id stringlengths 17 20 | image imagewidth (px) 105 2.68k | sdf stringlengths 529 4.88k | smiles stringlengths 6 135 ⌀ | selfies stringlengths 18 740 ⌀ | inchi stringlengths 33 302 ⌀ |
|---|---|---|---|---|---|
2008266359_30_chem | 2008266359_30_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.74684 7.96203 0.00000 0
M V30 2 C 6.31646 7.10127 0.00000 0
M V30 3 C 9.18987 7.12658 0.00000 0
M V30 4 C 6.31646 5.44304 0.00000 0
M V30 5 C 9.17722 5.46835 0.00000 0
M V30 6 O 10.49367 5.06329 0.00000 0
M V30 7 C 7.72152 4.60759 0.00000 0
M V30 8 C 14.96203 4.24051 0.00000 0
M V30 9 O 15.44304 5.68354 0.00000 0
M V30 10 C 13.32911 4.24051 0.00000 0
M V30 11 C 7.72152 2.63291 0.00000 0
M V30 12 C 12.51899 2.82278 0.00000 0
M V30 13 C 9.18987 1.79747 0.00000 0
M V30 14 P 10.56962 3.03797 0.00000 0
M V30 15 C 14.96203 1.36709 0.00000 0
M V30 16 C 13.30380 1.35443 0.00000 0
M V30 17 O 10.87342 1.69620 0.00000 0
M V30 18 C 6.34177 0.17722 0.00000 0
M V30 19 C 9.18987 0.20253 0.00000 0
M V30 20 O 12.37975 0.36709 0.00000 0
M V30 21 C 7.75949 -0.64557 0.00000 0
M V30 22 C 15.77215 2.88608 0.00000 0
M V30 23 C 6.34177 1.78481 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 2 3 5
M V30 3 1 5 6
M V30 4 1 7 5
M V30 5 1 8 9
M V30 6 1 8 10
M V30 7 1 6 14
M V30 8 1 7 11
M V30 9 1 14 12
M V30 10 1 11 13
M V30 11 1 14 13
M V30 12 1 15 22
M V30 13 1 12 16
M V30 14 2 15 16
M V30 15 1 18 23
M V30 16 2 13 19
M V30 17 1 16 20
M V30 18 2 18 21
M V30 19 2 4 7
M V30 20 2 10 12
M V30 21 2 8 22
M V30 22 2 11 23
M V30 23 1 2 4
M V30 24 1 1 3
M V30 25 2 14 17
M V30 26 1 19 21
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
79.00000
> <Source>
2008266359_30_chem
$$$$
| O=P1(c2cc(O)ccc2O)Oc2ccccc2-c2ccccc21 | [O][=P][Branch1][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | InChI=1S/C18H13O4P/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23/h1-11,19-20H | |
2008266360_8_chem | 2008266360_8_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.90000 5.02500 0.00000 0
M V30 2 C 11.25000 5.02500 0.00000 0
M V30 3 O 14.80000 7.45000 0.00000 0
M V30 4 C 7.77500 3.15000 0.00000 0
M V30 5 C 12.37500 3.12500 0.00000 0
M V30 6 C 8.95000 1.17500 0.00000 0
M V30 7 C 11.27500 1.17500 0.00000 0
M V30 8 O 14.77500 0.02500 0.00000 0
M V30 9 P 14.92500 3.65000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 1 4
M V30 3 1 2 5
M V30 4 1 5 9
M V30 5 2 4 6
M V30 6 2 5 7
M V30 7 1 6 7
M V30 8 1 9 8
M V30 9 2 3 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
40.00000
> <Source>
2008266360_8_chem
$$$$
| O=[PH](O)c1ccccc1 | [O][=PH1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8) | |
2008273784_5_chem | 2008273784_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.00000 3.75000 0.00000 0
M V30 2 C 8.40000 3.75000 0.00000 0
M V30 3 O 5.25000 4.20000 0.00000 0
M V30 4 C 12.40000 1.40000 0.00000 0
M V30 5 C 8.35000 -1.00000 0.00000 0
M V30 6 C 11.10000 -1.00000 0.00000 0
M V30 7 C 7.00000 1.25000 0.00000 0
M V30 8 C 15.25000 1.35000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 5 6
M V30 3 1 4 6
M V30 4 1 1 4
M V30 5 1 2 7
M V30 6 1 2 3
M V30 7 1 7 3
M V30 8 1 7 5
M V30 9 1 4 8
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
20.00000
> <Source>
2008273784_5_chem
$$$$
| CC1CCC2OC2C1 | [C][C][C][C][C][O][C][Ring1][Ring1][C][Ring1][#Branch1] | InChI=1S/C7H12O/c1-5-2-3-6-7(4-5)8-6/h5-7H,2-4H2,1H3 | |
2008273950_33_chem | 2008273950_33_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 2 0 0
M V30 BEGIN ATOM
M V30 1 C 6.72917 7.86458 0.00000 0
M V30 2 C 5.53125 7.86458 0.00000 0
M V30 3 C 9.02083 7.37500 0.00000 0
M V30 4 C 7.08333 6.73958 0.00000 0
M V30 5 C 5.19792 6.72917 0.00000 0
M V30 6 O 3.35417 6.47917 0.00000 0
M V30 7 O 3.66667 6.47917 0.00000 0
M V30 8 C 3.97917 6.48958 0.00000 0
M V30 9 N 6.02083 6.12500 0.00000 0
M V30 10 C 6.14583 4.90625 0.00000 0
M V30 11 C 7.16667 4.31250 0.00000 0
M V30 12 C 7.16667 3.13542 0.00000 0
M V30 13 C 8.17708 2.54167 0.00000 0
M V30 14 N 8.09375 1.45833 0.00000 0
M V30 15 C 7.26042 0.70833 0.00000 0
M V30 16 C 9.13542 0.69792 0.00000 0
M V30 17 C 6.00000 1.13542 0.00000 0
M V30 18 C 10.27083 0.92708 0.00000 0
M V30 19 C 8.80208 -0.43750 0.00000 0
M V30 20 C 10.72917 -1.05208 0.00000 0
M V30 21 C 9.58333 -1.30208 0.00000 0
M V30 22 C 7.47917 8.71875 0.00000 0
M V30 23 C 8.67708 8.50000 0.00000 0
M V30 24 C 8.25000 6.48958 0.00000 0
M V30 25 C 11.05208 0.06250 0.00000 0
M V30 26 C 7.60417 -0.43750 0.00000 0
M V30 27 O 5.70833 1.13542 0.00000 0
M V30 28 O 5.39583 1.13542 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 1 4
M V30 3 1 9 10
M V30 4 1 10 11
M V30 5 1 11 12
M V30 6 1 12 13
M V30 7 1 13 14
M V30 8 1 14 15
M V30 9 1 14 16
M V30 10 1 15 17
M V30 11 2 16 19
M V30 12 2 22 23
M V30 13 2 2 5
M V30 14 2 3 24
M V30 15 2 18 25
M V30 16 2 15 26
M V30 17 2 20 21
M V30 18 1 1 22
M V30 19 1 3 23
M V30 20 1 4 24
M V30 21 1 5 9
M V30 22 1 9 4
M V30 23 1 5 8
M V30 24 1 20 25
M V30 25 1 16 18
M V30 26 1 19 21
M V30 27 1 19 26
M V30 28 1 6 8
M V30 29 2 8 7
M V30 30 1 28 17
M V30 31 2 17 27
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 6 7 8) XBONDS=(1 23) LABEL=HOOC
M V30 2 SUP 0 ATOMS=(3 28 27 17) XBONDS=(1 10) LABEL=HOOC
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
96.00000
> <Source>
2008273950_33_chem
$$$$
| O=C(O)c1cc2ccccc2n1CCCCn1c(C(=O)O)cc2ccccc21 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | InChI=1S/C22H20N2O4/c25-21(26)19-13-15-7-1-3-9-17(15)23(19)11-5-6-12-24-18-10-4-2-8-16(18)14-20(24)22(27)28/h1-4,7-10,13-14H,5-6,11-12H2,(H,25,26)(H,27,28) | |
2008273974_25_chem | 2008273974_25_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 23 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.95238 3.84127 0.00000 0
M V30 2 C 5.09524 3.84127 0.00000 0
M V30 3 C 3.39683 2.88889 0.00000 0
M V30 4 C 5.65873 2.89683 0.00000 0
M V30 5 C 1.23810 2.24603 0.00000 0
M V30 6 N 2.34921 3.03175 0.00000 0
M V30 7 C 3.92063 1.85714 0.00000 0
M V30 8 C 5.15873 1.85714 0.00000 0
M V30 9 C 7.80159 1.73016 0.00000 0
M V30 10 C 9.55556 1.70635 0.00000 0
M V30 11 O 10.38095 1.71429 0.00000 0
M V30 12 C 3.96032 1.16667 0.00000 0
M V30 13 C 5.20635 1.16667 0.00000 0
M V30 14 C 1.25397 1.45238 0.00000 0
M V30 15 C 3.46825 0.15079 0.00000 0
M V30 16 C 5.73016 0.15079 0.00000 0
M V30 17 N 2.38095 0.27778 0.00000 0
M V30 18 C 4.03968 -0.80952 0.00000 0
M V30 19 C 5.15873 -0.80952 0.00000 0
M V30 20 C 1.30159 -0.51587 0.00000 0
M V30 21 C 6.46032 1.71429 0.00000 0
M V30 22 C 1.19841 4.19841 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 3 6
M V30 3 2 3 7
M V30 4 2 4 8
M V30 5 1 9 10
M V30 6 2 12 15
M V30 7 2 13 16
M V30 8 1 15 17
M V30 9 2 19 18
M V30 10 1 22 6
M V30 11 1 5 6
M V30 12 1 14 17
M V30 13 1 17 20
M V30 14 1 15 18
M V30 15 1 19 16
M V30 16 1 12 13
M V30 17 1 7 8
M V30 18 1 3 1
M V30 19 1 2 4
M V30 20 1 4 21
M V30 21 1 16 21
M V30 22 2 21 9
M V30 23 2 10 11
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 10 11) XBONDS=(1 5) LABEL=CHO
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
126.00000
> <Source>
2008273974_25_chem
$$$$
| CN(C)c1ccc(C(=CC=O)c2ccc(N(C)C)cc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][Ring2][=C][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | InChI=1S/C19H22N2O/c1-20(2)17-9-5-15(6-10-17)19(13-14-22)16-7-11-18(12-8-16)21(3)4/h5-14H,1-4H3 | |
2008274007_23_chem | 2008274007_23_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.09524 6.57143 0.00000 0
M V30 2 O 4.00000 5.66667 0.00000 0
M V30 3 C 7.80952 5.23810 0.00000 0
M V30 4 O 9.28571 5.66667 0.00000 0
M V30 5 C 7.19048 3.14286 0.00000 0
M V30 6 C 5.04762 3.14286 0.00000 0
M V30 7 O 7.38095 1.38095 0.00000 0
M V30 8 C 4.19048 0.95238 0.00000 0
M V30 9 O 2.04762 1.38095 0.00000 0
M V30 10 C 5.95238 -0.38095 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 3 4
M V30 4 1 3 5
M V30 5 1 2 6
M V30 6 1 5 6
M V30 7 1 5 7
M V30 8 1 6 8
M V30 9 1 8 10
M V30 10 1 7 10
M V30 11 1 9 8
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
21.00000
> <Source>
2008274007_23_chem
$$$$
| OC1COC2C(O)COC12 | [O][C][C][O][C][C][Branch1][C][O][C][O][C][Ring1][=Branch2][Ring1][=Branch1] | InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2 | |
2008275779_18_chem | 2008275779_18_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 50 57 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.11875 2.00000 0.00000 0
M V30 2 C 3.52500 1.68125 0.00000 0
M V30 3 C 8.70625 7.60000 0.00000 0
M V30 4 C 8.11875 7.31875 0.00000 0
M V30 5 C 9.25625 7.28750 0.00000 0
M V30 6 C 8.11250 6.66875 0.00000 0
M V30 7 C 9.25625 6.65625 0.00000 0
M V30 8 C 7.56250 6.38125 0.00000 0
M V30 9 C 8.65625 6.34375 0.00000 0
M V30 10 C 8.66250 5.71250 0.00000 0
M V30 11 C 8.11250 5.44375 0.00000 0
M V30 12 N 8.00625 4.91875 0.00000 0
M V30 13 C 9.22500 4.79375 0.00000 0
M V30 14 C 9.09375 5.54375 0.00000 0
M V30 15 C 6.97500 4.81250 0.00000 0
M V30 16 C 6.40625 4.46875 0.00000 0
M V30 17 C 7.54375 4.48750 0.00000 0
M V30 18 C 8.63750 4.46250 0.00000 0
M V30 19 C 6.40625 3.86875 0.00000 0
M V30 20 C 7.55000 3.83750 0.00000 0
M V30 21 C 8.63750 3.85625 0.00000 0
M V30 22 C 9.77500 3.82500 0.00000 0
M V30 23 C 2.45625 3.58750 0.00000 0
M V30 24 C 3.03125 3.90625 0.00000 0
M V30 25 C 1.71250 4.04375 0.00000 0
M V30 26 C 3.53125 3.60000 0.00000 0
M V30 27 C 5.30625 3.86250 0.00000 0
M V30 28 C 4.68125 3.54375 0.00000 0
M V30 29 C 5.83750 3.56250 0.00000 0
M V30 30 C 6.96875 3.55000 0.00000 0
M V30 31 C 10.21875 3.68125 0.00000 0
M V30 32 C 9.20625 3.52500 0.00000 0
M V30 33 C 2.45625 2.95625 0.00000 0
M V30 34 C 4.68125 2.92500 0.00000 0
M V30 35 C 5.84375 2.91250 0.00000 0
M V30 36 C 3.53125 2.94375 0.00000 0
M V30 37 C 2.98750 2.65000 0.00000 0
M V30 38 N 4.02500 2.76250 0.00000 0
M V30 39 C 5.29375 2.63125 0.00000 0
M V30 40 C 2.84375 2.13750 0.00000 0
M V30 41 C 4.68125 1.66875 0.00000 0
M V30 42 C 3.52500 1.04375 0.00000 0
M V30 43 C 2.98125 0.76250 0.00000 0
M V30 44 C 4.11875 0.75625 0.00000 0
M V30 45 C 4.11875 0.12500 0.00000 0
M V30 46 C 3.56250 -0.16250 0.00000 0
M V30 47 C 7.56250 5.71250 0.00000 0
M V30 48 C 9.76875 4.47500 0.00000 0
M V30 49 C 4.68125 1.03125 0.00000 0
M V30 50 C 2.98125 0.11875 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 2 3 4
M V30 3 1 3 5
M V30 4 1 4 6
M V30 5 2 5 7
M V30 6 1 6 8
M V30 7 1 11 12
M V30 8 1 13 14
M V30 9 1 15 16
M V30 10 1 12 17
M V30 11 1 12 18
M V30 12 2 16 19
M V30 13 1 17 20
M V30 14 2 23 24
M V30 15 1 23 25
M V30 16 1 24 26
M V30 17 1 27 28
M V30 18 2 27 29
M V30 19 1 19 29
M V30 20 1 19 30
M V30 21 1 22 31
M V30 22 2 20 30
M V30 23 2 28 34
M V30 24 1 36 38
M V30 25 2 33 37
M V30 26 1 36 37
M V30 27 1 34 38
M V30 28 1 37 40
M V30 29 1 1 38
M V30 30 1 2 42
M V30 31 1 42 43
M V30 32 2 42 44
M V30 33 1 44 49
M V30 34 2 45 46
M V30 35 2 6 9
M V30 36 2 8 47
M V30 37 2 10 11
M V30 38 2 15 17
M V30 39 2 13 48
M V30 40 2 22 32
M V30 41 2 26 36
M V30 42 2 35 39
M V30 43 2 41 49
M V30 44 1 9 10
M V30 45 1 7 9
M V30 46 1 11 47
M V30 47 1 13 18
M V30 48 1 22 48
M V30 49 1 21 32
M V30 50 2 18 21
M V30 51 1 29 35
M V30 52 1 34 39
M V30 53 1 23 33
M V30 54 1 1 41
M V30 55 1 44 45
M V30 56 1 46 50
M V30 57 2 43 50
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
160.00000
> <Source>
2008275779_18_chem
$$$$
| Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc5ccccc5c4)c4ccc(C)cc4C)cc3)cc2)c2ccc3ccccc3c2)c(C)c1 | [C][C][=C][C][=C][Branch2][=Branch1][Branch2][N][Branch2][Branch1][=Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring2][P] | InChI=1S/C48H40N2/c1-33-13-27-47(35(3)29-33)49(45-25-19-37-9-5-7-11-41(37)31-45)43-21-15-39(16-22-43)40-17-23-44(24-18-40)50(48-28-14-34(2)30-36(48)4)46-26-20-38-10-6-8-12-42(38)32-46/h5-32H,1-4H3 | |
2008275949_47_chem | 2008275949_47_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 16 1 0 0
M V30 BEGIN ATOM
M V30 1 C 2.07042 8.83099 0.00000 0
M V30 2 C 2.84507 7.84507 0.00000 0
M V30 3 O 2.21127 6.91549 0.00000 0
M V30 4 C 2.88732 5.83099 0.00000 0
M V30 5 O 2.23944 4.97183 0.00000 0
M V30 6 C 2.91549 3.85915 0.00000 0
M V30 7 C 2.36620 2.88732 0.00000 0
M V30 8 O 2.85915 2.02817 0.00000 0
M V30 9 C 2.39437 0.95775 0.00000 0
M V30 10 C 2.90141 0.07042 0.00000 0
M V30 11 O 3.91549 7.92958 0.00000 0
M V30 12 C 2.54930 9.87324 0.00000 0
M V30 13 C 4.07042 5.78873 0.00000 0
M V30 14 C 0.88732 8.84507 0.00000 0
M V30 15 F 3.18310 0.08451 0.00000 0
M V30 16 F 3.18310 0.08451 0.00000 0
M V30 17 F 3.18310 0.08451 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 4 13
M V30 5 1 4 5
M V30 6 1 5 6
M V30 7 1 6 7
M V30 8 1 7 8
M V30 9 1 8 9
M V30 10 1 9 10
M V30 11 2 2 11
M V30 12 1 1 12
M V30 13 2 14 1
M V30 14 1 10 15
M V30 15 1 10 16
M V30 16 1 10 17
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 10 15 16 17) XBONDS=(1 10) LABEL=CF3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
71.00000
> <Source>
2008275949_47_chem
$$$$
| C=C(C)C(=O)OC(C)OCCOCC(F)(F)F | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C10H15F3O4/c1-7(2)9(14)17-8(3)16-5-4-15-6-10(11,12)13/h8H,1,4-6H2,2-3H3 | |
2008276174_4_chem | 2008276174_4_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 33 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.26829 3.14634 0.00000 0
M V30 2 C 8.26829 2.31707 0.00000 0
M V30 3 C 3.51220 1.12195 0.00000 0
M V30 4 C 3.51220 1.90244 0.00000 0
M V30 5 C 2.12195 1.90244 0.00000 0
M V30 6 C 1.36585 2.14634 0.00000 0
M V30 7 C 9.60976 2.31707 0.00000 0
M V30 8 C 10.34146 2.07317 0.00000 0
M V30 9 C 5.53659 2.29268 0.00000 0
M V30 10 C 6.19512 1.90244 0.00000 0
M V30 11 O 4.00000 3.26829 0.00000 0
M V30 12 C 8.92683 1.90244 0.00000 0
M V30 13 O 7.41463 1.29268 0.00000 0
M V30 14 C 2.80488 2.29268 0.00000 0
M V30 15 C 9.58537 3.17073 0.00000 0
M V30 16 C 2.12195 1.09756 0.00000 0
M V30 17 C 4.14634 2.26829 0.00000 0
M V30 18 C 10.34146 3.36585 0.00000 0
M V30 19 C 1.36585 0.85366 0.00000 0
M V30 20 O 4.70732 2.07317 0.00000 0
M V30 21 O 6.70732 2.46341 0.00000 0
M V30 22 O 10.65854 2.90244 0.00000 0
M V30 23 O 0.78049 1.63415 0.00000 0
M V30 24 C 8.90244 3.53659 0.00000 0
M V30 25 C 2.80488 0.70732 0.00000 0
M V30 26 C 7.63415 1.95122 0.00000 0
M V30 27 O 1.00000 0.24390 0.00000 0
M V30 28 O 10.43902 1.51220 0.00000 0
M V30 29 O 0.97561 3.04878 0.00000 0
M V30 30 O 10.43902 4.31707 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 7 12
M V30 7 1 5 14
M V30 8 1 15 24
M V30 9 1 16 25
M V30 10 1 4 17
M V30 11 1 15 18
M V30 12 1 2 26
M V30 13 1 16 19
M V30 14 1 9 20
M V30 15 1 10 21
M V30 16 1 18 22
M V30 17 1 6 23
M V30 18 2 7 15
M V30 19 2 5 16
M V30 20 2 3 25
M V30 21 2 13 26
M V30 22 2 11 17
M V30 23 2 4 14
M V30 24 2 2 12
M V30 25 2 6 29
M V30 26 1 21 26
M V30 27 2 18 30
M V30 28 2 8 28
M V30 29 2 1 24
M V30 30 1 17 20
M V30 31 1 23 19
M V30 32 2 19 27
M V30 33 1 8 22
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
41.00000
> <Source>
2008276174_4_chem
$$$$
| O=C(OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O | [O][=C][Branch2][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O] | InChI=1S/C20H10O10/c21-15(9-1-3-11-13(7-9)19(25)29-17(11)23)27-5-6-28-16(22)10-2-4-12-14(8-10)20(26)30-18(12)24/h1-4,7-8H,5-6H2 | |
2008276225_7_chem | 2008276225_7_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 1 0 0
M V30 BEGIN ATOM
M V30 1 C 5.75000 1.28571 0.00000 0
M V30 2 C 2.50000 1.28571 0.00000 0
M V30 3 N 8.17857 1.28571 0.00000 0
M V30 4 O 2.46429 3.75000 0.00000 0
M V30 5 O 5.75000 3.75000 0.00000 0
M V30 6 C 0.00000 1.32143 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 2 4
M V30 3 2 1 5
M V30 4 1 1 2
M V30 5 1 6 2
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 6 2) XBONDS=(2 2 4) LABEL=CH3CH
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
28.00000
> <Source>
2008276225_7_chem
$$$$
| CC(O)C(N)=O | [C][C][Branch1][C][O][C][Branch1][C][N][=O] | InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6) | |
2008277369_5_chem | 2008277369_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.14286 3.57143 0.00000 0
M V30 2 C 7.00000 3.57143 0.00000 0
M V30 3 C 5.14286 3.00000 0.00000 0
M V30 4 S 3.00000 0.71429 0.00000 0
M V30 5 S 6.78571 0.78571 0.00000 0
M V30 6 C 2.07143 2.00000 0.00000 0
M V30 7 C 8.21429 2.00000 0.00000 0
M V30 8 C 10.28571 2.00000 0.00000 0
M V30 9 C 7.64286 5.42857 0.00000 0
M V30 10 C 2.71429 5.42857 0.00000 0
M V30 11 C 0.07143 2.00000 0.00000 0
M V30 12 C 5.21429 0.85714 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 10
M V30 2 1 2 9
M V30 3 1 1 3
M V30 4 1 2 3
M V30 5 1 6 11
M V30 6 1 4 6
M V30 7 1 5 7
M V30 8 1 4 12
M V30 9 1 5 12
M V30 10 2 1 6
M V30 11 2 2 7
M V30 12 2 3 12
M V30 13 1 7 8
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
14.00000
> <Source>
2008277369_5_chem
$$$$
| Cc1sc2sc(C)c(C)c2c1C | [C][C][S][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Ring1][#Branch2][C] | InChI=1S/C10H12S2/c1-5-7(3)11-10-9(5)6(2)8(4)12-10/h1-4H3 | |
2008279331_3_chem | 2008279331_3_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.06667 5.66667 0.00000 0
M V30 2 S 2.13333 7.66667 0.00000 0
M V30 3 N 4.66667 6.13333 0.00000 0
M V30 4 C 7.13333 7.60000 0.00000 0
M V30 5 C 5.13333 2.66667 0.00000 0
M V30 6 C 0.06667 2.73333 0.00000 0
M V30 7 O 6.66667 1.13333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 3 5
M V30 5 1 5 6
M V30 6 2 1 6
M V30 7 2 5 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
15.00000
> <Source>
2008279331_3_chem
$$$$
| Cn1sccc1=O | [C][N][S][C][=C][C][Ring1][Branch1][=O] | InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 | |
2008280331_29_chem | 2008280331_29_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 35 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.45161 6.48387 0.00000 0
M V30 2 C 4.77419 5.35484 0.00000 0
M V30 3 C 7.32258 5.35484 0.00000 0
M V30 4 N 7.12903 3.45161 0.00000 0
M V30 5 C 8.61290 3.16129 0.00000 0
M V30 6 C 11.03226 3.12903 0.00000 0
M V30 7 C 12.45161 3.12903 0.00000 0
M V30 8 C 15.00000 3.12903 0.00000 0
M V30 9 C 9.19355 2.03226 0.00000 0
M V30 10 C 10.41935 2.09677 0.00000 0
M V30 11 C 13.03226 2.06452 0.00000 0
M V30 12 C 14.32258 2.03226 0.00000 0
M V30 13 C 4.77419 0.90323 0.00000 0
M V30 14 C 7.32258 0.96774 0.00000 0
M V30 15 C 8.61290 1.00000 0.00000 0
M V30 16 C 11.00000 0.93548 0.00000 0
M V30 17 C 12.45161 0.93548 0.00000 0
M V30 18 C 14.93548 0.96774 0.00000 0
M V30 19 C 5.35484 -0.12903 0.00000 0
M V30 20 C 6.67742 6.45161 0.00000 0
M V30 21 C 5.41935 4.25806 0.00000 0
M V30 22 C 6.70968 4.25806 0.00000 0
M V30 23 C 9.19355 4.19355 0.00000 0
M V30 24 C 10.48387 4.19355 0.00000 0
M V30 25 C 13.00000 4.16129 0.00000 0
M V30 26 C 14.35484 4.16129 0.00000 0
M V30 27 C 5.41935 2.03226 0.00000 0
M V30 28 C 6.70968 2.03226 0.00000 0
M V30 29 C 6.70968 -0.16129 0.00000 0
M V30 30 C 9.32258 -0.19355 0.00000 0
M V30 31 C 13.19355 -0.19355 0.00000 0
M V30 32 C 14.29032 -0.19355 0.00000 0
M V30 33 C 4.87097 7.58065 0.00000 0
M V30 34 C 4.77419 -1.32258 0.00000 0
M V30 35 C 10.45161 -0.16129 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 33
M V30 2 1 1 2
M V30 3 1 3 20
M V30 4 1 21 22
M V30 5 1 4 22
M V30 6 1 5 23
M V30 7 1 6 24
M V30 8 1 7 25
M V30 9 1 8 26
M V30 10 1 4 5
M V30 11 1 6 7
M V30 12 1 4 28
M V30 13 1 9 10
M V30 14 1 11 12
M V30 15 1 13 27
M V30 16 1 14 28
M V30 17 1 9 15
M V30 18 1 10 16
M V30 19 1 11 17
M V30 20 1 12 18
M V30 21 1 16 17
M V30 22 1 19 29
M V30 23 1 31 32
M V30 24 2 1 20
M V30 25 2 2 21
M V30 26 2 3 22
M V30 27 2 23 24
M V30 28 2 25 26
M V30 29 2 5 9
M V30 30 2 10 6
M V30 31 2 7 11
M V30 32 2 8 12
M V30 33 2 27 28
M V30 34 2 13 19
M V30 35 2 14 29
M V30 36 2 30 15
M V30 37 2 16 35
M V30 38 2 31 17
M V30 39 2 18 32
M V30 40 1 19 34
M V30 41 1 30 35
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
31.00000
> <Source>
2008280331_29_chem
$$$$
| Cc1ccc(N(c2ccc(C)cc2)c2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1 | [C][C][=C][C][=C][Branch2][Ring2][S][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][Ring2][Ring1][C][=C][Ring1][=Branch1][Ring1][S][=C][Ring1][N][Ring1][S][C][=C][Ring2][Ring2][C] | InChI=1S/C34H25N/c1-22-12-16-25(17-13-22)35(26-18-14-23(2)15-19-26)32-21-20-30-28-9-4-7-24-6-3-8-27(33(24)28)29-10-5-11-31(32)34(29)30/h3-21H,1-2H3 | |
2008280649_2_chem | 2008280649_2_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 5 0 0 0
M V30 BEGIN ATOM
M V30 1 N 10.81818 5.68182 0.00000 0
M V30 2 C 4.72727 5.22727 0.00000 0
M V30 3 N 5.68182 2.09091 0.00000 0
M V30 4 N 9.81818 2.09091 0.00000 0
M V30 5 N 7.45455 7.81818 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 2 2 5
M V30 5 2 1 4
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
22.00000
> <Source>
2008280649_2_chem
$$$$
| c1nnn[nH]1 | [C][=N][N][=N][NH1][Ring1][Branch1] | InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) | |
2008281723_11_chem | 2008281723_11_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.16364 6.18182 0.00000 0
M V30 2 C 3.63636 6.20000 0.00000 0
M V30 3 C 4.32727 6.18182 0.00000 0
M V30 4 N 3.50909 5.09091 0.00000 0
M V30 5 C 8.69091 6.18182 0.00000 0
M V30 6 C 10.12727 6.20000 0.00000 0
M V30 7 C 7.94545 6.16364 0.00000 0
M V30 8 C 2.54545 5.56364 0.00000 0
M V30 9 C 3.25455 5.56364 0.00000 0
M V30 10 C 6.80000 5.52727 0.00000 0
M V30 11 C 4.32727 4.94545 0.00000 0
M V30 12 C 5.76364 4.94545 0.00000 0
M V30 13 C 3.23636 4.30909 0.00000 0
M V30 14 C 2.16364 3.69091 0.00000 0
M V30 15 C 3.63636 3.70909 0.00000 0
M V30 16 C 2.52727 3.05455 0.00000 0
M V30 17 C 2.16364 2.43636 0.00000 0
M V30 18 C 1.07273 1.80000 0.00000 0
M V30 19 C 0.00000 1.20000 0.00000 0
M V30 20 C 1.45455 1.21818 0.00000 0
M V30 21 C 0.36364 0.58182 0.00000 0
M V30 22 C 2.54545 6.81818 0.00000 0
M V30 23 C 3.27273 6.81818 0.00000 0
M V30 24 C 9.03636 6.80000 0.00000 0
M V30 25 C 9.74545 6.80000 0.00000 0
M V30 26 C 7.54545 5.52727 0.00000 0
M V30 27 C 9.05455 5.54545 0.00000 0
M V30 28 C 9.74545 5.54545 0.00000 0
M V30 29 C 4.72727 5.56364 0.00000 0
M V30 30 C 5.41818 5.56364 0.00000 0
M V30 31 C 6.50909 4.92727 0.00000 0
M V30 32 C 4.72727 4.29091 0.00000 0
M V30 33 C 5.40000 4.29091 0.00000 0
M V30 34 C 2.54545 4.30909 0.00000 0
M V30 35 C 3.25455 3.05455 0.00000 0
M V30 36 C 1.47273 2.43636 0.00000 0
M V30 37 C 0.36364 1.81818 0.00000 0
M V30 38 C 1.09091 0.56364 0.00000 0
M V30 39 C 2.12727 4.92727 0.00000 0
M V30 40 C 0.01818 -0.07273 0.00000 0
M V30 41 C 4.72727 6.76364 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 22
M V30 2 1 2 23
M V30 3 1 5 24
M V30 4 1 6 25
M V30 5 1 2 3
M V30 6 1 5 7
M V30 7 1 8 9
M V30 8 1 10 26
M V30 9 1 27 28
M V30 10 1 8 39
M V30 11 1 4 9
M V30 12 1 11 29
M V30 13 1 12 30
M V30 14 1 4 11
M V30 15 1 12 31
M V30 16 1 4 13
M V30 17 1 32 33
M V30 18 1 14 34
M V30 19 1 13 15
M V30 20 1 16 35
M V30 21 1 16 17
M V30 22 1 18 36
M V30 23 1 19 37
M V30 24 1 18 20
M V30 25 1 21 38
M V30 26 1 21 40
M V30 27 2 22 23
M V30 28 2 24 25
M V30 29 2 1 8
M V30 30 2 2 9
M V30 31 2 7 26
M V30 32 2 5 27
M V30 33 2 6 28
M V30 34 2 29 30
M V30 35 2 10 31
M V30 36 2 11 32
M V30 37 2 12 33
M V30 38 2 13 34
M V30 39 2 14 16
M V30 40 2 15 35
M V30 41 2 17 36
M V30 42 2 18 37
M V30 43 2 19 21
M V30 44 2 20 38
M V30 45 1 3 41
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
55.00000
> <Source>
2008281723_11_chem
$$$$
| CCc1cccc(C)c1N(c1ccc(/C=C/C=C/c2ccccc2)cc1)c1ccc(/C=C/c2ccc(C)cc2)cc1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][/C][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | InChI=1S/C40H37N/c1-4-37-16-10-11-32(3)40(37)41(39-29-25-36(26-30-39)22-21-35-19-17-31(2)18-20-35)38-27-23-34(24-28-38)15-9-8-14-33-12-6-5-7-13-33/h5-30H,4H2,1-3H3/b14-8+,15-9+,22-21+ | |
2008284471_2_chem | 2008284471_2_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 37 1 0 0
M V30 BEGIN ATOM
M V30 1 C 2.34615 1.27564 0.00000 0
M V30 2 C 2.94872 1.58974 0.00000 0
M V30 3 C 3.53205 1.25000 0.00000 0
M V30 4 C 5.28205 1.59615 0.00000 0
M V30 5 C 4.70513 1.25000 0.00000 0
M V30 6 C 5.87821 1.24359 0.00000 0
M V30 7 O 6.42949 1.71154 0.00000 0
M V30 8 C 7.07692 1.24359 0.00000 0
M V30 9 C 7.65385 1.58333 0.00000 0
M V30 10 C 8.26282 1.23718 0.00000 0
M V30 11 C 10.01282 1.57692 0.00000 0
M V30 12 C 9.43590 1.23077 0.00000 0
M V30 13 C 10.60897 1.23718 0.00000 0
M V30 14 O 11.14744 1.69231 0.00000 0
M V30 15 C 2.35256 0.56410 0.00000 0
M V30 16 C 3.52564 0.56410 0.00000 0
M V30 17 C 4.69872 0.56410 0.00000 0
M V30 18 C 5.89103 0.56410 0.00000 0
M V30 19 C 7.07692 0.55128 0.00000 0
M V30 20 C 8.25000 0.55128 0.00000 0
M V30 21 C 9.42949 0.55769 0.00000 0
M V30 22 C 10.60897 0.55128 0.00000 0
M V30 23 S 4.05769 0.32692 0.00000 0
M V30 24 C 2.94872 0.21795 0.00000 0
M V30 25 C 5.29487 0.21154 0.00000 0
M V30 26 C 7.66667 0.21154 0.00000 0
M V30 27 C 8.18590 -0.03205 0.00000 0
M V30 28 C 8.82692 0.21154 0.00000 0
M V30 29 C 9.37179 -0.03205 0.00000 0
M V30 30 C 10.02564 0.20513 0.00000 0
M V30 31 C 11.79487 1.21154 0.00000 0
M V30 32 C 1.75000 1.60256 0.00000 0
M V30 33 O 4.23718 0.33333 0.00000 0
M V30 34 O 4.23718 0.33333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 32
M V30 2 1 1 2
M V30 3 2 2 3
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 1 8 9
M V30 9 2 9 10
M V30 10 1 11 12
M V30 11 2 11 13
M V30 12 1 13 14
M V30 13 2 1 15
M V30 14 1 3 16
M V30 15 2 5 17
M V30 16 1 6 18
M V30 17 2 8 19
M V30 18 1 10 20
M V30 19 2 12 21
M V30 20 1 13 22
M V30 21 1 15 24
M V30 22 2 16 24
M V30 23 1 17 25
M V30 24 2 18 25
M V30 25 1 19 26
M V30 26 2 20 26
M V30 27 1 20 28
M V30 28 1 21 30
M V30 29 2 30 22
M V30 30 1 14 31
M V30 31 1 28 29
M V30 32 1 21 28
M V30 33 1 27 28
M V30 34 1 23 16
M V30 35 1 23 17
M V30 36 2 23 33
M V30 37 2 23 34
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 23 33 34) XBONDS=(2 34 35) LABEL=SO2
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
156.00000
> <Source>
2008284471_2_chem
$$$$
| COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S] | InChI=1S/C29H28O4S/c1-21-5-17-27(18-6-21)34(30,31)28-19-15-26(16-20-28)33-25-13-9-23(10-14-25)29(2,3)22-7-11-24(32-4)12-8-22/h5-20H,1-4H3 | |
2008284685_17_chem | 2008284685_17_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.50000 1.88095 0.00000 0
M V30 2 C 2.69048 1.88095 0.00000 0
M V30 3 C 3.23810 3.00000 0.00000 0
M V30 4 C 4.23810 3.28571 0.00000 0
M V30 5 C 7.50000 1.88095 0.00000 0
M V30 6 C 8.59524 1.88095 0.00000 0
M V30 7 O 5.40476 2.07143 0.00000 0
M V30 8 C 6.80952 2.95238 0.00000 0
M V30 9 C 5.40476 3.28571 0.00000 0
M V30 10 C 7.73810 0.57143 0.00000 0
M V30 11 C 5.42857 4.57143 0.00000 0
M V30 12 C 5.38095 5.80952 0.00000 0
M V30 13 C 7.76190 5.52381 0.00000 0
M V30 14 C 0.88095 2.95238 0.00000 0
M V30 15 C 9.21429 2.88095 0.00000 0
M V30 16 C 2.64286 4.04762 0.00000 0
M V30 17 C 1.50000 4.04762 0.00000 0
M V30 18 C 7.45238 4.04762 0.00000 0
M V30 19 C 8.71429 4.04762 0.00000 0
M V30 20 C 9.57143 5.52381 0.00000 0
M V30 21 C 9.52381 0.57143 0.00000 0
M V30 22 O 4.21429 4.57143 0.00000 0
M V30 23 C 5.38095 0.92857 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 23 10
M V30 5 1 11 12
M V30 6 1 12 13
M V30 7 2 1 14
M V30 8 1 4 9
M V30 9 1 11 9
M V30 10 1 15 19
M V30 11 1 3 16
M V30 12 1 14 17
M V30 13 1 7 9
M V30 14 1 23 7
M V30 15 2 16 17
M V30 16 2 13 20
M V30 17 2 10 21
M V30 18 2 2 3
M V30 19 2 5 8
M V30 20 2 6 15
M V30 21 1 8 18
M V30 22 2 18 19
M V30 23 1 9 8
M V30 24 2 22 4
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
42.00000
> <Source>
2008284685_17_chem
$$$$
| C=CCCC(OCC=C)(C(=O)c1ccccc1)c1ccccc1 | [C][=C][C][C][C][Branch1][Branch1][O][C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C21H22O2/c1-3-5-16-21(23-17-4-2,19-14-10-7-11-15-19)20(22)18-12-8-6-9-13-18/h3-4,6-15H,1-2,5,16-17H2 | |
2008285435_46_chem | 2008285435_46_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.57895 3.36842 0.00000 0
M V30 2 C 10.15789 3.05263 0.00000 0
M V30 3 C 8.05263 1.84211 0.00000 0
M V30 4 C 1.52632 2.31579 0.00000 0
M V30 5 C 0.15789 1.36842 0.00000 0
M V30 6 N 2.52632 1.52632 0.00000 0
M V30 7 C 4.31579 1.63158 0.00000 0
M V30 8 C 0.57895 -0.10526 0.00000 0
M V30 9 C 2.15789 -0.26316 0.00000 0
M V30 10 C 6.10526 4.00000 0.00000 0
M V30 11 C 4.63158 3.26316 0.00000 0
M V30 12 C 9.57895 1.63158 0.00000 0
M V30 13 C 7.05263 0.47368 0.00000 0
M V30 14 C 8.89474 4.00000 0.00000 0
M V30 15 C 5.31579 0.52632 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 10
M V30 2 1 2 14
M V30 3 1 1 3
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 7 11
M V30 7 1 6 7
M V30 8 1 3 12
M V30 9 1 5 8
M V30 10 1 13 15
M V30 11 1 8 9
M V30 12 1 6 9
M V30 13 2 10 11
M V30 14 2 1 14
M V30 15 2 2 12
M V30 16 2 7 15
M V30 17 2 3 13
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
19.00000
> <Source>
2008285435_46_chem
$$$$
| c1cc2ccc(N3CCCC3)ccc-2c1 | [C][=C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][Ring1][N][=C][Ring1][#C] | InChI=1S/C14H15N/c1-2-11-15(10-1)14-8-6-12-4-3-5-13(12)7-9-14/h3-9H,1-2,10-11H2 | |
2008285516_6_chem | 2008285516_6_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.38843 -0.13223 0.00000 0
M V30 2 C 8.64463 -0.12397 0.00000 0
M V30 3 C 9.76033 0.51240 0.00000 0
M V30 4 C 10.50413 0.51240 0.00000 0
M V30 5 C 10.51240 -0.76033 0.00000 0
M V30 6 C 9.75207 -0.76033 0.00000 0
M V30 7 N 8.16529 -0.61983 0.00000 0
M V30 8 C 6.21488 -0.52893 0.00000 0
M V30 9 C 6.23140 0.19835 0.00000 0
M V30 10 C 12.74380 0.29752 0.00000 0
M V30 11 C 12.76033 -0.44628 0.00000 0
M V30 12 C 7.50413 -0.52893 0.00000 0
M V30 13 C 7.51240 0.20661 0.00000 0
M V30 14 C 14.04132 0.28926 0.00000 0
M V30 15 C 14.02479 -0.45455 0.00000 0
M V30 16 C 10.87603 -0.11570 0.00000 0
M V30 17 C 11.61983 -0.11570 0.00000 0
M V30 18 C 13.37190 0.66116 0.00000 0
M V30 19 C 13.39669 -0.81818 0.00000 0
M V30 20 C 6.85950 0.57025 0.00000 0
M V30 21 C 6.86777 -0.90909 0.00000 0
M V30 22 N 14.61157 -0.67769 0.00000 0
M V30 23 N 12.00000 -0.57025 0.00000 0
M V30 24 N 5.52893 -0.80165 0.00000 0
M V30 25 O 8.12397 0.55372 0.00000 0
M V30 26 O 11.96694 0.61157 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 2 5 6
M V30 4 1 8 9
M V30 5 1 10 11
M V30 6 2 12 13
M V30 7 2 14 15
M V30 8 1 5 16
M V30 9 1 7 12
M V30 10 1 14 18
M V30 11 1 15 19
M V30 12 1 13 20
M V30 13 1 10 26
M V30 14 1 1 6
M V30 15 2 11 19
M V30 16 1 13 25
M V30 17 2 8 21
M V30 18 1 12 21
M V30 19 2 9 20
M V30 20 1 11 23
M V30 21 1 2 25
M V30 22 1 17 26
M V30 23 2 4 16
M V30 24 2 1 3
M V30 25 2 10 18
M V30 26 2 2 7
M V30 27 2 17 23
M V30 28 1 8 24
M V30 29 1 16 17
M V30 30 1 15 22
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
121.00000
> <Source>
2008285516_6_chem
$$$$
| Nc1ccc2oc(-c3ccc(-c4nc5cc(N)ccc5o4)cc3)nc2c1 | [N][C][=C][C][=C][O][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C20H14N4O2/c21-13-5-7-17-15(9-13)23-19(25-17)11-1-2-12(4-3-11)20-24-16-10-14(22)6-8-18(16)26-20/h1-10H,21-22H2 | |
2008285617_5_chem | 2008285617_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.90909 0.75758 0.00000 0
M V30 2 C 4.90909 3.06061 0.00000 0
M V30 3 C 8.60606 3.12121 0.00000 0
M V30 4 C 3.00000 4.12121 0.00000 0
M V30 5 O 9.30303 1.60606 0.00000 0
M V30 6 C 6.72727 4.18182 0.00000 0
M V30 7 C 1.12121 3.00000 0.00000 0
M V30 8 C 1.12121 0.78788 0.00000 0
M V30 9 O 6.30303 6.96970 0.00000 0
M V30 10 C 2.90909 -0.36364 0.00000 0
M V30 11 C 10.48485 4.21212 0.00000 0
M V30 12 C 7.57576 1.00000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 4 7
M V30 3 1 3 5
M V30 4 1 2 6
M V30 5 1 3 6
M V30 6 1 8 10
M V30 7 2 7 8
M V30 8 2 6 9
M V30 9 2 1 10
M V30 10 2 2 4
M V30 11 1 3 12
M V30 12 1 3 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
33.00000
> <Source>
2008285617_5_chem
$$$$
| CC(C)(O)C(=O)c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3 | |
2008285681_4_chem | 2008285681_4_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.01818 -0.03636 0.00000 0
M V30 2 C 3.69091 -0.16364 0.00000 0
M V30 3 C 5.78182 -0.27273 0.00000 0
M V30 4 C 8.25455 -0.29091 0.00000 0
M V30 5 C 10.23636 -0.34545 0.00000 0
M V30 6 O 3.61818 2.03636 0.00000 0
M V30 7 O 8.18182 1.87273 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 7 4
M V30 2 2 6 2
M V30 3 1 1 2
M V30 4 1 2 3
M V30 5 1 3 4
M V30 6 1 4 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
55.00000
> <Source>
2008285681_4_chem
$$$$
| CC(=O)CC(C)=O | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=O] | InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 | |
2008285789_3_chem | 2008285789_3_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.67500 1.15000 0.00000 0
M V30 2 C 3.80000 -0.07500 0.00000 0
M V30 3 C 2.35000 -0.07500 0.00000 0
M V30 4 C 4.45000 1.17500 0.00000 0
M V30 5 O 5.82500 1.30000 0.00000 0
M V30 6 C 9.52500 -0.07500 0.00000 0
M V30 7 C 8.15000 -0.07500 0.00000 0
M V30 8 C 7.40000 1.20000 0.00000 0
M V30 9 C 9.50000 2.40000 0.00000 0
M V30 10 C 2.35000 2.40000 0.00000 0
M V30 11 C 3.77500 2.40000 0.00000 0
M V30 12 C 8.07500 2.40000 0.00000 0
M V30 13 C 10.22500 1.17500 0.00000 0
M V30 14 C 0.22500 1.15000 0.00000 0
M V30 15 C 10.22500 3.55000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 4 5
M V30 3 1 5 8
M V30 4 1 8 12
M V30 5 1 1 10
M V30 6 1 9 15
M V30 7 1 9 13
M V30 8 1 4 11
M V30 9 2 10 11
M V30 10 2 9 12
M V30 11 2 2 4
M V30 12 2 6 13
M V30 13 2 7 8
M V30 14 2 1 3
M V30 15 1 6 7
M V30 16 1 1 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
40.00000
> <Source>
2008285789_3_chem
$$$$
| Cc1ccc(Oc2cccc(C)c2)cc1 | [C][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=C] | InChI=1S/C14H14O/c1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14/h3-10H,1-2H3 | |
2008285789_6_chem | 2008285789_6_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.77500 1.00000 0.00000 0
M V30 2 C 3.80000 -0.20000 0.00000 0
M V30 3 C 2.52500 -0.20000 0.00000 0
M V30 4 C 7.50000 1.05000 0.00000 0
M V30 5 O 5.92500 1.15000 0.00000 0
M V30 6 C 9.62500 -0.20000 0.00000 0
M V30 7 C 8.25000 -0.20000 0.00000 0
M V30 8 C 4.55000 1.02500 0.00000 0
M V30 9 C 9.60000 2.25000 0.00000 0
M V30 10 C 10.27500 1.10000 0.00000 0
M V30 11 C 3.87500 2.25000 0.00000 0
M V30 12 C 2.47500 2.25000 0.00000 0
M V30 13 C 8.17500 2.25000 0.00000 0
M V30 14 C 10.32500 3.45000 0.00000 0
M V30 15 C 0.35000 1.00000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 4 5
M V30 3 1 6 7
M V30 4 1 5 8
M V30 5 1 8 11
M V30 6 1 4 13
M V30 7 1 1 12
M V30 8 1 9 10
M V30 9 2 11 12
M V30 10 2 9 13
M V30 11 2 6 10
M V30 12 2 4 7
M V30 13 2 2 8
M V30 14 2 1 3
M V30 15 1 1 15
M V30 16 1 9 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
40.00000
> <Source>
2008285789_6_chem
$$$$
| Cc1ccc(Oc2cccc(C)c2)cc1 | [C][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=C] | InChI=1S/C14H14O/c1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14/h3-10H,1-2H3 | |
2008291011_67_chem | 2008291011_67_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 54 60 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.28070 3.00585 0.00000 0
M V30 2 C 0.95906 3.53216 0.00000 0
M V30 3 C 10.08772 2.99415 0.00000 0
M V30 4 C 10.29240 3.52047 0.00000 0
M V30 5 C 1.80117 3.00000 0.00000 0
M V30 6 C 9.57895 2.99415 0.00000 0
M V30 7 C 1.28070 2.10526 0.00000 0
M V30 8 C 1.79532 2.09942 0.00000 0
M V30 9 C 9.57895 2.09942 0.00000 0
M V30 10 C 10.08187 2.09942 0.00000 0
M V30 11 C 0.95906 1.72515 0.00000 0
M V30 12 C 2.57895 1.63743 0.00000 0
M V30 13 C 3.61988 1.64327 0.00000 0
M V30 14 N 9.25731 1.70760 0.00000 0
M V30 15 C 5.16959 1.63743 0.00000 0
M V30 16 C 6.21053 1.63743 0.00000 0
M V30 17 C 8.77778 1.63743 0.00000 0
M V30 18 C 10.29240 1.71345 0.00000 0
M V30 19 N 2.00585 1.71930 0.00000 0
M V30 20 C 4.07602 1.71930 0.00000 0
M V30 21 C 4.59649 1.71930 0.00000 0
M V30 22 C 7.18713 1.71345 0.00000 0
M V30 23 C 1.80117 1.18713 0.00000 0
M V30 24 C 9.57310 1.19298 0.00000 0
M V30 25 C 10.07602 1.18713 0.00000 0
M V30 26 C 1.01754 0.74269 0.00000 0
M V30 27 C 2.06433 0.74854 0.00000 0
M V30 28 C 9.57895 0.29240 0.00000 0
M V30 29 C 10.08772 0.29240 0.00000 0
M V30 30 C 1.28070 0.30409 0.00000 0
M V30 31 C 0.95906 -0.07018 0.00000 0
M V30 32 C 1.01754 2.54971 0.00000 0
M V30 33 C 2.06433 2.56140 0.00000 0
M V30 34 C 9.31579 2.53801 0.00000 0
M V30 35 C 10.35673 2.54971 0.00000 0
M V30 36 C 2.84795 2.09942 0.00000 0
M V30 37 C 3.34503 2.09942 0.00000 0
M V30 38 C 5.43275 2.08772 0.00000 0
M V30 39 C 5.94152 2.08772 0.00000 0
M V30 40 C 8.02339 2.08772 0.00000 0
M V30 41 C 8.52632 2.08772 0.00000 0
M V30 42 C 2.84795 1.19298 0.00000 0
M V30 43 C 3.36842 1.19298 0.00000 0
M V30 44 C 5.43860 1.18713 0.00000 0
M V30 45 C 5.95322 1.18713 0.00000 0
M V30 46 C 8.02339 1.18713 0.00000 0
M V30 47 C 8.54386 1.18713 0.00000 0
M V30 48 C 1.27485 1.18713 0.00000 0
M V30 49 C 9.30994 0.74269 0.00000 0
M V30 50 C 10.35088 0.73099 0.00000 0
M V30 51 C 1.80702 0.30409 0.00000 0
M V30 52 C 7.76608 1.64327 0.00000 0
M V30 53 C 6.66667 1.71345 0.00000 0
M V30 54 C 10.28655 -0.08187 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 6
M V30 4 1 34 9
M V30 5 1 35 10
M V30 6 1 7 11
M V30 7 1 8 19
M V30 8 1 9 14
M V30 9 1 15 38
M V30 10 1 16 39
M V30 11 1 52 40
M V30 12 1 41 17
M V30 13 1 10 18
M V30 14 1 16 53
M V30 15 1 52 22
M V30 16 1 14 17
M V30 17 1 19 23
M V30 18 1 14 24
M V30 19 1 42 43
M V30 20 1 44 45
M V30 21 1 46 47
M V30 22 1 24 25
M V30 23 1 49 28
M V30 24 1 50 29
M V30 25 1 30 51
M V30 26 1 30 31
M V30 27 1 29 54
M V30 28 2 1 32
M V30 29 2 5 33
M V30 30 2 6 34
M V30 31 2 3 35
M V30 32 2 7 8
M V30 33 2 9 10
M V30 34 2 36 37
M V30 35 2 38 39
M V30 36 2 40 41
M V30 37 2 20 21
M V30 38 2 53 22
M V30 39 2 12 42
M V30 40 2 13 43
M V30 41 2 15 44
M V30 42 2 16 45
M V30 43 2 52 46
M V30 44 2 17 47
M V30 45 2 23 48
M V30 46 2 24 49
M V30 47 2 25 50
M V30 48 2 26 30
M V30 49 2 27 51
M V30 50 2 28 29
M V30 51 1 48 26
M V30 52 1 23 27
M V30 53 1 33 8
M V30 54 1 32 7
M V30 55 1 1 5
M V30 56 1 12 19
M V30 57 1 36 12
M V30 58 1 37 13
M V30 59 1 13 20
M V30 60 1 21 15
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
171.00000
> <Source>
2008291011_67_chem
$$$$
| Cc1ccc(N(c2ccc(/C=C\c3ccc(/C=C\c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5C)cc4)cc3)cc2)c2ccc(C)cc2C)cc1 | [C][C][=C][C][=C][Branch2][#Branch1][Ring1][N][Branch2][=Branch1][Ring1][C][=C][C][=C][Branch2][Branch1][#Branch1][/C][=C][\C][=C][C][=C][Branch2][Ring2][=Branch2][/C][=C][\C][=C][C][=C][Branch2][Ring1][O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Branch1][Branch1] | InChI=1S/C52H48N2/c1-37-7-25-47(26-8-37)53(51-33-11-39(3)35-41(51)5)49-29-21-45(22-30-49)19-17-43-13-15-44(16-14-43)18-20-46-23-31-50(32-24-46)54(48-27-9-38(2)10-28-48)52-34-12-40(4)36-42(52)6/h7-36H,1-6H3/b19-17-,20-18- | |
2008291018_1039_chem | 2008291018_1039_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 29 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.73684 2.21053 0.00000 0
M V30 2 O 7.15789 2.84211 0.00000 0
M V30 3 C 7.81579 9.15789 0.00000 0
M V30 4 O 6.28947 9.76316 0.00000 0
M V30 5 C 5.63158 8.52632 0.00000 0
M V30 6 C 3.28947 7.92105 0.00000 0
M V30 7 C 5.92105 7.26316 0.00000 0
M V30 8 O 6.92105 7.21053 0.00000 0
M V30 9 C 4.97368 6.26316 0.00000 0
M V30 10 C 5.31579 4.94737 0.00000 0
M V30 11 C 1.92105 4.21053 0.00000 0
M V30 12 Cl 0.02632 5.13158 0.00000 0
M V30 13 C 4.18421 4.15789 0.00000 0
M V30 14 O 6.28947 4.89474 0.00000 0
M V30 15 C 1.92105 2.81579 0.00000 0
M V30 16 O 6.55263 0.52632 0.00000 0
M V30 17 C 6.47368 1.63158 0.00000 0
M V30 18 N 4.97368 2.21053 0.00000 0
M V30 19 C 4.26316 8.92105 0.00000 0
M V30 20 C 3.71053 6.63158 0.00000 0
M V30 21 C 3.07895 4.92105 0.00000 0
M V30 22 C 4.21053 2.81579 0.00000 0
M V30 23 C 3.10526 2.15789 0.00000 0
M V30 24 C 8.21053 7.86842 0.00000 0
M V30 25 C 9.71053 3.13158 0.00000 0
M V30 26 C 10.10526 1.84211 0.00000 0
M V30 27 C 9.10526 0.89474 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 4 5
M V30 3 1 6 19
M V30 4 1 5 7
M V30 5 1 7 8
M V30 6 1 9 20
M V30 7 1 9 10
M V30 8 1 11 12
M V30 9 1 13 21
M V30 10 1 10 13
M V30 11 1 10 14
M V30 12 1 11 15
M V30 13 1 22 23
M V30 14 1 22 18
M V30 15 1 1 2
M V30 16 1 17 18
M V30 17 1 2 17
M V30 18 2 5 19
M V30 19 2 6 20
M V30 20 2 7 9
M V30 21 2 11 21
M V30 22 2 13 22
M V30 23 2 15 23
M V30 24 2 16 17
M V30 25 1 1 26
M V30 26 1 1 25
M V30 27 1 8 24
M V30 28 1 3 24
M V30 29 1 1 27
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
38.00000
> <Source>
2008291018_1039_chem
$$$$
| CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(O)c1cccc2c1OCCO2 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | InChI=1S/C20H22ClNO5/c1-20(2,3)27-19(24)22-15-8-7-12(21)11-14(15)17(23)13-5-4-6-16-18(13)26-10-9-25-16/h4-8,11,17,23H,9-10H2,1-3H3,(H,22,24) | |
2008291018_1396_chem | 2008291018_1396_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 30 0 0 0
M V30 BEGIN ATOM
M V30 1 O 4.71111 7.48889 0.00000 0
M V30 2 C 4.13333 6.44444 0.00000 0
M V30 3 C 2.28889 6.00000 0.00000 0
M V30 4 C 4.44444 5.37778 0.00000 0
M V30 5 C 2.51111 4.91111 0.00000 0
M V30 6 Cl 5.31111 5.40000 0.00000 0
M V30 7 C 3.55556 4.60000 0.00000 0
M V30 8 C 3.88889 3.51111 0.00000 0
M V30 9 O 4.71111 3.55556 0.00000 0
M V30 10 C 1.00000 2.77778 0.00000 0
M V30 11 C 1.97778 3.35556 0.00000 0
M V30 12 C 3.00000 2.77778 0.00000 0
M V30 13 C 5.48889 2.20000 0.00000 0
M V30 14 C 2.97778 1.66667 0.00000 0
M V30 15 C 6.64444 2.17778 0.00000 0
M V30 16 C 4.97778 1.20000 0.00000 0
M V30 17 C 7.15556 1.22222 0.00000 0
M V30 18 C 2.02222 1.08889 0.00000 0
M V30 19 N 3.68889 1.17778 0.00000 0
M V30 20 C 8.93333 0.31111 0.00000 0
M V30 21 O 8.08889 1.53333 0.00000 0
M V30 22 O 6.40000 0.53333 0.00000 0
M V30 23 C 3.02222 6.75556 0.00000 0
M V30 24 C 1.00000 1.66667 0.00000 0
M V30 25 C 10.11111 0.28889 0.00000 0
M V30 26 S 5.46667 0.60000 0.00000 0
M V30 27 C 6.13333 6.91111 0.00000 0
M V30 28 C 0.08889 3.33333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 27
M V30 2 1 1 2
M V30 3 1 3 23
M V30 4 1 2 4
M V30 5 2 3 5
M V30 6 1 4 6
M V30 7 1 4 7
M V30 8 1 5 7
M V30 9 1 7 8
M V30 10 1 8 9
M V30 11 1 10 28
M V30 12 1 10 11
M V30 13 1 8 12
M V30 14 1 9 13
M V30 15 1 12 14
M V30 16 1 13 15
M V30 17 1 13 16
M V30 18 1 15 17
M V30 19 1 18 24
M V30 20 2 14 18
M V30 21 1 14 19
M V30 22 1 16 19
M V30 23 1 17 21
M V30 24 1 20 21
M V30 25 2 2 23
M V30 26 2 11 12
M V30 27 2 10 24
M V30 28 2 16 26
M V30 29 2 17 22
M V30 30 1 20 25
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
45.00000
> <Source>
2008291018_1396_chem
$$$$
| CCOC(=O)CC1OC(C2C=CC=C(OC)C2Cl)c2cc(C)ccc2NC1=S | [C][C][O][C][=Branch1][C][=O][C][C][O][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Ring1][Branch2][Cl][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Branch1][=S] | InChI=1S/C21H24ClNO4S/c1-4-26-18(24)11-17-21(28)23-15-9-8-12(2)10-14(15)20(27-17)13-6-5-7-16(25-3)19(13)22/h5-10,13,17,19-20H,4,11H2,1-3H3,(H,23,28) | |
2008291018_1515_chem | 2008291018_1515_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 34 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.09091 2.09091 0.00000 0
M V30 2 C 4.09091 0.93182 0.00000 0
M V30 3 C 5.11364 7.43182 0.00000 0
M V30 4 C 5.09091 6.25000 0.00000 0
M V30 5 C 6.11364 8.00000 0.00000 0
M V30 6 C 6.11364 9.20455 0.00000 0
M V30 7 C 4.06818 4.45455 0.00000 0
M V30 8 C 4.09091 5.61364 0.00000 0
M V30 9 C 5.13636 2.70455 0.00000 0
M V30 10 N 4.90909 4.11364 0.00000 0
M V30 11 C 2.04545 5.61364 0.00000 0
M V30 12 C 3.06818 6.20455 0.00000 0
M V30 13 C 2.02273 4.45455 0.00000 0
M V30 14 O 0.79545 0.56818 0.00000 0
M V30 15 C 2.06818 0.90909 0.00000 0
M V30 16 C 3.06818 0.31818 0.00000 0
M V30 17 Cl 0.36364 6.47727 0.00000 0
M V30 18 C 3.09091 2.68182 0.00000 0
M V30 19 C 5.06818 9.77273 0.00000 0
M V30 20 O 6.86364 7.68182 0.00000 0
M V30 21 O 4.86364 0.63636 0.00000 0
M V30 22 O 6.86364 10.06818 0.00000 0
M V30 23 O 5.86364 5.93182 0.00000 0
M V30 24 C 4.09091 9.18182 0.00000 0
M V30 25 C 4.09091 7.93182 0.00000 0
M V30 26 C 2.09091 2.09091 0.00000 0
M V30 27 C 3.04545 3.84091 0.00000 0
M V30 28 C 8.09091 9.20455 0.00000 0
M V30 29 C 8.18182 8.02273 0.00000 0
M V30 30 C 0.93182 3.81818 0.00000 0
M V30 31 C 0.02273 0.93182 0.00000 0
M V30 32 C 6.27273 0.97727 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 5 6
M V30 3 1 7 8
M V30 4 1 9 10
M V30 5 1 11 12
M V30 6 1 1 9
M V30 7 1 13 27
M V30 8 1 15 16
M V30 9 1 11 17
M V30 10 1 18 26
M V30 11 1 19 24
M V30 12 1 14 15
M V30 13 1 5 20
M V30 14 1 2 21
M V30 15 1 6 22
M V30 16 2 1 18
M V30 17 1 4 23
M V30 18 1 3 25
M V30 19 1 4 8
M V30 20 1 7 10
M V30 21 2 24 25
M V30 22 2 15 26
M V30 23 2 11 13
M V30 24 2 7 27
M V30 25 2 3 5
M V30 26 2 8 12
M V30 27 2 6 19
M V30 28 2 2 16
M V30 29 1 21 32
M V30 30 1 14 31
M V30 31 1 13 30
M V30 32 1 3 4
M V30 33 1 22 28
M V30 34 1 20 29
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
44.00000
> <Source>
2008291018_1515_chem
$$$$
| COc1ccc(CNc2cc(C)c(Cl)cc2C(O)c2cccc(OC)c2OC)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C] | InChI=1S/C25H28ClNO5/c1-15-11-21(27-14-16-9-10-17(29-2)12-23(16)31-4)19(13-20(15)26)24(28)18-7-6-8-22(30-3)25(18)32-5/h6-13,24,27-28H,14H2,1-5H3 | |
2008291018_1639_chem | 2008291018_1639_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.77419 1.74194 0.00000 0
M V30 2 C 1.77419 3.45161 0.00000 0
M V30 3 C 3.19355 0.90323 0.00000 0
M V30 4 C 6.70968 7.12903 0.00000 0
M V30 5 C 5.90323 4.32258 0.00000 0
M V30 6 O 7.22581 4.70968 0.00000 0
M V30 7 C 3.96774 6.41935 0.00000 0
M V30 8 C 5.54839 5.96774 0.00000 0
M V30 9 O 7.19355 10.25806 0.00000 0
M V30 10 C 3.16129 4.29032 0.00000 0
M V30 11 C 4.67742 3.32258 0.00000 0
M V30 12 F 0.00000 4.61290 0.00000 0
M V30 13 N 5.83871 1.16129 0.00000 0
M V30 14 C 4.67742 1.61290 0.00000 0
M V30 15 C 6.32258 8.70968 0.00000 0
M V30 16 C 4.77419 9.16129 0.00000 0
M V30 17 C 3.48387 8.00000 0.00000 0
M V30 18 C 8.45161 6.58065 0.00000 0
M V30 19 C 9.32258 9.35484 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 14
M V30 3 1 7 8
M V30 4 1 9 19
M V30 5 1 10 11
M V30 6 1 5 8
M V30 7 2 2 10
M V30 8 1 4 15
M V30 9 1 5 11
M V30 10 1 16 17
M V30 11 1 2 12
M V30 12 1 9 15
M V30 13 1 13 14
M V30 14 2 11 14
M V30 15 2 15 16
M V30 16 2 7 17
M V30 17 2 4 8
M V30 18 2 1 3
M V30 19 1 4 18
M V30 20 1 5 6
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
31.00000
> <Source>
2008291018_1639_chem
$$$$
| COc1cccc(C(O)c2cc(F)ccc2N)c1C | [C][O][C][=C][C][=C][C][Branch1][P][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][S][C] | InChI=1S/C15H16FNO2/c1-9-11(4-3-5-14(9)19-2)15(18)12-8-10(16)6-7-13(12)17/h3-8,15,18H,17H2,1-2H3 | |
2008291018_1717_chem | 2008291018_1717_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 34 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.02222 7.35556 0.00000 0
M V30 2 C 1.60000 3.46667 0.00000 0
M V30 3 C 1.60000 4.64444 0.00000 0
M V30 4 C 8.24444 6.24444 0.00000 0
M V30 5 C 9.37778 5.93333 0.00000 0
M V30 6 O 5.84444 7.11111 0.00000 0
M V30 7 C 3.06667 1.17778 0.00000 0
M V30 8 C 4.15556 1.64444 0.00000 0
M V30 9 C 3.62222 8.60000 0.00000 0
M V30 10 C 2.84444 7.80000 0.00000 0
M V30 11 C 4.20000 6.37778 0.00000 0
M V30 12 C 3.06667 6.68889 0.00000 0
M V30 13 C 3.53333 4.62222 0.00000 0
M V30 14 C 5.00000 7.17778 0.00000 0
M V30 15 C 4.75556 8.31111 0.00000 0
M V30 16 C 4.44444 5.20000 0.00000 0
M V30 17 C 3.53333 3.42222 0.00000 0
M V30 18 C 10.20000 6.66667 0.00000 0
M V30 19 Cl 0.00000 5.42222 0.00000 0
M V30 20 N 4.17778 2.97778 0.00000 0
M V30 21 C 8.77778 8.15556 0.00000 0
M V30 22 C 9.95556 7.82222 0.00000 0
M V30 23 C 2.60000 2.86667 0.00000 0
M V30 24 C 2.55556 5.20000 0.00000 0
M V30 25 O 5.26667 5.24444 0.00000 0
M V30 26 C 6.68889 8.75556 0.00000 0
M V30 27 C 2.13333 0.55556 0.00000 0
M V30 28 C 2.22222 1.93333 0.00000 0
M V30 29 C 2.88889 -0.02222 0.00000 0
M V30 30 O 5.31111 9.37778 0.00000 0
M V30 31 C 6.86667 7.66667 0.00000 0
M V30 32 O 4.77778 1.08889 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 4 5
M V30 3 1 7 8
M V30 4 1 9 10
M V30 5 1 11 12
M V30 6 1 1 21
M V30 7 1 13 24
M V30 8 1 14 15
M V30 9 1 11 16
M V30 10 1 17 23
M V30 11 1 18 22
M V30 12 1 3 19
M V30 13 2 10 12
M V30 14 1 6 14
M V30 15 1 13 16
M V30 16 1 8 20
M V30 17 1 17 20
M V30 18 2 13 17
M V30 19 2 21 22
M V30 20 2 2 23
M V30 21 2 9 15
M V30 22 2 3 24
M V30 23 2 11 14
M V30 24 2 1 4
M V30 25 2 25 16
M V30 26 2 5 18
M V30 27 2 8 32
M V30 28 1 26 30
M V30 29 1 15 30
M V30 30 1 1 31
M V30 31 1 6 31
M V30 32 1 7 29
M V30 33 1 7 28
M V30 34 1 7 27
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
45.00000
> <Source>
2008291018_1717_chem
$$$$
| COc1cccc(C(=O)c2cc(Cl)ccc2NC(=O)C(C)(C)C)c1OCc1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C26H26ClNO4/c1-26(2,3)25(30)28-21-14-13-18(27)15-20(21)23(29)19-11-8-12-22(31-4)24(19)32-16-17-9-6-5-7-10-17/h5-15H,16H2,1-4H3,(H,28,30) | |
2008291018_1990_chem | 2008291018_1990_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 27 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.61111 10.11111 0.00000 0
M V30 2 C 3.50000 8.19444 0.00000 0
M V30 3 C 6.25000 7.44444 0.00000 0
M V30 4 C 7.63889 7.02778 0.00000 0
M V30 5 C 5.25000 6.44444 0.00000 0
M V30 6 C 5.50000 5.19444 0.00000 0
M V30 7 C 2.00000 4.22222 0.00000 0
M V30 8 Cl 0.02778 5.19444 0.00000 0
M V30 9 C 3.19444 4.94444 0.00000 0
M V30 10 C 4.44444 4.11111 0.00000 0
M V30 11 C 2.00000 2.75000 0.00000 0
M V30 12 C 4.44444 2.69444 0.00000 0
M V30 13 N 5.36111 2.02778 0.00000 0
M V30 14 C 6.97222 2.27778 0.00000 0
M V30 15 C 8.00000 1.41667 0.00000 0
M V30 16 C 5.88889 8.83333 0.00000 0
M V30 17 C 4.50000 9.22222 0.00000 0
M V30 18 C 3.88889 6.80556 0.00000 0
M V30 19 O 6.66667 5.02778 0.00000 0
M V30 20 C 3.22222 2.05556 0.00000 0
M V30 21 O 6.83333 4.02778 0.00000 0
M V30 22 C 9.38889 1.97222 0.00000 0
M V30 23 C 9.30556 0.63889 0.00000 0
M V30 24 C 7.88889 -0.08333 0.00000 0
M V30 25 C 8.66667 8.02778 0.00000 0
M V30 26 C 8.38889 9.41667 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 16
M V30 2 1 2 17
M V30 3 1 3 16
M V30 4 1 3 4
M V30 5 1 5 18
M V30 6 1 5 6
M V30 7 1 7 8
M V30 8 2 7 9
M V30 9 1 9 10
M V30 10 1 10 6
M V30 11 1 7 11
M V30 12 1 12 20
M V30 13 1 12 13
M V30 14 1 13 14
M V30 15 1 14 15
M V30 16 2 16 17
M V30 17 2 2 18
M V30 18 2 3 5
M V30 19 2 6 19
M V30 20 2 10 12
M V30 21 2 11 20
M V30 22 2 14 21
M V30 23 1 15 22
M V30 24 1 15 23
M V30 25 1 15 24
M V30 26 1 4 25
M V30 27 1 1 26
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
36.00000
> <Source>
2008291018_1990_chem
$$$$
| CCc1c(OC)cccc1C(=O)c1cc(Cl)ccc1NC(=O)C(C)(C)C | [C][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C21H24ClNO3/c1-6-14-15(8-7-9-18(14)26-5)19(24)16-12-13(22)10-11-17(16)23-20(25)21(2,3)4/h7-12H,6H2,1-5H3,(H,23,25) | |
2008291018_314_chem | 2008291018_314_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 36 0 0 0
M V30 BEGIN ATOM
M V30 1 O 5.32653 7.20408 0.00000 0
M V30 2 C 4.73469 6.24490 0.00000 0
M V30 3 C 2.93878 5.75510 0.00000 0
M V30 4 C 5.04082 5.22449 0.00000 0
M V30 5 O 5.81633 5.16327 0.00000 0
M V30 6 C 4.26531 4.48980 0.00000 0
M V30 7 C 4.46939 3.44898 0.00000 0
M V30 8 O 5.32653 3.48980 0.00000 0
M V30 9 C 1.83673 2.87755 0.00000 0
M V30 10 Cl 0.40816 3.61224 0.00000 0
M V30 11 C 3.69388 2.81633 0.00000 0
M V30 12 C 6.00000 2.30612 0.00000 0
M V30 13 C 1.83673 1.79592 0.00000 0
M V30 14 C 7.06122 2.30612 0.00000 0
M V30 15 N 9.12245 2.51020 0.00000 0
M V30 16 C 5.51020 1.28571 0.00000 0
M V30 17 C 7.57143 1.42857 0.00000 0
M V30 18 C 8.63265 1.42857 0.00000 0
M V30 19 N 4.38776 1.28571 0.00000 0
M V30 20 C 4.55102 0.00000 0.00000 0
M V30 21 C 5.44898 -0.36735 0.00000 0
M V30 22 C 3.71429 6.55102 0.00000 0
M V30 23 C 3.24490 4.77551 0.00000 0
M V30 24 C 2.71429 3.38776 0.00000 0
M V30 25 C 3.69388 1.73469 0.00000 0
M V30 26 C 2.73469 1.26531 0.00000 0
M V30 27 C 6.12245 0.48980 0.00000 0
M V30 28 C 6.83673 5.71429 0.00000 0
M V30 29 C 6.65306 6.61224 0.00000 0
M V30 30 N 10.14286 2.20408 0.00000 0
M V30 31 N 10.14286 1.12245 0.00000 0
M V30 32 N 9.12245 0.79592 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 22
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 2 4 6
M V30 6 1 6 23
M V30 7 1 6 7
M V30 8 1 7 8
M V30 9 1 9 10
M V30 10 1 11 24
M V30 11 1 7 11
M V30 12 1 8 12
M V30 13 1 9 13
M V30 14 1 12 14
M V30 15 1 12 16
M V30 16 1 14 17
M V30 17 1 25 26
M V30 18 1 16 19
M V30 19 1 19 20
M V30 20 1 21 27
M V30 21 2 2 22
M V30 22 2 3 23
M V30 23 2 9 24
M V30 24 2 11 25
M V30 25 2 13 26
M V30 26 2 16 27
M V30 27 2 20 21
M V30 28 1 5 28
M V30 29 1 1 29
M V30 30 1 19 25
M V30 31 1 17 18
M V30 32 2 15 18
M V30 33 1 18 32
M V30 34 1 31 32
M V30 35 2 30 31
M V30 36 1 15 30
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
49.00000
> <Source>
2008291018_314_chem
$$$$
| COc1cccc(C2OC(CCc3nnn[nH]3)c3cccn3-c3ccc(Cl)cc32)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][O][C][Branch1][#Branch2][C][C][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][O][C] | InChI=1S/C23H22ClN5O3/c1-30-20-7-3-5-15(23(20)31-2)22-16-13-14(24)8-9-17(16)29-12-4-6-18(29)19(32-22)10-11-21-25-27-28-26-21/h3-9,12-13,19,22H,10-11H2,1-2H3,(H,25,26,27,28) | |
2008291018_419_chem | 2008291018_419_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.42857 8.40476 0.00000 0
M V30 2 C 7.50000 7.83333 0.00000 0
M V30 3 C 9.38095 7.95238 0.00000 0
M V30 4 O 10.09524 8.69048 0.00000 0
M V30 5 C 11.23810 7.92857 0.00000 0
M V30 6 C 9.38095 6.76190 0.00000 0
M V30 7 C 11.23810 6.76190 0.00000 0
M V30 8 C 8.47619 6.23810 0.00000 0
M V30 9 O 10.09524 6.47619 0.00000 0
M V30 10 C 8.45238 5.09524 0.00000 0
M V30 11 C 5.66667 4.54762 0.00000 0
M V30 12 Cl 4.19048 5.30952 0.00000 0
M V30 13 C 6.57143 5.07143 0.00000 0
M V30 14 O 9.21429 4.80952 0.00000 0
M V30 15 C 7.50000 4.54762 0.00000 0
M V30 16 C 7.50000 3.42857 0.00000 0
M V30 17 C 6.59524 2.90476 0.00000 0
M V30 18 N 8.33333 3.14286 0.00000 0
M V30 19 C 9.45238 3.35714 0.00000 0
M V30 20 C 8.47619 1.83333 0.00000 0
M V30 21 C 9.71429 1.59524 0.00000 0
M V30 22 C 2.88095 1.71429 0.00000 0
M V30 23 C 7.88095 1.09524 0.00000 0
M V30 24 C 6.71429 1.42857 0.00000 0
M V30 25 C 1.30952 0.16667 0.00000 0
M V30 26 C 5.95238 0.69048 0.00000 0
M V30 27 O 4.73810 1.26190 0.00000 0
M V30 28 C 4.14286 0.28571 0.00000 0
M V30 29 C 3.11905 0.57143 0.00000 0
M V30 30 C 2.33333 -0.11905 0.00000 0
M V30 31 C 7.50000 6.71429 0.00000 0
M V30 32 C 5.66667 3.45238 0.00000 0
M V30 33 C 10.21429 2.59524 0.00000 0
M V30 34 C 1.78571 2.02381 0.00000 0
M V30 35 C 1.07143 1.28571 0.00000 0
M V30 36 O 6.00000 -0.16667 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 4 5
M V30 4 1 3 6
M V30 5 1 5 7
M V30 6 1 8 31
M V30 7 1 6 9
M V30 8 1 7 9
M V30 9 1 8 10
M V30 10 1 11 12
M V30 11 1 11 13
M V30 12 1 10 14
M V30 13 1 10 15
M V30 14 1 15 16
M V30 15 1 17 32
M V30 16 1 16 18
M V30 17 1 18 19
M V30 18 1 18 20
M V30 19 1 21 33
M V30 20 1 22 34
M V30 21 1 23 20
M V30 22 2 23 24
M V30 23 1 25 35
M V30 24 1 26 27
M V30 25 1 24 26
M V30 26 1 28 29
M V30 27 1 27 28
M V30 28 1 29 30
M V30 29 2 1 3
M V30 30 2 2 31
M V30 31 2 6 8
M V30 32 2 13 15
M V30 33 2 11 32
M V30 34 2 16 17
M V30 35 2 19 33
M V30 36 2 20 21
M V30 37 2 34 35
M V30 38 2 22 29
M V30 39 2 25 30
M V30 40 2 26 36
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
42.00000
> <Source>
2008291018_419_chem
$$$$
| O=C(/C=C/c1cccn1-c1ccc(Cl)cc1C(O)c1cccc2c1OCCO2)OCc1ccccc1 | [O][=C][Branch2][Ring2][#Branch1][/C][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C29H24ClNO5/c30-21-11-13-25(24(18-21)28(33)23-9-4-10-26-29(23)35-17-16-34-26)31-15-5-8-22(31)12-14-27(32)36-19-20-6-2-1-3-7-20/h1-15,18,28,33H,16-17,19H2/b14-12+ | |
2008291018_446_chem | 2008291018_446_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 31 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.62162 8.81081 0.00000 0
M V30 2 C 5.62162 8.16216 0.00000 0
M V30 3 C 7.72973 8.27027 0.00000 0
M V30 4 O 8.48649 9.05405 0.00000 0
M V30 5 C 7.67568 7.02703 0.00000 0
M V30 6 C 6.67568 6.45946 0.00000 0
M V30 7 O 8.48649 6.70270 0.00000 0
M V30 8 C 6.64865 5.27027 0.00000 0
M V30 9 C 3.59459 4.67568 0.00000 0
M V30 10 Cl 1.97297 5.51351 0.00000 0
M V30 11 C 4.64865 5.24324 0.00000 0
M V30 12 C 5.67568 4.67568 0.00000 0
M V30 13 O 7.48649 4.94595 0.00000 0
M V30 14 C 5.70270 3.48649 0.00000 0
M V30 15 N 5.40541 7.24324 0.00000 0
M V30 16 C 4.62162 2.89189 0.00000 0
M V30 17 C 7.75676 3.37838 0.00000 0
M V30 18 C 6.67568 1.72973 0.00000 0
M V30 19 C 7.97297 1.48649 0.00000 0
M V30 20 C 5.94595 0.97297 0.00000 0
M V30 21 C 3.89189 0.56757 0.00000 0
M V30 22 O 2.54054 1.16216 0.00000 0
M V30 23 C 4.78378 1.29730 0.00000 0
M V30 24 C 3.59459 3.48649 0.00000 0
M V30 25 C 8.59459 2.54054 0.00000 0
M V30 26 O 3.91892 -0.37838 0.00000 0
M V30 27 C 9.72973 7.02703 0.00000 0
M V30 28 C 9.81081 8.16216 0.00000 0
M V30 29 N 6.51351 3.13514 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 5
M V30 4 1 6 15
M V30 5 1 5 7
M V30 6 1 6 8
M V30 7 1 9 10
M V30 8 1 9 11
M V30 9 1 8 12
M V30 10 1 8 13
M V30 11 1 12 14
M V30 12 1 16 24
M V30 13 1 14 29
M V30 14 1 29 17
M V30 15 1 29 18
M V30 16 1 19 25
M V30 17 1 18 20
M V30 18 1 21 23
M V30 19 2 1 3
M V30 20 2 15 2
M V30 21 2 5 6
M V30 22 2 11 12
M V30 23 2 9 24
M V30 24 2 14 16
M V30 25 2 17 25
M V30 26 2 18 19
M V30 27 2 20 23
M V30 28 2 21 26
M V30 29 1 4 28
M V30 30 1 7 27
M V30 31 1 21 22
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
37.00000
> <Source>
2008291018_446_chem
$$$$
| COc1ccnc(C(O)c2cc(Cl)ccc2-n2cccc2/C=C/C(=O)O)c1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch2][O][C] | InChI=1S/C21H19ClN2O5/c1-28-17-9-10-23-19(21(17)29-2)20(27)15-12-13(22)5-7-16(15)24-11-3-4-14(24)6-8-18(25)26/h3-12,20,27H,1-2H3,(H,25,26)/b8-6+ | |
2008291018_491_chem | 2008291018_491_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.07692 5.13462 0.00000 0
M V30 2 O 8.51923 4.63462 0.00000 0
M V30 3 O 9.94231 4.50000 0.00000 0
M V30 4 C 4.15385 4.28846 0.00000 0
M V30 5 C 3.36538 4.51923 0.00000 0
M V30 6 C 5.69231 3.88462 0.00000 0
M V30 7 C 9.26923 3.94231 0.00000 0
M V30 8 C 2.94231 3.21154 0.00000 0
M V30 9 C 5.15385 3.32692 0.00000 0
M V30 10 C 9.26923 3.19231 0.00000 0
M V30 11 C 4.36538 3.53846 0.00000 0
M V30 12 C 3.76923 2.96154 0.00000 0
M V30 13 C 7.88462 3.32692 0.00000 0
M V30 14 C 7.03846 2.98077 0.00000 0
M V30 15 C 8.46154 2.86538 0.00000 0
M V30 16 N 6.92308 2.36538 0.00000 0
M V30 17 C 3.92308 2.19231 0.00000 0
M V30 18 C 8.48077 2.05769 0.00000 0
M V30 19 O 4.51923 2.25000 0.00000 0
M V30 20 C 6.28846 2.19231 0.00000 0
M V30 21 C 2.00000 1.73077 0.00000 0
M V30 22 Cl 0.86538 2.26923 0.00000 0
M V30 23 C 2.63462 2.09615 0.00000 0
M V30 24 C 3.36538 1.73077 0.00000 0
M V30 25 C 5.05769 1.48077 0.00000 0
M V30 26 C 5.90385 1.48077 0.00000 0
M V30 27 C 7.71154 1.75000 0.00000 0
M V30 28 C 3.36538 0.96154 0.00000 0
M V30 29 C 4.86538 0.59615 0.00000 0
M V30 30 C 2.65385 0.53846 0.00000 0
M V30 31 N 3.86538 0.50000 0.00000 0
M V30 32 C 3.98077 -0.59615 0.00000 0
M V30 33 C 4.88462 -0.86538 0.00000 0
M V30 34 C 4.71154 4.86538 0.00000 0
M V30 35 C 5.44231 4.65385 0.00000 0
M V30 36 C 2.78846 3.92308 0.00000 0
M V30 37 C 2.01923 0.90385 0.00000 0
M V30 38 C 5.34615 -0.13462 0.00000 0
M V30 39 C 10.94231 5.46154 0.00000 0
M V30 40 O 5.63462 3.03846 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 4 34
M V30 3 1 4 5
M V30 4 1 6 35
M V30 5 1 3 7
M V30 6 1 8 36
M V30 7 1 6 9
M V30 8 1 7 10
M V30 9 1 9 11
M V30 10 1 11 12
M V30 11 1 13 14
M V30 12 1 13 15
M V30 13 1 10 15
M V30 14 1 14 16
M V30 15 1 12 17
M V30 16 1 15 18
M V30 17 1 17 19
M V30 18 1 21 22
M V30 19 1 21 23
M V30 20 1 17 24
M V30 21 1 19 25
M V30 22 1 20 26
M V30 23 1 16 27
M V30 24 1 18 27
M V30 25 1 24 28
M V30 26 1 25 26
M V30 27 1 25 29
M V30 28 1 30 37
M V30 29 1 28 31
M V30 30 1 29 31
M V30 31 1 31 32
M V30 32 1 33 38
M V30 33 2 34 35
M V30 34 2 5 36
M V30 35 2 7 2
M V30 36 2 4 11
M V30 37 2 8 12
M V30 38 2 20 40
M V30 39 2 23 24
M V30 40 2 21 37
M V30 41 2 28 30
M V30 42 2 29 38
M V30 43 2 32 33
M V30 44 1 20 16
M V30 45 1 1 39
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
52.00000
> <Source>
2008291018_491_chem
$$$$
| CCOC(=O)CC1CCN(C(=O)CC2OC(c3cccc4c3CCC=C4)c3cc(Cl)ccc3-n3cccc32)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][C][O][C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Ring1][Branch1][Ring2][Ring1][=Branch2][C][C][Ring2][Ring2][C] | InChI=1S/C33H35ClN2O4/c1-2-39-32(38)19-22-14-17-35(18-15-22)31(37)21-30-29-11-6-16-36(29)28-13-12-24(34)20-27(28)33(40-30)26-10-5-8-23-7-3-4-9-25(23)26/h3,5-8,10-13,16,20,22,30,33H,2,4,9,14-15,17-19,21H2,1H3 | |
2008291018_506_chem | 2008291018_506_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.90909 6.18182 0.00000 0
M V30 2 C 6.90909 4.84848 0.00000 0
M V30 3 C 5.84848 3.00000 0.00000 0
M V30 4 C 5.87879 4.24242 0.00000 0
M V30 5 C 6.93939 1.18182 0.00000 0
M V30 6 N 6.75758 2.63636 0.00000 0
M V30 7 C 7.96970 7.93939 0.00000 0
M V30 8 C 7.96970 6.66667 0.00000 0
M V30 9 C 3.75758 4.21212 0.00000 0
M V30 10 C 4.84848 4.81818 0.00000 0
M V30 11 C 6.90909 8.51515 0.00000 0
M V30 12 C 5.84848 0.42424 0.00000 0
M V30 13 O 3.48485 -0.63636 0.00000 0
M V30 14 Cl 2.00000 5.12121 0.00000 0
M V30 15 C 8.72727 1.66667 0.00000 0
M V30 16 O 7.75758 4.54545 0.00000 0
M V30 17 O 8.75758 8.81818 0.00000 0
M V30 18 C 5.87879 7.90909 0.00000 0
M V30 19 C 5.87879 6.60606 0.00000 0
M V30 20 C 3.87879 0.27273 0.00000 0
M V30 21 C 3.75758 3.00000 0.00000 0
M V30 22 C 8.18182 0.78788 0.00000 0
M V30 23 C 4.81818 2.36364 0.00000 0
M V30 24 C 8.09091 2.75758 0.00000 0
M V30 25 C 4.81818 0.93939 0.00000 0
M V30 26 C 2.66667 1.96970 0.00000 0
M V30 27 C 10.15152 7.84848 0.00000 0
M V30 28 O 2.36364 1.15152 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 18
M V30 7 1 5 12
M V30 8 1 1 19
M V30 9 1 21 23
M V30 10 1 9 14
M V30 11 1 2 4
M V30 12 1 6 24
M V30 13 1 15 22
M V30 14 1 2 16
M V30 15 1 3 6
M V30 16 1 7 17
M V30 17 1 20 25
M V30 18 2 18 19
M V30 19 2 13 20
M V30 20 2 9 21
M V30 21 2 5 22
M V30 22 2 7 11
M V30 23 2 1 8
M V30 24 2 15 24
M V30 25 2 12 25
M V30 26 2 10 4
M V30 27 1 17 27
M V30 28 1 20 28
M V30 29 2 3 23
M V30 30 1 26 28
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
33.00000
> <Source>
2008291018_506_chem
$$$$
| COC(=O)/C=C/c1cccn1-c1ccc(Cl)cc1C(O)c1cccc(OC)c1 | [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | InChI=1S/C22H20ClNO4/c1-27-18-7-3-5-15(13-18)22(26)19-14-16(23)8-10-20(19)24-12-4-6-17(24)9-11-21(25)28-2/h3-14,22,26H,1-2H3/b11-9+ | |
2008291018_604_chem | 2008291018_604_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.32432 2.37838 0.00000 0
M V30 2 C 8.05405 3.27027 0.00000 0
M V30 3 C 9.21622 3.27027 0.00000 0
M V30 4 C 11.02703 2.72973 0.00000 0
M V30 5 C 11.02703 3.91892 0.00000 0
M V30 6 C 6.67568 8.08108 0.00000 0
M V30 7 C 6.67568 6.91892 0.00000 0
M V30 8 C 5.67568 5.18919 0.00000 0
M V30 9 C 5.70270 6.43243 0.00000 0
M V30 10 C 3.67568 5.16216 0.00000 0
M V30 11 C 2.64865 4.56757 0.00000 0
M V30 12 C 4.62162 4.54054 0.00000 0
M V30 13 C 3.64865 2.81081 0.00000 0
M V30 14 C 4.70270 1.35135 0.00000 0
M V30 15 C 4.67568 3.40541 0.00000 0
M V30 16 Cl 1.02703 5.40541 0.00000 0
M V30 17 C 7.51351 2.40541 0.00000 0
M V30 18 O 7.89189 1.51351 0.00000 0
M V30 19 O 9.70270 2.59459 0.00000 0
M V30 20 O 9.70270 4.45946 0.00000 0
M V30 21 O 7.43243 6.59459 0.00000 0
M V30 22 O 7.40541 8.89189 0.00000 0
M V30 23 N 5.00000 2.64865 0.00000 0
M V30 24 N 6.37838 1.35135 0.00000 0
M V30 25 C 4.62162 6.86486 0.00000 0
M V30 26 C 4.62162 8.05405 0.00000 0
M V30 27 C 2.64865 3.37838 0.00000 0
M V30 28 C 5.62162 8.64865 0.00000 0
M V30 29 O 6.45946 4.83784 0.00000 0
M V30 30 O 9.43243 1.10811 0.00000 0
M V30 31 S 8.48649 0.54054 0.00000 0
M V30 32 O 7.43243 -0.02703 0.00000 0
M V30 33 C 8.67568 8.00000 0.00000 0
M V30 34 C 8.64865 6.89189 0.00000 0
M V30 35 C 3.56757 1.08108 0.00000 0
M V30 36 C 9.24324 -0.78378 0.00000 0
M V30 37 N 5.40541 0.86486 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 23
M V30 2 1 2 3
M V30 3 1 4 5
M V30 4 1 6 7
M V30 5 1 8 9
M V30 6 1 10 11
M V30 7 1 8 12
M V30 8 1 13 27
M V30 9 1 12 15
M V30 10 1 11 16
M V30 11 1 9 25
M V30 12 1 26 28
M V30 13 1 17 18
M V30 14 1 4 19
M V30 15 1 31 36
M V30 16 1 5 20
M V30 17 1 2 17
M V30 18 1 6 22
M V30 19 1 7 21
M V30 20 1 3 20
M V30 21 1 3 19
M V30 22 1 23 14
M V30 23 1 31 18
M V30 24 1 24 37
M V30 25 1 1 17
M V30 26 2 25 26
M V30 27 2 11 27
M V30 28 2 6 28
M V30 29 2 1 24
M V30 30 2 10 12
M V30 31 2 7 9
M V30 32 2 13 15
M V30 33 2 30 31
M V30 34 2 31 32
M V30 35 2 14 37
M V30 36 1 22 33
M V30 37 1 21 34
M V30 38 2 8 29
M V30 39 1 23 15
M V30 40 1 14 35
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
37.00000
> <Source>
2008291018_604_chem
$$$$
| COc1cccc(C(=O)c2cc(Cl)ccc2-n2c(C)nnc2C(CC2OCCO2)OS(C)(=O)=O)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][C][O][C][C][O][Ring1][Branch1][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][P][O][C] | InChI=1S/C24H26ClN3O8S/c1-14-26-27-24(20(36-37(4,30)31)13-21-34-10-11-35-21)28(14)18-9-8-15(25)12-17(18)22(29)16-6-5-7-19(32-2)23(16)33-3/h5-9,12,20-21H,10-11,13H2,1-4H3 | |
2008291018_822_chem | 2008291018_822_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 33 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.74419 9.88372 0.00000 0
M V30 2 C 3.79070 9.30233 0.00000 0
M V30 3 C 5.79070 9.27907 0.00000 0
M V30 4 O 6.53488 10.13953 0.00000 0
M V30 5 C 5.76744 8.06977 0.00000 0
M V30 6 C 3.76744 8.06977 0.00000 0
M V30 7 F 2.55814 7.72093 0.00000 0
M V30 8 C 4.79070 7.48837 0.00000 0
M V30 9 O 6.53488 7.72093 0.00000 0
M V30 10 C 4.76744 6.27907 0.00000 0
M V30 11 C 1.74419 5.67442 0.00000 0
M V30 12 Cl 0.02326 6.51163 0.00000 0
M V30 13 C 2.74419 6.25581 0.00000 0
M V30 14 C 3.79070 5.67442 0.00000 0
M V30 15 C 3.79070 4.44186 0.00000 0
M V30 16 C 2.74419 3.86047 0.00000 0
M V30 17 N 4.60465 4.16279 0.00000 0
M V30 18 C 5.88372 4.37209 0.00000 0
M V30 19 C 4.83721 2.69767 0.00000 0
M V30 20 C 6.11628 2.44186 0.00000 0
M V30 21 C 4.09302 1.90698 0.00000 0
M V30 22 C 2.93023 2.23256 0.00000 0
M V30 23 C 2.09302 1.46512 0.00000 0
M V30 24 O 0.67442 2.02326 0.00000 0
M V30 25 O 5.53488 5.95349 0.00000 0
M V30 26 C 1.74419 4.46512 0.00000 0
M V30 27 C 6.65116 3.53488 0.00000 0
M V30 28 O 2.04651 0.51163 0.00000 0
M V30 29 C 7.83721 9.27907 0.00000 0
M V30 30 C 7.86047 8.04651 0.00000 0
M V30 31 C 0.09302 0.97674 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 5
M V30 4 1 6 7
M V30 5 1 6 8
M V30 6 1 8 10
M V30 7 1 11 12
M V30 8 1 11 13
M V30 9 1 10 14
M V30 10 1 14 15
M V30 11 1 16 26
M V30 12 1 15 17
M V30 13 1 17 18
M V30 14 1 17 19
M V30 15 1 20 27
M V30 16 1 19 21
M V30 17 1 22 23
M V30 18 1 23 24
M V30 19 2 1 3
M V30 20 2 2 6
M V30 21 2 5 8
M V30 22 2 13 14
M V30 23 2 25 10
M V30 24 2 11 26
M V30 25 2 15 16
M V30 26 2 18 27
M V30 27 2 19 20
M V30 28 2 21 22
M V30 29 2 23 28
M V30 30 1 24 31
M V30 31 1 4 29
M V30 32 1 9 30
M V30 33 1 5 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
43.00000
> <Source>
2008291018_822_chem
$$$$
| COC(=O)/C=C/c1cccn1-c1ccc(Cl)cc1C(=O)c1c(F)ccc(OC)c1OC | [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C] | InChI=1S/C23H19ClFNO5/c1-29-19-10-8-17(25)21(23(19)31-3)22(28)16-13-14(24)6-9-18(16)26-12-4-5-15(26)7-11-20(27)30-2/h4-13H,1-3H3/b11-7+ | |
2008291018_868_chem | 2008291018_868_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.33333 3.80952 0.00000 0
M V30 2 C 6.02381 2.76190 0.00000 0
M V30 3 C 1.64286 3.11905 0.00000 0
M V30 4 C 3.26190 2.45238 0.00000 0
M V30 5 O 4.16667 3.80952 0.00000 0
M V30 6 C 5.57143 1.16667 0.00000 0
M V30 7 C 6.88095 1.28571 0.00000 0
M V30 8 O 7.00000 5.88095 0.00000 0
M V30 9 O 1.30952 5.14286 0.00000 0
M V30 10 C 8.52381 1.30952 0.00000 0
M V30 11 C 6.83333 -0.09524 0.00000 0
M V30 12 C 10.28571 4.09524 0.00000 0
M V30 13 O 8.54762 3.52381 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 2 5
M V30 4 1 4 5
M V30 5 1 2 6
M V30 6 1 2 7
M V30 7 2 1 8
M V30 8 2 3 9
M V30 9 1 7 10
M V30 10 1 6 11
M V30 11 1 12 13
M V30 12 1 1 13
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
42.00000
> <Source>
2008291018_868_chem
$$$$
| CCC(CC)(OCC=O)C(=O)OC | [C][C][C][Branch1][Ring1][C][C][Branch1][Branch1][O][C][C][=O][C][=Branch1][C][=O][O][C] | InChI=1S/C9H16O4/c1-4-9(5-2,8(11)12-3)13-7-6-10/h6H,4-5,7H2,1-3H3 | |
2008291018_962_chem | 2008291018_962_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 35 0 0 0
M V30 BEGIN ATOM
M V30 1 O 5.47619 8.78571 0.00000 0
M V30 2 C 4.90476 7.66667 0.00000 0
M V30 3 C 3.71429 8.00000 0.00000 0
M V30 4 O 6.11905 6.47619 0.00000 0
M V30 5 C 3.16667 6.02381 0.00000 0
M V30 6 C 5.26190 6.50000 0.00000 0
M V30 7 C 4.30952 5.66667 0.00000 0
M V30 8 C 4.64286 4.50000 0.00000 0
M V30 9 C 3.71429 3.78571 0.00000 0
M V30 10 C 1.76190 3.76190 0.00000 0
M V30 11 Cl 0.07143 4.66667 0.00000 0
M V30 12 C 2.69048 4.28571 0.00000 0
M V30 13 C 6.33333 3.23810 0.00000 0
M V30 14 O 5.47619 4.50000 0.00000 0
M V30 15 C 3.71429 2.61905 0.00000 0
M V30 16 C 7.57143 3.54762 0.00000 0
M V30 17 C 8.40476 2.71429 0.00000 0
M V30 18 C 6.02381 2.09524 0.00000 0
M V30 19 O 9.28571 3.02381 0.00000 0
M V30 20 C 2.73810 2.02381 0.00000 0
M V30 21 O 7.76190 1.80952 0.00000 0
M V30 22 C 10.07143 1.64286 0.00000 0
M V30 23 C 9.14286 0.85714 0.00000 0
M V30 24 C 4.73810 0.35714 0.00000 0
M V30 25 C 2.92857 7.19048 0.00000 0
M V30 26 C 1.76190 2.59524 0.00000 0
M V30 27 N 6.54762 1.26190 0.00000 0
M V30 28 C 5.97619 -0.04762 0.00000 0
M V30 29 C 7.28571 7.09524 0.00000 0
M V30 30 C 7.02381 8.19048 0.00000 0
M V30 31 N 4.52381 1.95238 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 1 2
M V30 3 1 5 25
M V30 4 1 4 6
M V30 5 1 6 7
M V30 6 1 7 8
M V30 7 1 8 9
M V30 8 1 8 14
M V30 9 1 10 11
M V30 10 1 10 12
M V30 11 1 13 14
M V30 12 1 9 15
M V30 13 1 13 16
M V30 14 1 16 17
M V30 15 1 13 18
M V30 16 1 17 19
M V30 17 1 20 26
M V30 18 1 17 21
M V30 19 1 19 22
M V30 20 1 21 23
M V30 21 1 22 23
M V30 22 1 27 28
M V30 23 2 3 25
M V30 24 2 2 6
M V30 25 2 5 7
M V30 26 2 9 12
M V30 27 2 10 26
M V30 28 2 15 20
M V30 29 2 18 27
M V30 30 2 24 28
M V30 31 1 4 29
M V30 32 1 1 30
M V30 33 1 18 31
M V30 34 1 15 31
M V30 35 1 24 31
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
42.00000
> <Source>
2008291018_962_chem
$$$$
| COc1cccc(C2OC(CC3OCCO3)c3nccn3-c3ccc(Cl)cc32)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][O][C][Branch1][=Branch2][C][C][O][C][C][O][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][O][C] | InChI=1S/C23H23ClN2O5/c1-27-18-5-3-4-15(22(18)28-2)21-16-12-14(24)6-7-17(16)26-9-8-25-23(26)19(31-21)13-20-29-10-11-30-20/h3-9,12,19-21H,10-11,13H2,1-2H3 | |
2008291055_5_chem | 2008291055_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.27273 6.31818 0.00000 0
M V30 2 O 4.27273 5.40909 0.00000 0
M V30 3 C 7.95455 5.00000 0.00000 0
M V30 4 O 9.72727 5.40909 0.00000 0
M V30 5 C 7.36364 3.00000 0.00000 0
M V30 6 C 5.22727 3.04545 0.00000 0
M V30 7 O 7.50000 1.36364 0.00000 0
M V30 8 C 4.45455 1.00000 0.00000 0
M V30 9 O 2.04545 1.36364 0.00000 0
M V30 10 C 6.13636 -0.36364 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 3 5
M V30 4 1 2 6
M V30 5 1 5 6
M V30 6 1 5 7
M V30 7 1 6 8
M V30 8 1 8 10
M V30 9 1 7 10
M V30 10 1 3 4
M V30 11 1 8 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
22.00000
> <Source>
2008291055_5_chem
$$$$
| OC1COC2C(O)COC12 | [O][C][C][O][C][C][Branch1][C][O][C][O][C][Ring1][=Branch2][Ring1][=Branch1] | InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2 | |
2008291277_3_chem | 2008291277_3_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.78261 2.13043 0.00000 0
M V30 2 O 3.84783 2.13043 0.00000 0
M V30 3 C 2.50000 2.26087 0.00000 0
M V30 4 C 2.50000 1.34783 0.00000 0
M V30 5 C 3.26087 1.39130 0.00000 0
M V30 6 C 5.69565 2.13043 0.00000 0
M V30 7 C 5.23913 1.32609 0.00000 0
M V30 8 O 6.60870 2.13043 0.00000 0
M V30 9 C 7.97826 2.23913 0.00000 0
M V30 10 C 7.95652 1.32609 0.00000 0
M V30 11 O 0.69565 1.47826 0.00000 0
M V30 12 C 6.89130 1.39130 0.00000 0
M V30 13 O 9.82609 1.30435 0.00000 0
M V30 14 C 2.50000 0.41304 0.00000 0
M V30 15 O 3.84783 0.52174 0.00000 0
M V30 16 C 4.76087 0.52174 0.00000 0
M V30 17 C 5.69565 0.52174 0.00000 0
M V30 18 O 6.60870 0.52174 0.00000 0
M V30 19 C 7.95652 0.39130 0.00000 0
M V30 20 C 1.34783 1.45652 0.00000 0
M V30 21 C 8.60870 1.43478 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 8 6
M V30 3 1 3 4
M V30 4 1 2 5
M V30 5 1 1 7
M V30 6 1 6 7
M V30 7 1 8 12
M V30 8 1 9 10
M V30 9 1 11 20
M V30 10 1 4 20
M V30 11 1 4 5
M V30 12 1 10 12
M V30 13 1 10 21
M V30 14 1 21 13
M V30 15 1 4 14
M V30 16 1 7 16
M V30 17 1 7 17
M V30 18 1 10 19
M V30 19 1 15 16
M V30 20 1 18 17
M V30 21 1 15 5
M V30 22 1 12 18
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
46.00000
> <Source>
2008291277_3_chem
$$$$
| CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][O][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][O][C][Ring1][=N] | InChI=1S/C15H28O6/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17/h11-12,16-17H,5-10H2,1-4H3 | |
2008294184_12_chem | 2008294184_12_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.21875 6.03125 0.00000 0
M V30 2 C 10.43750 6.03125 0.00000 0
M V30 3 C 12.95312 6.00000 0.00000 0
M V30 4 C 14.15625 6.00000 0.00000 0
M V30 5 C 16.70312 6.00000 0.00000 0
M V30 6 C 17.89062 6.00000 0.00000 0
M V30 7 C 8.56250 4.90625 0.00000 0
M V30 8 C 11.07812 4.96875 0.00000 0
M V30 9 C 12.32812 4.92188 0.00000 0
M V30 10 C 14.81250 4.92188 0.00000 0
M V30 11 C 16.04688 4.87500 0.00000 0
M V30 12 C 18.53125 4.93750 0.00000 0
M V30 13 C 9.20312 3.84375 0.00000 0
M V30 14 C 12.96875 3.85938 0.00000 0
M V30 15 C 14.17188 3.84375 0.00000 0
M V30 16 C 16.67188 3.84375 0.00000 0
M V30 17 C 17.92188 3.84375 0.00000 0
M V30 18 C 10.42188 3.84375 0.00000 0
M V30 19 C 12.31250 2.75000 0.00000 0
M V30 20 C 14.81250 2.75000 0.00000 0
M V30 21 C 10.45312 1.65625 0.00000 0
M V30 22 C 16.68750 1.67188 0.00000 0
M V30 23 N 15.87500 2.95312 0.00000 0
M V30 24 C 9.21875 1.65625 0.00000 0
M V30 25 C 12.95312 1.65625 0.00000 0
M V30 26 C 14.17188 1.65625 0.00000 0
M V30 27 C 17.90625 1.65625 0.00000 0
M V30 28 C 8.57812 0.57812 0.00000 0
M V30 29 C 11.07812 0.59375 0.00000 0
M V30 30 C 12.31250 0.56250 0.00000 0
M V30 31 C 14.82812 0.57812 0.00000 0
M V30 32 C 16.06250 0.57812 0.00000 0
M V30 33 C 14.18750 -0.51562 0.00000 0
M V30 34 C 16.70312 -0.51562 0.00000 0
M V30 35 C 17.92188 -0.51562 0.00000 0
M V30 36 C 18.56250 0.59375 0.00000 0
M V30 37 C 9.23438 -0.51562 0.00000 0
M V30 38 C 10.43750 -0.51562 0.00000 0
M V30 39 C 12.96875 -0.51562 0.00000 0
M V30 40 N 10.85938 2.96875 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 2 3 4
M V30 3 1 5 6
M V30 4 1 1 7
M V30 5 1 2 8
M V30 6 1 3 9
M V30 7 1 4 10
M V30 8 2 5 11
M V30 9 2 6 12
M V30 10 2 7 13
M V30 11 2 9 14
M V30 12 2 10 15
M V30 13 1 11 16
M V30 14 1 12 17
M V30 15 1 13 18
M V30 16 1 14 15
M V30 17 2 16 17
M V30 18 1 16 23
M V30 19 1 14 19
M V30 20 1 15 20
M V30 21 1 19 40
M V30 22 1 23 20
M V30 23 1 40 21
M V30 24 1 22 23
M V30 25 2 21 24
M V30 26 1 25 26
M V30 27 1 22 27
M V30 28 1 24 28
M V30 29 1 21 29
M V30 30 1 25 30
M V30 31 1 26 31
M V30 32 2 22 32
M V30 33 1 32 34
M V30 34 1 35 36
M V30 35 1 37 38
M V30 36 1 33 39
M V30 37 2 34 35
M V30 38 2 8 18
M V30 39 2 19 25
M V30 40 2 20 26
M V30 41 2 27 36
M V30 42 2 28 37
M V30 43 2 29 38
M V30 44 2 30 39
M V30 45 2 31 33
M V30 46 1 18 40
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
64.00000
> <Source>
2008294184_12_chem
$$$$
| c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1 | [C][=C][C][=C][Branch2][Branch1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring2][Branch2] | InChI=1S/C38H28N2/c1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H | |
2008300313_5_chem | 2008300313_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.38462 3.53846 0.00000 0
M V30 2 S 3.38462 6.38462 0.00000 0
M V30 3 C 7.61538 3.53846 0.00000 0
M V30 4 O 0.15385 9.46154 0.00000 0
M V30 5 C 0.38462 -0.69231 0.00000 0
M V30 6 C 7.61538 -0.69231 0.00000 0
M V30 7 O 6.15385 9.46154 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 5 6
M V30 4 2 2 4
M V30 5 2 7 2
M V30 6 1 3 6
M V30 7 1 1 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
13.00000
> <Source>
2008300313_5_chem
$$$$
| O=S1(=O)CC=CC1 | [O][=S][=Branch1][C][=O][C][C][=C][C][Ring1][=Branch1] | InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2 | |
2008300750_3_chem | 2008300750_3_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 27 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.76471 3.00000 0.00000 0
M V30 2 C 2.41176 3.00000 0.00000 0
M V30 3 C 9.17647 3.00000 0.00000 0
M V30 4 C 7.52941 3.00000 0.00000 0
M V30 5 C 6.70588 4.47059 0.00000 0
M V30 6 C 7.58824 5.88235 0.00000 0
M V30 7 C 0.82353 5.88235 0.00000 0
M V30 8 C 3.23529 4.47059 0.00000 0
M V30 9 C 2.35294 5.88235 0.00000 0
M V30 10 C 10.00000 4.47059 0.00000 0
M V30 11 C 9.11765 5.88235 0.00000 0
M V30 12 C 6.70588 1.52941 0.00000 0
M V30 13 C 4.88235 1.94118 0.00000 0
M V30 14 C 4.94118 3.94118 0.00000 0
M V30 15 C 3.23529 1.58824 0.00000 0
M V30 16 C 7.64706 0.00000 0.00000 0
M V30 17 C 2.41176 0.00000 0.00000 0
M V30 18 C 0.88235 0.00000 0.00000 0
M V30 19 C 10.00000 1.52941 0.00000 0
M V30 20 C 9.17647 0.00000 0.00000 0
M V30 21 C 0.11765 4.52941 0.00000 0
M V30 22 C 0.17647 1.58824 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 21
M V30 5 1 8 9
M V30 6 1 10 11
M V30 7 1 1 22
M V30 8 1 3 19
M V30 9 1 12 13
M V30 10 1 5 14
M V30 11 1 4 12
M V30 12 1 2 15
M V30 13 1 8 14
M V30 14 1 13 15
M V30 15 1 16 20
M V30 16 1 17 18
M V30 17 2 7 9
M V30 18 2 13 14
M V30 19 2 6 11
M V30 20 2 12 16
M V30 21 2 15 17
M V30 22 2 18 22
M V30 23 2 19 20
M V30 24 2 4 5
M V30 25 2 21 1
M V30 26 2 3 10
M V30 27 2 2 8
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
17.00000
> <Source>
2008300750_3_chem
$$$$
| c1cc2cccc3c4c5cccc6cccc(c=4c(c1)c23)c65 | [C][=C][C][=C][C][=C][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][P][C][=Ring1][O][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Ring1][=Ring1][#C][=C][Ring1][#Branch2][Ring1][=C] | InChI=1S/C22H12/c1-5-13-6-2-10-16-19(13)15(9-1)21-17-11-3-7-14-8-4-12-18(20(14)17)22(16)21/h1-12H | |
2008303214_112_chem | 2008303214_112_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.69697 -0.90909 0.00000 0
M V30 2 C 7.06061 -0.90909 0.00000 0
M V30 3 C 4.63636 3.06061 0.00000 0
M V30 4 C 7.06061 3.06061 0.00000 0
M V30 5 C 3.57576 1.09091 0.00000 0
M V30 6 C 8.21212 1.12121 0.00000 0
M V30 7 O 10.12121 1.48485 0.00000 0
M V30 8 O 0.75758 1.54545 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 5
M V30 4 1 3 5
M V30 5 1 2 6
M V30 6 1 4 6
M V30 7 2 6 7
M V30 8 2 5 8
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
33.00000
> <Source>
2008303214_112_chem
$$$$
| O=C1CCC(=O)CC1 | [O][=C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 | |
2008303221_13_chem | 2008303221_13_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 18 0 0 0
M V30 BEGIN ATOM
M V30 1 O 8.57333 5.66667 0.00000 0
M V30 2 C 9.98667 6.20000 0.00000 0
M V30 3 N 11.17333 5.65333 0.00000 0
M V30 4 C 12.52000 6.18667 0.00000 0
M V30 5 N 13.74667 5.65333 0.00000 0
M V30 6 C 15.10667 6.20000 0.00000 0
M V30 7 O 16.24000 5.66667 0.00000 0
M V30 8 C 11.33333 4.12000 0.00000 0
M V30 9 C 13.85333 4.10667 0.00000 0
M V30 10 N 12.45333 3.58667 0.00000 0
M V30 11 C 12.58667 2.06667 0.00000 0
M V30 12 O 13.69333 1.49333 0.00000 0
M V30 13 O 12.42667 7.74667 0.00000 0
M V30 14 O 9.85333 3.58667 0.00000 0
M V30 15 C 17.48000 6.10667 0.00000 0
M V30 16 C 7.41333 6.20000 0.00000 0
M V30 17 C 13.86667 -0.08000 0.00000 0
M V30 18 O 14.97333 3.58667 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 16
M V30 2 1 1 2
M V30 3 1 2 3
M V30 4 1 3 4
M V30 5 1 4 5
M V30 6 1 5 6
M V30 7 1 6 7
M V30 8 1 7 15
M V30 9 1 3 8
M V30 10 1 5 9
M V30 11 1 8 10
M V30 12 1 9 10
M V30 13 1 10 11
M V30 14 1 11 12
M V30 15 1 12 17
M V30 16 2 4 13
M V30 17 2 8 14
M V30 18 2 9 18
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
75.00000
> <Source>
2008303221_13_chem
$$$$
| COCn1c(=O)n(COC)c(=O)n(COC)c1=O | [C][O][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][Ring1][=C][=O] | InChI=1S/C9H15N3O6/c1-16-4-10-7(13)11(5-17-2)9(15)12(6-18-3)8(10)14/h4-6H2,1-3H3 | |
2008303222_15_chem | 2008303222_15_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.55263 0.36842 0.00000 0
M V30 2 Cl 1.76316 0.60526 0.00000 0
M V30 3 C 4.47368 -0.52632 0.00000 0
M V30 4 C 6.63158 0.44737 0.00000 0
M V30 5 C 5.73684 -0.52632 0.00000 0
M V30 6 O 7.31579 -0.28947 0.00000 0
M V30 7 C 8.42105 0.44737 0.00000 0
M V30 8 C 9.28947 -0.39474 0.00000 0
M V30 9 O 9.94737 0.60526 0.00000 0
M V30 10 C 11.05263 -0.52632 0.00000 0
M V30 11 O 9.10526 -1.57895 0.00000 0
M V30 12 C 11.94737 0.36842 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 4 5
M V30 3 1 4 6
M V30 4 1 6 7
M V30 5 1 7 8
M V30 6 1 8 9
M V30 7 1 10 9
M V30 8 1 10 12
M V30 9 2 3 5
M V30 10 2 8 11
M V30 11 1 2 1
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
38.00000
> <Source>
2008303222_15_chem
$$$$
| CCOC(=O)COC/C=C\CCl | [C][C][O][C][=Branch1][C][=O][C][O][C][/C][=C][\C][Cl] | InChI=1S/C8H13ClO3/c1-2-12-8(10)7-11-6-4-3-5-9/h3-4H,2,5-7H2,1H3/b4-3- | |
2008304699_5_chem | 2008304699_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.51613 3.64516 0.00000 0
M V30 2 C 4.07527 3.63441 0.00000 0
M V30 3 C 4.64516 3.74194 0.00000 0
M V30 4 C 6.79570 3.73118 0.00000 0
M V30 5 C 5.69892 3.73118 0.00000 0
M V30 6 C 2.23656 1.51613 0.00000 0
M V30 7 C 1.70968 1.51613 0.00000 0
M V30 8 C 6.77419 0.54839 0.00000 0
M V30 9 C 5.67742 0.54839 0.00000 0
M V30 10 C 4.63441 0.55914 0.00000 0
M V30 11 O 7.81720 3.74194 0.00000 0
M V30 12 O 7.80645 0.56989 0.00000 0
M V30 13 C 9.05376 0.55914 0.00000 0
M V30 14 C 8.45161 0.55914 0.00000 0
M V30 15 C 2.56989 2.07527 0.00000 0
M V30 16 N 3.11828 2.15054 0.00000 0
M V30 17 C 8.46237 3.74194 0.00000 0
M V30 18 C 3.52688 1.52688 0.00000 0
M V30 19 C 4.05376 1.51613 0.00000 0
M V30 20 C 1.36559 2.07527 0.00000 0
M V30 21 C 1.66667 2.59140 0.00000 0
M V30 22 C 9.07527 3.74194 0.00000 0
M V30 23 C 4.41935 0.98925 0.00000 0
M V30 24 C 4.12903 0.47312 0.00000 0
M V30 25 C 0.65591 2.16129 0.00000 0
M V30 26 C 4.40860 3.07527 0.00000 0
M V30 27 C 3.51613 2.59140 0.00000 0
M V30 28 C 1.27957 3.22581 0.00000 0
M V30 29 C 3.49462 0.47312 0.00000 0
M V30 30 C 4.12903 2.59140 0.00000 0
M V30 31 C 3.20430 3.10753 0.00000 0
M V30 32 C 2.27957 2.59140 0.00000 0
M V30 33 C 3.19355 0.96774 0.00000 0
M V30 34 C 9.68817 3.69892 0.00000 0
M V30 35 O 8.43011 1.17204 0.00000 0
M V30 36 C 9.66667 0.52688 0.00000 0
M V30 37 O 8.45161 4.35484 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 6 7
M V30 3 1 13 14
M V30 4 1 15 16
M V30 5 1 11 17
M V30 6 1 18 19
M V30 7 1 12 14
M V30 8 1 20 21
M V30 9 1 23 24
M V30 10 1 20 25
M V30 11 1 15 32
M V30 12 1 27 31
M V30 13 1 29 33
M V30 14 1 17 22
M V30 15 1 16 27
M V30 16 1 16 18
M V30 17 1 21 28
M V30 18 2 27 30
M V30 19 2 1 31
M V30 20 2 21 32
M V30 21 2 18 33
M V30 22 2 22 34
M V30 23 2 14 35
M V30 24 2 13 36
M V30 25 2 17 37
M V30 26 1 2 3
M V30 27 2 2 26
M V30 28 1 26 30
M V30 29 2 19 23
M V30 30 1 10 24
M V30 31 2 24 29
M V30 32 1 8 9
M V30 33 1 9 10
M V30 34 1 12 8
M V30 35 2 15 6
M V30 36 2 20 7
M V30 37 1 4 11
M V30 38 1 4 5
M V30 39 1 5 3
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
93.00000
> <Source>
2008304699_5_chem
$$$$
| C=CC(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=C)cc2)c2ccc(C)c(C)c2)cc1 | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Ring1][=C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=N] | InChI=1S/C32H35NO4/c1-5-31(34)36-21-7-9-26-12-17-28(18-13-26)33(30-16-11-24(3)25(4)23-30)29-19-14-27(15-20-29)10-8-22-37-32(35)6-2/h5-6,11-20,23H,1-2,7-10,21-22H2,3-4H3 | |
2008308434_17_chem | 2008308434_17_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.60714 1.71429 0.00000 0
M V30 2 C 4.64286 3.25000 0.00000 0
M V30 3 C 7.21429 3.25000 0.00000 0
M V30 4 C 8.64286 4.07143 0.00000 0
M V30 5 C 9.92857 6.28571 0.00000 0
M V30 6 C 9.96429 7.92857 0.00000 0
M V30 7 O 8.35714 8.92857 0.00000 0
M V30 8 C 3.28571 4.00000 0.00000 0
M V30 9 N 9.82143 3.53571 0.00000 0
M V30 10 S 5.78571 4.25000 0.00000 0
M V30 11 O 11.03571 8.92857 0.00000 0
M V30 12 N 7.14286 1.96429 0.00000 0
M V30 13 C 11.32143 5.64286 0.00000 0
M V30 14 C 11.32143 4.07143 0.00000 0
M V30 15 C 1.92857 3.21429 0.00000 0
M V30 16 C 1.92857 1.71429 0.00000 0
M V30 17 O 5.78571 -0.35714 0.00000 0
M V30 18 C 8.64286 5.57143 0.00000 0
M V30 19 C 3.28571 0.92857 0.00000 0
M V30 20 C 6.00000 1.03571 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 8 15
M V30 5 1 16 19
M V30 6 1 5 13
M V30 7 1 9 14
M V30 8 1 2 10
M V30 9 1 6 11
M V30 10 1 3 10
M V30 11 2 15 16
M V30 12 2 1 19
M V30 13 2 2 8
M V30 14 2 4 9
M V30 15 2 6 7
M V30 16 1 1 20
M V30 17 2 17 20
M V30 18 1 12 20
M V30 19 2 3 12
M V30 20 2 5 18
M V30 21 1 4 18
M V30 22 2 13 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
28.00000
> <Source>
2008308434_17_chem
$$$$
| O=C(O)c1ccnc(-c2nc(=O)c3ccccc3s2)c1 | [O][=C][Branch1][C][O][C][=C][C][=N][C][Branch2][Ring1][C][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=C][Ring1][P] | InChI=1S/C14H8N2O3S/c17-12-9-3-1-2-4-11(9)20-13(16-12)10-7-8(14(18)19)5-6-15-10/h1-7H,(H,18,19) | |
2008310229_37_chem | 2008310229_37_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.52381 7.57143 0.00000 0
M V30 2 O 5.85714 8.76190 0.00000 0
M V30 3 C 7.80952 7.52381 0.00000 0
M V30 4 O 9.09524 8.80952 0.00000 0
M V30 5 O 0.95238 5.90476 0.00000 0
M V30 6 C 4.52381 5.61905 0.00000 0
M V30 7 C 2.90476 4.71429 0.00000 0
M V30 8 N 5.90476 4.95238 0.00000 0
M V30 9 C 7.80952 5.66667 0.00000 0
M V30 10 C 9.47619 4.71429 0.00000 0
M V30 11 O 2.57143 3.09524 0.00000 0
M V30 12 O 9.14286 3.09524 0.00000 0
M V30 13 C 6.19048 2.80952 0.00000 0
M V30 14 C 4.57143 1.85714 0.00000 0
M V30 15 C 7.85714 1.90476 0.00000 0
M V30 16 O 7.52381 0.23810 0.00000 0
M V30 17 C 11.09524 7.47619 0.00000 0
M V30 18 C 1.28571 7.57143 0.00000 0
M V30 19 C 6.09524 -1.14286 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 4 17
M V30 5 1 5 18
M V30 6 1 1 6
M V30 7 1 5 7
M V30 8 1 6 8
M V30 9 1 8 9
M V30 10 1 9 10
M V30 11 1 7 11
M V30 12 1 10 12
M V30 13 1 8 13
M V30 14 1 11 14
M V30 15 1 13 14
M V30 16 1 12 15
M V30 17 1 15 16
M V30 18 1 16 19
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
21.00000
> <Source>
2008310229_37_chem
$$$$
| COCOCCN(CCOCOC)CCOCOC | [C][O][C][O][C][C][N][Branch1][#Branch1][C][C][O][C][O][C][C][C][O][C][O][C] | InChI=1S/C12H27NO6/c1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3/h4-12H2,1-3H3 |
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