.349609375,
0.318359375,
0.3779296875
],
"text": "Y"
},
{
"bbox": [
0.369140625,
0.349609375,
0.384765625,
0.376953125
],
"text": "S"
},
{
"bbox": [
0.4326171875,
0.2314453125,
0.462890625... | ||
42 | US9372402B2_19.png | <markush><cxsmi><r>R1</r>C.<r>R2</r>C.C1=CN=C(C2=NC=CC=C2)C=C1|m:1:4.5.6.7.14.15,m:3:8.9.10.11.12.13</cxsmi><stable>R1:one substituent<n>two substituent<n>three substituent<ns>R2:one substituent<n>two substituent<n>three substituent</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.299038 3.049038 0.000000 0
M V30 2 R 0.000000 2.299038 0.000000 0 VAL=1
M V30 3 C 1.299038 4.799038 0.000000 0
M V30 4 R 0.000000 4.049038 0.000000 0 VAL=1
M V30 5 C 1.500000 0.000000 0.000000 0
M V30 6 C 0.750000 -1.299038 0.000000 0
M V30 7 N -0.750000 -1.299038 0.000000 0
M V30 8 C -0.000000 -0.000000 0.000000 0
M V30 9 C -0.750000 1.299038 0.000000 0
M V30 10 C 0.750000 1.299038 0.000000 0
M V30 11 C 1.500000 -0.000000 0.000000 0
M V30 12 N 2.250000 -1.299038 0.000000 0
M V30 13 C 3.750000 -1.299038 0.000000 0
M V30 14 C 4.500000 -0.000000 0.000000 0
M V30 15 C 3.750000 1.299038 0.000000 0
M V30 16 C 2.250000 1.299038 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2 ENDPTS=(6 5 6 10 7 8 9) ATTACH=ANY
M V30 2 1 3 4 ENDPTS=(6 16 11 12 13 15 14) ATTACH=ANY
M V30 3 2 5 6
M V30 4 1 6 7
M V30 5 2 7 8
M V30 6 1 8 9
M V30 7 2 9 10
M V30 8 1 8 11
M V30 9 2 11 12
M V30 10 1 12 13
M V30 11 2 13 14
M V30 12 1 14 15
M V30 13 2 15 16
M V30 14 1 10 5
M V30 15 1 16 11
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.C1=CN=C(C2=NC=CC=C2)C=C1 |$R1;;R2;;;;;;;;;;;;;$,m:1:4.5.15.6.7.14,m:3:13.8.9.10.12.11| | *C.*C.C1=CN=C(C2=NC=CC=C2)C=C1 |$R1;;R2;;;;;;;;;;;;;$,m:1:4.5.15.6.7.14,m:3:13.8.9.10.12.11| | <r>R1</r>C.<r>R2</r>C.C1=CN=C(C2=NC=CC=C2)C=C1|m:1:4.5.6.7.14.15,m:3:8.9.10.11.12.13 | null | [
{
"bbox": [
0.0849609375,
0.181640625,
0.11328125,
0.208984375
],
"text": "R1"
},
{
"bbox": [
0.2177734375,
0.2958984375,
0.23828125,
0.3193359375
],
"text": "N"
},
{
"bbox": [
0.3583984375,
0.2958984375,
0.3769531... | ||
43 | US20210149301A1_106.png | <markush><cxsmi>*<r>R21</r>.<r>RA</r>C(C)(<r>YA</r>C1=CC=CC=C1)C([H])([H])C.*O|Sg:n:17:b:ht,Sg:n:1:c:ht,Sg:n:13,12,14,3,2,5,6,7,8,9,10,11: :ht,m:16:6.7.8.9.10.11,m:0:6.7.8.9.10.11</cxsmi><stable>RA:hydrogen<n>methyl<ns>YA:a single bond<n>a ester bond<ns>R21:fluorine<n>iodine<n>a C1-C10 hydrocarbyl group<ns>b:1-5<ns>c:0-4</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 16 3 0 0
M V30 BEGIN ATOM
M V30 1 H 4.299038 0.750000 0.000000 0
M V30 2 C 5.049038 -0.549038 0.000000 0
M V30 3 H 5.799038 -1.848076 0.000000 0
M V30 4 C 6.348076 0.200962 0.000000 0
M V30 5 C 3.750000 -1.299038 0.000000 0
M V30 6 C 2.450962 -2.049038 0.000000 0
M V30 7 R 4.500000 -2.598076 0.000000 0 VAL=1
M V30 8 R 3.000000 0.000000 0.000000 0 VAL=2
M V30 9 C 1.500000 0.000000 0.000000 0
M V30 10 C 0.750000 -1.299038 0.000000 0
M V30 11 C -0.750000 -1.299038 0.000000 0
M V30 12 C -1.500000 0.000000 0.000000 0
M V30 13 C -0.750000 1.299038 0.000000 0
M V30 14 C 0.750000 1.299038 0.000000 0
M V30 15 A 0.000000 2.299038 0.000000 0
M V30 16 O 1.299038 3.049038 0.000000 0
M V30 17 A 0.000000 4.049038 0.000000 0
M V30 18 C 1.299038 4.799038 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 2 5
M V30 5 1 5 6
M V30 6 1 5 7
M V30 7 1 5 8
M V30 8 1 8 9
M V30 9 2 9 10
M V30 10 1 10 11
M V30 11 2 11 12
M V30 12 1 12 13
M V30 13 2 13 14
M V30 14 1 15 16 ENDPTS=(6 9 10 11 12 13 14) ATTACH=ANY
M V30 15 1 17 18 ENDPTS=(6 9 10 11 12 13 14) ATTACH=ANY
M V30 16 1 14 9
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(1 16) XBONDS=(1 14) XBHEAD=(1 14) CONNECT=HT LABEL=b
M V30 2 SRU 0 ATOMS=(1 18) XBONDS=(1 15) XBHEAD=(1 15) CONNECT=HT LABEL=c
M V30 3 SRU 0 ATOMS=(12 1 2 3 5 7 8 9 10 11 12 13 14) CONNECT=HT
M V30 END SGROUP
M V30 END CTAB
M END
| *C.*C(C)(*C1=CC=CC=C1)C([H])([H])C.*O |$;R21;RA;;;YA;;;;;;;;;;;;$,,,,Sg:n:17:b:ht:::,Sg:n:1:c:ht:::,Sg:n:13,12,14,3,2,5,6,7,8,9,10,11: :ht:::,m:16:6.7.8.9.10.11,m:0:6.7.8.9.10.11| | *C.*C(C)(*C1=CC=CC=C1)C([H])([H])C.*O |$;R21;RA;;;YA;;;;;;;;;;;;$,,,,Sg:n:17:b:ht:::,Sg:n:1:c:ht:::,Sg:n:13,12,14,3,2,5,6,7,8,9,10,11: :ht:::,m:16:6.7.8.9.10.11,m:0:6.7.8.9.10.11| | *<r>R21</r>.<r>RA</r>C(C)(<r>YA</r>C1=CC=CC=C1)C([H])([H])C.*O|Sg:n:17:b:ht,Sg:n:1:c:ht,Sg:n:13,12,14,3,2,5,6,7,8,9,10,11: :ht,m:16:6.7.8.9.10.11,m:0:6.7.8.9.10.11 | null | [
{
"bbox": [
0.3720703125,
0.181640625,
0.388671875,
0.205078125
],
"text": "H"
},
{
"bbox": [
0.3671875,
0.2998046875,
0.3896484375,
0.32421875
],
"text": "H"
},
{
"bbox": [
0.5029296875,
0.1796875,
0.537109375,
... | ||
44 | WO2002010163A1_30.png | <markush><cxsmi><r>R1</r>C1=C(<r>R</r>)OC(C(<r>L</r>)(<r>R2</r>)<r>R3</r>)=N1</cxsmi><stable>R:as described hereinabove<ns>R1:as described hereinabove<ns>R2:as described hereinabove<ns>R3:as described hereinabove<ns>L:halogen<n>sulfonate</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 R -1.987380 0.000000 0.000000 0 VAL=1
M V30 2 C -0.487380 0.000000 0.000000 0
M V30 3 C 0.394298 1.213525 0.000000 0
M V30 4 R 1.607824 2.095203 0.000000 0 VAL=1
M V30 5 N 0.394298 -0.286475 0.000000 0
M V30 6 C -1.032286 -0.750000 0.000000 0
M V30 7 O 0.394298 -1.213525 0.000000 0
M V30 8 C -2.245812 -1.631678 0.000000 0
M V30 9 R -3.127490 -0.418152 0.000000 0 VAL=1
M V30 10 R -1.364134 -2.845203 0.000000 0 VAL=1
M V30 11 R -3.459337 -2.513356 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 1 3 5
M V30 5 2 5 6
M V30 6 1 6 7
M V30 7 1 6 8
M V30 8 1 8 9
M V30 9 1 8 10
M V30 10 1 8 11
M V30 11 1 7 2
M V30 END BOND
M V30 END CTAB
M END
| *C1=C(*)OC(C(*)(*)*)=N1 |$R1;;;R;;;;L;R2;R3;$,| | *C1=C(*)OC(C(*)(*)*)=N1 |$R1;;;R;;;;L;R2;R3;$,| | <r>R1</r>C1=C(<r>R</r>)OC(C(<r>L</r>)(<r>R2</r>)<r>R3</r>)=N1 | null | [
{
"bbox": [
0.5849609375,
0.2275390625,
0.6201171875,
0.263671875
],
"text": "R1"
},
{
"bbox": [
0.5849609375,
0.359375,
0.6103515625,
0.3876953125
],
"text": "R"
},
{
"bbox": [
0.6806640625,
0.3408203125,
0.708984... | ||
45 | US9029365_37_c.png | <markush><cxsmi><r>R2</r>C1=CC(C(=O)N(<r>R4a</r>)<r>R4b</r>)=C(NC(=O)C2=CC(<r>R3</r>)=NN2C2=C(<r>R5</r>)C=CC=N2)C(<r>R1</r>)=C1</cxsmi><stable>R1:CH3<n>F<n>Cl<n>Br<ns>R2:F<n>Cl<n>Br<n>I<n>CF3<ns>R3:CF3<n>Cl<n>Br<n>OCH2CF3<ns>R4a:C1-C4 alkyl<ns>R4b:H<n>CH3<ns>R5:Cl<n>Br</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 31 0 0 0
M V30 BEGIN ATOM
M V30 1 R 5.250000 -1.299038 0.000000 0 VAL=1
M V30 2 N 3.750000 -1.299038 0.000000 0
M V30 3 R 3.000000 -2.598076 0.000000 0 VAL=1
M V30 4 C 3.000000 0.000000 0.000000 0
M V30 5 O 3.750000 1.299038 0.000000 0
M V30 6 C 1.500000 0.000000 0.000000 0
M V30 7 C -0.000000 0.000000 0.000000 0
M V30 8 N -0.750000 1.299038 0.000000 0
M V30 9 C -0.000000 2.598076 0.000000 0
M V30 10 O 1.500000 2.598076 0.000000 0
M V30 11 C -0.750000 3.897114 0.000000 0
M V30 12 C -2.241783 4.053907 0.000000 0
M V30 13 C -2.553650 5.521128 0.000000 0
M V30 14 R -3.923969 6.131233 0.000000 0 VAL=1
M V30 15 N -1.254612 6.271128 0.000000 0
M V30 16 N -0.139895 5.267433 0.000000 0
M V30 17 C 1.327326 5.579300 0.000000 0
M V30 18 C 1.790852 7.005885 0.000000 0
M V30 19 R 2.254377 8.432470 0.000000 0 VAL=1
M V30 20 C 0.323630 6.694017 0.000000 0
M V30 21 C -0.139895 5.267433 0.000000 0
M V30 22 C 0.863801 4.152715 0.000000 0
M V30 23 N 2.331022 4.464583 0.000000 0
M V30 24 C -0.750000 -1.299038 0.000000 0
M V30 25 R -0.000000 -2.598076 0.000000 0 VAL=1
M V30 26 C -1.500000 0.000000 0.000000 0
M V30 27 C -0.750000 1.299038 0.000000 0
M V30 28 R -1.500000 2.598076 0.000000 0 VAL=1
M V30 29 C 0.750000 1.299038 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 2 4 5
M V30 5 1 4 6
M V30 6 2 6 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 2 9 10
M V30 10 1 9 11
M V30 11 2 11 12
M V30 12 1 12 13
M V30 13 1 13 14
M V30 14 2 13 15
M V30 15 1 15 16
M V30 16 1 16 17
M V30 17 2 17 18
M V30 18 1 18 19
M V30 19 1 18 20
M V30 20 2 20 21
M V30 21 1 21 22
M V30 22 2 22 23
M V30 23 1 7 24
M V30 24 1 24 25
M V30 25 2 24 26
M V30 26 1 26 27
M V30 27 1 27 28
M V30 28 2 27 29
M V30 29 1 29 6
M V30 30 1 16 11
M V30 31 1 23 17
M V30 END BOND
M V30 END CTAB
M END
| *C1=CC(C(=O)N(*)*)=C(NC(=O)C2=CC(*)=NN2C2=C(*)C=CC=N2)C(*)=C1 |$R2;;;;;;;R4a;R4b;;;;;;;;R3;;;;;R5;;;;;;R1;$,| | *C1=CC(C(=O)N(*)*)=C(NC(=O)C2=CC(*)=NN2C2=C(*)C=CC=N2)C(*)=C1 |$R2;;;;;;;R4a;R4b;;;;;;;;R3;;;;;R5;;;;;;R1;$,| | <r>R2</r>C1=CC(C(=O)N(<r>R4a</r>)<r>R4b</r>)=C(NC(=O)C2=CC(<r>R3</r>)=NN2C2=C(<r>R5</r>)C=CC=N2)C(<r>R1</r>)=C1 | null | [
{
"bbox": [
0.248046875,
0.54296875,
0.2890625,
0.58203125
],
"text": "R2"
},
{
"bbox": [
0.408203125,
0.28125,
0.447265625,
0.3154296875
],
"text": "R1"
},
{
"bbox": [
0.5625,
0.548828125,
0.775390625,
0.585... | ||
46 | US9372402B2_19_2.png | <markush><cxsmi><r>R1</r>C.<r>R2</r>C.OC1=CC=CC=C1/C=N/CC/N=C\C1=C(O)C=CC=C1|m:1:5.6.7.8.9.10,m:3:17.18.20.21.22.23</cxsmi><stable>R1:one substituent<n>two substituent<n>three substituent<ns>R2:one substituent<n>two substituent<n>three substituent</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.250000 1.299038 0.000000 0
M V30 2 C 1.500000 0.000000 0.000000 0
M V30 3 C 0.750000 -1.299038 0.000000 0
M V30 4 C -0.750000 -1.299038 0.000000 0
M V30 5 C -1.500000 0.000000 0.000000 0
M V30 6 C -0.750000 1.299038 0.000000 0
M V30 7 C 0.000000 0.000000 0.000000 0
M V30 8 C -0.750000 -1.299038 0.000000 0
M V30 9 N -2.250000 -1.299038 0.000000 0
M V30 10 C -3.000000 -2.598076 0.000000 0
M V30 11 C -4.500000 -2.598076 0.000000 0
M V30 12 N -5.250000 -3.897114 0.000000 0
M V30 13 C -6.750000 -3.897114 0.000000 0
M V30 14 C -7.500000 -2.598076 0.000000 0
M V30 15 C -9.000000 -2.598076 0.000000 0
M V30 16 O -10.500000 -2.598076 0.000000 0
M V30 17 C -8.250000 -3.897114 0.000000 0
M V30 18 C -6.750000 -3.897114 0.000000 0
M V30 19 C -6.000000 -2.598076 0.000000 0
M V30 20 C -6.750000 -1.299038 0.000000 0
M V30 21 C 1.299038 3.049038 0.000000 0
M V30 22 R 0.000000 2.299038 0.000000 0 VAL=1
M V30 23 C 1.299038 4.799038 0.000000 0
M V30 24 R 0.000000 4.049038 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 1 7 8
M V30 8 2 8 9
M V30 9 1 9 10
M V30 10 1 10 11
M V30 11 1 11 12
M V30 12 2 12 13
M V30 13 1 13 14
M V30 14 2 14 15
M V30 15 1 15 16
M V30 16 1 15 17
M V30 17 2 17 18
M V30 18 1 18 19
M V30 19 2 19 20
M V30 20 1 21 22 ENDPTS=(6 4 5 3 6 7 2) ATTACH=ANY
M V30 21 1 23 24 ENDPTS=(6 17 15 18 19 20 14) ATTACH=ANY
M V30 22 1 7 2
M V30 23 1 20 14
M V30 END BOND
M V30 END CTAB
M END
| *C.*C.OC1=CC=CC=C1/C=N/CC/N=C\C1=C(O)C=CC=C1 |$R1;;R2;;;;;;;;;;;;;;;;;;;;;$,m:1:7.8.6.9.10.5,m:3:20.18.21.22.23.17| | *C.*C.OC1=CC=CC=C1/C=N/CC/N=C\C1=C(O)C=CC=C1 |$R1;;R2;;;;;;;;;;;;;;;;;;;;;$,m:1:7.8.6.9.10.5,m:3:20.18.21.22.23.17| | <r>R1</r>C.<r>R2</r>C.OC1=CC=CC=C1/C=N/CC/N=C\C1=C(O)C=CC=C1|m:1:5.6.7.8.9.10,m:3:17.18.20.21.22.23 | null | [
{
"bbox": [
0.0927734375,
0.0947265625,
0.1220703125,
0.1220703125
],
"text": "R1"
},
{
"bbox": [
0.26171875,
0.2529296875,
0.30859375,
0.2802734375
],
"text": "O"
},
{
"bbox": [
0.30859375,
0.0927734375,
0.3291015... | ||
47 | US20220213127A1_51.png | <markush><cxsmi><r>R32</r>C1=C(<r>R31</r>)C2=C(C(<r>R34</r>)=C1<r>R33</r>)N(<r>R1</r>)C1=C3B2C2=C(C4=C(<r>Y3</r>C5=C4<r>Z4</r>=<r>Z3</r><r>Z2</r>=<r>Z1</r>5)C=C2)N(<r>R1</r>)C3=C(<r>R36</r>)C(<r>R35</r>)=C1<r>R37</r></cxsmi><stable>R31:hydrogen<n>deuterium<n>C1 to C10 alkyl group unsubstituted or substituted with deuterium<n>C6 to C30 arylamine group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C5 to C30 heteroaryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<ns>R32:hydrogen<n>deuterium<n>C1 to C10 alkyl group unsubstituted or substituted with deuterium<n>C6 to C30 arylamine group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C5 to C30 heteroaryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<ns>R33:hydrogen<n>deuterium<n>C1 to C10 alkyl group unsubstituted or substituted with deuterium<n>C6 to C30 arylamine group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C5 to C30 heteroaryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<ns>R34:hydrogen<n>deuterium<n>C1 to C10 alkyl group unsubstituted or substituted with deuterium<n>C6 to C30 arylamine group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C5 to C30 heteroaryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<ns>R35:hydrogen<n>deuterium<n>C1 to C10 alkyl group unsubstituted or substituted with deuterium<n>C6 to C30 arylamine group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C5 to C30 heteroaryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<ns>R36:hydrogen<n>deuterium<n>C1 to C10 alkyl group unsubstituted or substituted with deuterium<n>C6 to C30 arylamine group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C5 to C30 heteroaryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<ns>R37:hydrogen<n>deuterium<n>C1 to C10 alkyl group unsubstituted or substituted with deuterium<n>C6 to C30 arylamine group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl<n>C5 to C30 heteroaryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 43 0 0 0
M V30 BEGIN ATOM
M V30 1 R -1.370318 -2.373461 0.000000 0 VAL=1
M V30 2 N -0.000000 -2.983566 0.000000 0
M V30 3 C 1.213525 -2.101888 0.000000 0
M V30 4 C 1.370318 -3.593671 0.000000 0
M V30 5 C 2.583844 -2.711993 0.000000 0
M V30 6 C 2.427051 -1.220210 0.000000 0
M V30 7 C 1.213525 -2.101888 0.000000 0
M V30 8 C -0.156793 -1.491783 0.000000 0
M V30 9 C -0.000000 -0.000000 0.000000 0
M V30 10 C 0.750000 -1.299038 0.000000 0
M V30 11 R -0.253696 -2.413755 0.000000 0 VAL=2
M V30 12 R 1.500000 0.000000 0.000000 0 VAL=3
M V30 13 R 0.750000 1.299038 0.000000 0 VAL=3
M V30 14 R -0.750000 1.299038 0.000000 0 VAL=3
M V30 15 R -1.500000 0.000000 0.000000 0 VAL=3
M V30 16 B 2.740636 -4.203776 0.000000 0
M V30 17 C 2.897429 -5.695558 0.000000 0
M V30 18 C 4.267747 -6.305663 0.000000 0
M V30 19 N 3.054222 -7.187341 0.000000 0
M V30 20 R 1.957219 -8.210368 0.000000 0 VAL=1
M V30 21 C 2.897429 -5.695558 0.000000 0
M V30 22 C 1.527111 -5.085453 0.000000 0
M V30 23 C 0.156793 -4.475349 0.000000 0
M V30 24 C 4.297800 -5.158007 0.000000 0
M V30 25 R 5.463519 -6.101987 0.000000 0 VAL=1
M V30 26 C 2.897429 -5.695558 0.000000 0
M V30 27 R 2.311258 -7.076284 0.000000 0 VAL=1
M V30 28 C 1.731710 -4.751578 0.000000 0
M V30 29 R 0.331339 -5.289130 0.000000 0 VAL=1
M V30 30 C 2.897429 -5.695558 0.000000 0
M V30 31 R 1.506623 -6.257393 0.000000 0 VAL=1
M V30 32 C 2.740636 -4.203776 0.000000 0
M V30 33 R 3.954162 -3.322098 0.000000 0 VAL=1
M V30 34 C 2.897429 -5.695558 0.000000 0
M V30 35 R 4.374655 -5.955951 0.000000 0 VAL=1
M V30 36 C 1.683904 -6.577236 0.000000 0
M V30 37 R 1.657685 -8.077007 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 4 5
M V30 5 2 5 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 8 9
M V30 9 2 9 10
M V30 10 1 10 11
M V30 11 1 10 12
M V30 12 2 12 13
M V30 13 1 13 14
M V30 14 2 14 15
M V30 15 1 4 16
M V30 16 1 16 17
M V30 17 2 17 18
M V30 18 1 18 19
M V30 19 1 19 20
M V30 20 1 19 21
M V30 21 2 21 22
M V30 22 1 22 23
M V30 23 2 23 24
M V30 24 1 24 25
M V30 25 1 24 26
M V30 26 1 26 27
M V30 27 2 26 28
M V30 28 1 28 29
M V30 29 1 18 30
M V30 30 1 30 31
M V30 31 2 30 32
M V30 32 1 32 33
M V30 33 1 32 34
M V30 34 1 34 35
M V30 35 2 34 36
M V30 36 1 36 37
M V30 37 1 23 2
M V30 38 1 8 3
M V30 39 1 15 9
M V30 40 1 22 16
M V30 41 1 11 7
M V30 42 1 36 17
M V30 43 1 28 21
M V30 END BOND
M V30 END CTAB
M END
| *C1=C(*)C2=C(C(*)=C1*)N(*)C1=C3B2C2=C(C4=C(*C5=C4*=**=*5)C=C2)N(*)C3=C(*)C(*)=C1* |$R32;;;R31;;;;R34;;R33;;R1;;;;;;;;Y3;;;Z4;Z3;Z2;Z1;;;;R1;;;R36;;R35;;R37$,| | *C1=C(*)C2=C(C(*)=C1*)N(*)C1=C3B2C2=C(C4=C(*C5=C4*=**=*5)C=C2)N(*)C3=C(*)C(*)=C1* |$R32;;;R31;;;;R34;;R33;;R1;;;;;;;;Y3;;;Z4;Z3;Z2;Z1;;;;R1;;;R36;;R35;;R37$,| | <r>R32</r>C1=C(<r>R31</r>)C2=C(C(<r>R34</r>)=C1<r>R33</r>)N(<r>R1</r>)C1=C3B2C2=C(C4=C(<r>Y3</r>C5=C4<r>Z4</r>=<r>Z3</r><r>Z2</r>=<r>Z1</r>5)C=C2)N(<r>R1</r>)C3=C(<r>R36</r>)C(<r>R35</r>)=C1<r>R37</r> | null | [
{
"bbox": [
0.216796875,
0.0927734375,
0.2509765625,
0.1181640625
],
"text": "R33"
},
{
"bbox": [
0.3291015625,
0.04296875,
0.3623046875,
0.064453125
],
"text": "R32"
},
{
"bbox": [
0.216796875,
0.2001953125,
0.249... | ||
48 | WO2000043362A1_41.png | <markush><cxsmi><r>Z</r><r>E</r>C1=CC=C(S(=O)(=O)C2CCN(CC(<r>R13</r>)(<r>R14</r>)C3=CC=C(<r>R11</r>)C=C3<r>R12</r>)CC2)C=C1.<r>R21</r>C|m:30:2.3.4.5.27.28</cxsmi><stable>Z:as defined in claim 1<ns>E:as defined in claim 1<ns>R11:as defined in claim 3<ns>R12:as defined in claim 3<ns>R13:as defined in claim 3<ns>R14:as defined in claim 3</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 32 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.299038 3.205424 0.000000 0
M V30 2 R 0.000000 2.455424 0.000000 0 VAL=1
M V30 3 R 4.042046 -1.078954 0.000000 0 VAL=1
M V30 4 R 3.000000 0.000000 0.000000 0 VAL=2
M V30 5 C 1.500000 0.000000 0.000000 0
M V30 6 C 0.750000 -1.299038 0.000000 0
M V30 7 C -0.750000 -1.299038 0.000000 0
M V30 8 C -0.000000 -0.000000 0.000000 0
M V30 9 C -0.750000 1.299038 0.000000 0
M V30 10 C 0.750000 1.299038 0.000000 0
M V30 11 S 1.500000 -0.000000 0.000000 0
M V30 12 O 1.862961 -1.455424 0.000000 0
M V30 13 O 1.862961 1.455424 0.000000 0
M V30 14 C 3.000000 -0.000000 0.000000 0
M V30 15 C 3.750000 -1.299038 0.000000 0
M V30 16 C 5.250000 -1.299038 0.000000 0
M V30 17 N 6.000000 -0.000000 0.000000 0
M V30 18 C 7.500000 -0.000000 0.000000 0
M V30 19 C 8.250000 -1.299038 0.000000 0
M V30 20 R 6.950962 -2.049038 0.000000 0 VAL=1
M V30 21 R 9.549038 -0.549038 0.000000 0 VAL=1
M V30 22 C 9.000000 -2.598076 0.000000 0
M V30 23 C 8.250000 -3.897114 0.000000 0
M V30 24 C 9.750000 -3.897114 0.000000 0
M V30 25 C 10.500000 -5.196152 0.000000 0
M V30 26 R 12.000000 -5.196152 0.000000 0 VAL=1
M V30 27 C 9.750000 -3.897114 0.000000 0
M V30 28 C 10.500000 -2.598076 0.000000 0
M V30 29 R 11.250000 -1.299038 0.000000 0 VAL=1
M V30 30 C 5.250000 1.299038 0.000000 0
M V30 31 C 3.750000 1.299038 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2 ENDPTS=(6 5 10 9 8 6 7) ATTACH=ANY
M V30 2 1 3 4
M V30 3 1 4 5
M V30 4 2 5 6
M V30 5 1 6 7
M V30 6 2 7 8
M V30 7 1 8 9
M V30 8 2 9 10
M V30 9 1 8 11
M V30 10 2 11 12
M V30 11 2 11 13
M V30 12 1 11 14
M V30 13 1 14 15
M V30 14 1 15 16
M V30 15 1 16 17
M V30 16 1 17 18
M V30 17 1 18 19
M V30 18 1 19 20
M V30 19 1 19 21
M V30 20 1 19 22
M V30 21 2 22 23
M V30 22 1 23 24
M V30 23 2 24 25
M V30 24 1 25 26
M V30 25 1 25 27
M V30 26 2 27 28
M V30 27 1 28 29
M V30 28 1 17 30
M V30 29 1 30 31
M V30 30 1 10 5
M V30 31 1 31 14
M V30 32 1 28 22
M V30 END BOND
M V30 END CTAB
M END
| **C1=CC=C(S(=O)(=O)C2CCN(CC(*)(*)C3=CC=C(*)C=C3*)CC2)C=C1.*C |$Z;E;;;;;;;;;;;;;;R13;R14;;;;;R11;;;R12;;;;;R21;$,m:30:2.28.27.5.3.4| | **C1=CC=C(S(=O)(=O)C2CCN(CC(*)(*)C3=CC=C(*)C=C3*)CC2)C=C1.*C |$Z;E;;;;;;;;;;;;;;R13;R14;;;;;R11;;;R12;;;;;R21;$,m:30:2.28.27.5.3.4| | <r>Z</r><r>E</r>C1=CC=C(S(=O)(=O)C2CCN(CC(<r>R13</r>)(<r>R14</r>)C3=CC=C(<r>R11</r>)C=C3<r>R12</r>)CC2)C=C1.<r>R21</r>C|m:30:2.3.4.5.27.28 | null | [
{
"bbox": [
0.3095703125,
0.33203125,
0.3291015625,
0.3544921875
],
"text": "E"
},
{
"bbox": [
0.3486328125,
0.482421875,
0.3857421875,
0.5078125
],
"text": "R21"
},
{
"bbox": [
0.5009765625,
0.4384765625,
0.523437... | ||
49 | WO2001014360A2_33_c.png | <markush><cxsmi>*C=CC1=CC=C(C(=O)O<r>R1</r>)C=C1.<r>R3</r>OCC1(<r>R2</r>)CC<r>X</r>C2=C1C=CC=C2|Sg:n:18:n:ht,m:0:21.22.23.24.25.26</cxsmi><stable>R2:lower alkyl<ns>R3:lower alkyl<n>H<ns>X:oxygen<n>sulfur<ns>n:1-2</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 28 1 0 0
M V30 BEGIN ATOM
M V30 1 A 5.250000 -1.299038 0.000000 0
M V30 2 C 3.750000 -1.299038 0.000000 0
M V30 3 C 3.000000 0.000000 0.000000 0
M V30 4 C 1.500000 0.000000 0.000000 0
M V30 5 C 0.750000 -1.299038 0.000000 0
M V30 6 C -0.750000 -1.299038 0.000000 0
M V30 7 C -0.000000 -0.000000 0.000000 0
M V30 8 C -0.750000 1.299038 0.000000 0
M V30 9 C 0.750000 1.299038 0.000000 0
M V30 10 C 1.500000 -0.000000 0.000000 0
M V30 11 O 2.250000 -1.299038 0.000000 0
M V30 12 O 2.250000 1.299038 0.000000 0
M V30 13 R 3.750000 1.299038 0.000000 0 VAL=1
M V30 14 R 6.218145 3.659955 0.000000 0 VAL=1
M V30 15 O 4.808606 3.146925 0.000000 0
M V30 16 C 3.659539 4.111106 0.000000 0
M V30 17 C 2.250000 3.598076 0.000000 0
M V30 18 R 2.354715 5.094417 0.000000 0 VAL=1
M V30 19 C 1.500000 2.299038 0.000000 0
M V30 20 C -0.000000 2.299038 0.000000 0
M V30 21 R -0.750000 3.598076 0.000000 0 VAL=2
M V30 22 C -0.000000 4.897114 0.000000 0
M V30 23 C 0.750000 3.598076 0.000000 0
M V30 24 C 1.500000 4.897114 0.000000 0
M V30 25 C 0.750000 6.196152 0.000000 0
M V30 26 C -0.750000 6.196152 0.000000 0
M V30 27 C -1.500000 4.897114 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2 ENDPTS=(6 26 27 25 22 23 24) ATTACH=ANY
M V30 2 2 2 3 CFG=2
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 1 7 8
M V30 8 2 8 9
M V30 9 1 7 10
M V30 10 2 10 11
M V30 11 1 10 12
M V30 12 1 12 13
M V30 13 1 14 15
M V30 14 1 15 16
M V30 15 1 16 17
M V30 16 1 17 18
M V30 17 1 17 19
M V30 18 1 19 20
M V30 19 1 20 21
M V30 20 1 21 22
M V30 21 2 22 23
M V30 22 1 23 24
M V30 23 2 24 25
M V30 24 1 25 26
M V30 25 2 26 27
M V30 26 1 9 4
M V30 27 1 23 17
M V30 28 1 27 22
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(1 19) XBONDS=(2 17 18) XBHEAD=(1 17) XBCORR=(2 17 18) -
M V30 CONNECT=HT LABEL=n
M V30 END SGROUP
M V30 END CTAB
M END
| *C=CC1=CC=C(C(=O)O*)C=C1.*OCC1(*)CC*C2=C1C=CC=C2 |$;;;;;;;;;;R1;;;R3;;;;R2;;;X;;;;;;$,Sg:n:18:n:ht:::,m:0:25.26.24.21.22.23| | *C=CC1=CC=C(C(=O)O*)C=C1.*OCC1(*)CC*C2=C1C=CC=C2 |$;;;;;;;;;;R1;;;R3;;;;R2;;;X;;;;;;$,Sg:n:18:n:ht:::,m:0:25.26.24.21.22.23| | *C=CC1=CC=C(C(=O)O<r>R1</r>)C=C1.<r>R3</r>OCC1(<r>R2</r>)CC<r>X</r>C2=C1C=CC=C2|Sg:n:18:n:ht,m:0:21.22.23.24.25.26 | null | [
{
"bbox": [
0.1005859375,
0.26171875,
0.11328125,
0.275390625
],
"text": "n"
},
{
"bbox": [
0.0927734375,
0.2802734375,
0.1201171875,
0.3095703125
],
"text": "R2"
},
{
"bbox": [
0.1591796875,
0.326171875,
0.1748046... | ||
50 | WO2002010163A1_24.png | <markush><cxsmi><r>X</r>C(=O)C(<r>L</r>)(<r>R2</r>)<r>R3</r></cxsmi><stable>R2:as described hereinabove<ns>R3:as described hereinabove<ns>L:as described hereinabove<ns>X:hydroxy<n>halogen<n>acyloxy</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 O 1.299038 2.250000 0.000000 0
M V30 4 C 2.598076 -0.000000 0.000000 0
M V30 5 R 3.348076 1.299038 0.000000 0 VAL=1
M V30 6 R 1.848076 -1.299038 0.000000 0 VAL=1
M V30 7 R 3.897114 -0.750000 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 4 7
M V30 END BOND
M V30 END CTAB
M END
| *C(=O)C(*)(*)* |$X;;;;L;R2;R3$,| | *C(=O)C(*)(*)* |$X;;;;L;R2;R3$,| | <r>X</r>C(=O)C(<r>L</r>)(<r>R2</r>)<r>R3</r> | null | [
{
"bbox": [
0.7998046875,
0.3095703125,
0.818359375,
0.341796875
],
"text": "X"
},
{
"bbox": [
0.84375,
0.23828125,
0.8642578125,
0.26171875
],
"text": "O"
},
{
"bbox": [
0.86328125,
0.3525390625,
0.8994140625,
... | ||
51 | WO2002010163A1_25.png | <markush><cxsmi><r>R6</r>C.<r>R7</r>C.<r>X</r>C(=O)C1CCN(<r>P</r>)C1|Sg:n:8:m:ht,Sg:n:12:n:ht,m:1:7.8.9.10.12,m:3:7.8.9.10.12</cxsmi><stable>R6:as described hereinabove<ns>R7:as described hereinabove<ns>X:as described hereinabove<ns>P:nitrogen-protecting group<ns>m:0-5<ns>n:0-5</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 11 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.299038 2.963525 0.000000 0
M V30 2 R 0.000000 2.213525 0.000000 0 VAL=1
M V30 3 C 1.299038 4.713525 0.000000 0
M V30 4 R 0.000000 3.963525 0.000000 0 VAL=1
M V30 5 R 2.775976 0.000000 0.000000 0 VAL=1
M V30 6 N 1.275976 0.000000 0.000000 0
M V30 7 C 0.394298 1.213525 0.000000 0
M V30 8 C -1.032286 0.750000 0.000000 0
M V30 9 C -1.032286 -0.750000 0.000000 0
M V30 10 C 0.394298 -1.213525 0.000000 0
M V30 11 C -2.245812 -1.631678 0.000000 0
M V30 12 R -3.616130 -1.021573 0.000000 0 VAL=1
M V30 13 O -2.089019 -3.123461 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2 ENDPTS=(5 9 8 7 10 6) ATTACH=ANY
M V30 2 1 3 4 ENDPTS=(5 9 8 7 10 6) ATTACH=ANY
M V30 3 1 5 6
M V30 4 1 6 7
M V30 5 1 7 8
M V30 6 1 8 9
M V30 7 1 9 10
M V30 8 1 9 11
M V30 9 1 11 12
M V30 10 2 11 13
M V30 11 1 10 6
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SRU 0 ATOMS=(1 8) XBONDS=(2 5 6) XBHEAD=(1 5) XBCORR=(2 5 6) -
M V30 CONNECT=HT LABEL=m
M V30 2 SRU 0 ATOMS=(1 10) XBONDS=(2 7 11) XBHEAD=(1 7) XBCORR=(2 7 11) -
M V30 CONNECT=HT LABEL=n
M V30 END SGROUP
M V30 END CTAB
M END
| *C.*C.*C(=O)C1CCN(*)C1 |$R6;;R7;;X;;;;;;;P;$,,,Sg:n:8:m:ht:::,Sg:n:12:n:ht:::,m:1:7.8.9.12.10,m:3:7.8.9.12.10| | *C.*C.*C(=O)C1CCN(*)C1 |$R6;;R7;;X;;;;;;;P;$,,,Sg:n:8:m:ht:::,Sg:n:12:n:ht:::,m:1:7.8.9.12.10,m:3:7.8.9.12.10| | <r>R6</r>C.<r>R7</r>C.<r>X</r>C(=O)C1CCN(<r>P</r>)C1|Sg:n:8:m:ht,Sg:n:12:n:ht,m:1:7.8.9.10.12,m:3:7.8.9.10.12 | null | [
{
"bbox": [
0.68359375,
0.1650390625,
0.70703125,
0.1923828125
],
"text": "O"
},
{
"bbox": [
0.68359375,
0.2568359375,
0.70703125,
0.2880859375
],
"text": "X"
},
{
"bbox": [
0.8359375,
0.1904296875,
0.857421875,
... | ||
52 | WO2002010163A1_29.png | <markush><cxsmi><r>R</r>C(=O)C(<r>L</r>)<r>R1</r></cxsmi><stable>R:as described hereinabove<ns>R1:as described hereinabove<ns>L:as described hereinabove</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.598076 3.000000 0.000000 0 VAL=1
M V30 6 O 0.000000 3.000000 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 2 4 6
M V30 END BOND
M V30 END CTAB
M END
| *C(=O)C(*)* |$R;;;;L;R1$,| | *C(=O)C(*)* |$R;;;;L;R1$,| | <r>R</r>C(=O)C(<r>L</r>)<r>R1</r> | null | [
{
"bbox": [
0.82421875,
0.259765625,
0.8505859375,
0.2900390625
],
"text": "O"
},
{
"bbox": [
0.7724609375,
0.34765625,
0.798828125,
0.3798828125
],
"text": "R"
},
{
"bbox": [
0.87890625,
0.3994140625,
0.9169921875... | ||
53 | 11279716_34_c1.png | <markush><cxsmi><r>R3</r>C1=C(<r>R2</r>)C(<r>R1</r>)=[N+]2C1=C(<r>R4</r>)C1=C(<r>R5</r>)C(<r>R6</r>)=C(<r>R7</r>)N1[B-]2(<r>X2</r>)<r>X1</r></cxsmi><stable>R2:a cyano group<ns>R6:hydrogen<ns>R4:a substituted or unsubstituted aryl group<ns>R1:a substituted or unsubstituted cycloalkyl group<n>a substituted or unsubstituted aliphatic heterocyclic group<ns>R3:a substituted or unsubstituted cycloalkyl group<n>a substituted or unsubstituted aliphatic heterocyclic group<ns>R5:a substituted or unsubstituted cycloalkyl group<n>a substituted or unsubstituted aliphatic heterocyclic group<ns>R7:a substituted or unsubstituted cycloalkyl group<n>a substituted or unsubstituted aliphatic heterocyclic group<ns>X1:a halogen group<n>a cyano group<ns>X2:a halogen group<n>a cyano group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 R -1.987380 0.000000 0.000000 0 VAL=1
M V30 2 C -0.487380 0.000000 0.000000 0
M V30 3 C 0.394298 1.213525 0.000000 0
M V30 4 R 1.607824 2.095203 0.000000 0 VAL=1
M V30 5 C 0.394298 -0.286475 0.000000 0
M V30 6 R 1.607824 -1.168152 0.000000 0 VAL=1
M V30 7 C -1.032286 -0.750000 0.000000 0
M V30 8 N 0.394298 -1.213525 0.000000 0
M V30 9 B 0.706166 -2.680747 0.000000 0 CHG=-1 VAL=4
M V30 10 R 1.501045 -3.952819 0.000000 0 VAL=1
M V30 11 R 2.096942 -2.118837 0.000000 0 VAL=1
M V30 12 N -0.408551 -3.684443 0.000000 0 CHG=1 VAL=4
M V30 13 C -1.523269 -2.680747 0.000000 0
M V30 14 R -1.634255 -1.891349 0.000000 0 VAL=1
M V30 15 C -2.822307 -3.430747 0.000000 0
M V30 16 R -4.192625 -2.820642 0.000000 0 VAL=1
M V30 17 C -1.330524 -3.587540 0.000000 0
M V30 18 R -0.580524 -4.886578 0.000000 0 VAL=1
M V30 19 C -0.720419 -2.217221 0.000000 0
M V30 20 C -2.147004 -1.753696 0.000000 0
M V30 21 R -3.573588 -1.290170 0.000000 0 VAL=1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 1 3 5
M V30 5 1 5 6
M V30 6 2 5 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 9 10
M V30 10 1 9 11
M V30 11 1 9 12
M V30 12 2 12 13
M V30 13 1 13 14
M V30 14 1 13 15
M V30 15 1 15 16
M V30 16 2 15 17
M V30 17 1 17 18
M V30 18 1 17 19
M V30 19 2 19 20
M V30 20 1 20 21
M V30 21 1 8 2
M V30 22 1 19 12
M V30 23 1 20 7
M V30 END BOND
M V30 END CTAB
M END
| *C1=C(*)C(*)=[N+]2C1=C(*)C1=C(*)C(*)=C(*)N1[B-]2(*)* |$R3;;;R2;;R1;;;;R4;;;R5;;R6;;R7;;;X2;X1$,| | *C1=C(*)C(*)=[N+]2C1=C(*)C1=C(*)C(*)=C(*)N1[B-]2(*)* |$R3;;;R2;;R1;;;;R4;;;R5;;R6;;R7;;;X2;X1$,| | <r>R3</r>C1=C(<r>R2</r>)C(<r>R1</r>)=[N+]2C1=C(<r>R4</r>)C1=C(<r>R5</r>)C(<r>R6</r>)=C(<r>R7</r>)N1[B-]2(<r>X2</r>)<r>X1</r> | null | [
{
"bbox": [
0.0859375,
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],
"text": "R6"
},
{
"bbox": [
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],
"text": "R5"
},
{
"bbox": [
0.337890625,
0.072265625,
0.369140625... |
End of preview. Expand
in Data Studio
This repository contains datasets introduced in MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures.
Training:
- MarkushGrapher-Synthetic-Training: This set contains synthetic Markush structures used for training MarkushGrapher. Samples are synthetically generated using the following steps: (1) SMILES to CXSMILES conversion using RDKit; (2) CXSMILES rendering using CDK; (3) text description generation using templates; and (4) text description augmentation with LLM.
Benchmarks:
- M2S: This set contains 103 real Markush structures from patent documents. Samples are crops of both Markush structure backbone images and their textual descriptions. They are extracted from documents published in USPTO, EPO and WIPO.
- USPTO-Markush: This set contains 75 real Markush structure backbone images from patent documents. They are extracted from documents published in USPTO.
- MarkushGrapher-Synthetic: This set contains 1000 synthetic Markush structures. Its images are sampled such that overall, each Markush features (R-groups, ’m’ and ’Sg’ sections) is represented evenly.
An example of how to read the dataset is provided in dataset_explorer.ipynb.
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Size of the auto-converted Parquet files (First 5GB per split):
7.69 GB
Number of rows (First 5GB per split):
67,344
Estimated number of rows:
236,351