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 5.4... | 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 3.1... | 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 -1.0... | 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 6.7... | 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 2.2... | 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 3.1... | 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 7.2... | 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][=Branch... | 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 4.9... | 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 1.90... | 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 3.7500... | 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 0.78... | 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 2.6666... | 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 3.1... | 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 7.818... | 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 6.1... | 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 1.25... | 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 1.8... | 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.... | 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 ... | 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 1.60... | 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 -... | 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.... | 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.... | 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... | 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][#Br... | 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... | 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... | 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... | 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... | 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... | 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 ... | 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.... | 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 ... | 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.... | 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... | 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.... | 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 ... | 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... | 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.... | 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.... | 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 3.00... | 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 1.39... | 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... | 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][=Branc... | 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 -0.692... | 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 4.47... | 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.... | 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 ... | 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 -... | 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 3.73... | 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 6.2... | 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 5.9... | 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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