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 ⌀ |
|---|---|---|---|---|---|
2008001630_20_chem | 2008001630_20_chem
CofToSdf06291018362D
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 N 8.56250 0.14583 0.00000 0
M V30 2 O 8.47917 7.27083 0.00000 0
M V30 3 C 8.89583 4.52083 0.00000 0
M V30 4 C 2.89583 3.29167 0.00000 0
M V30 5 C 4.87500 4.4... | Cc1ccc2nccc(O)c2c1 | [C][C][=C][C][=C][N][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][O] | InChI=1S/C10H9NO/c1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-6H,1H3,(H,11,12) | |
2008001635_153_chem | 2008001635_153_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 Br 7.46032 3.09524 0.00000 0
M V30 2 O 16.52381 1.41270 0.00000 0
M V30 3 O 12.65079 1.38095 0.00000 0
M V30 4 C 9.01587 2.31746 0.00000 0
M V30 5 C 10.9523... | CCC(OCCCO)c1ccc(Br)cc1 | [C][C][C][Branch1][=Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | InChI=1S/C12H17BrO2/c1-2-12(15-9-3-8-14)10-4-6-11(13)7-5-10/h4-7,12,14H,2-3,8-9H2,1H3 | |
2008001754_7_chem | 2008001754_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.17647 5.05882 0.00000 0
M V30 2 C 5.82353 3.29412 0.00000 0
M V30 3 C 10.00000 3.35294 0.00000 0
M V30 4 C 6.64706 0.94118 0.00000 0
M V30 5 C 9.29412 0.9... | O=c1c(O)c(O)c(=O)c1=O | [O][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2][=O] | InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H | |
2008001854_24_chem | 2008001854_24_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 25 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.34400 3.20800 0.00000 0
M V30 2 C 2.33600 3.21600 0.00000 0
M V30 3 C 2.33600 4.88800 0.00000 0
M V30 4 C 1.36800 4.88800 0.00000 0
M V30 5 O 6.56000 1.0... | CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC | [C][C][O][P][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][O][C][C] | InChI=1S/C19H21O3P/c1-3-21-23(20,22-4-2)14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-13H,3-4,14H2,1-2H3 | |
2008001855_22_chem | 2008001855_22_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 2 0 0
M V30 BEGIN ATOM
M V30 1 O 6.12598 0.98425 0.00000 0
M V30 2 C 1.80315 3.13386 0.00000 0
M V30 3 C 0.80315 3.13386 0.00000 0
M V30 4 C 0.84252 -0.39370 0.00000 0
M V30 5 C 1.89764 -0... | CCOP(=O)(Cc1cccc2ccccc12)OCC | [C][C][O][P][=Branch1][C][=O][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][C] | InChI=1S/C15H19O3P/c1-3-17-19(16,18-4-2)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11H,3-4,12H2,1-2H3 | |
2008004725_7_chem | 2008004725_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.59649 -1.61404 0.00000 0
M V30 2 C 8.61404 -1.00000 0.00000 0
M V30 3 C 11.66667 -2.78947 0.00000 0
M V30 4 C 11.66667 -1.57895 0.00000 0
M V30 5 C 5.5964... | c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1 | [C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H | |
2008007377_23_chem | 2008007377_23_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.79048 1.31429 0.00000 0
M V30 2 C 5.30476 1.31429 0.00000 0
M V30 3 C 2.40000 1.31429 0.00000 0
M V30 4 C 1.90476 1.31429 0.00000 0
M V30 5 C 3.85714 0.0... | c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)s6)s5)s4)s3)s2)cc1 | [C][=C][C][=C][Branch2][Branch1][=N][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][S][Ring1][S][S][Ring2][Ring1][Branch1][S][Ring2][Ring1][#B... | InChI=1S/C32H20S5/c1-3-7-21(8-4-1)23-11-13-25(33-23)27-15-17-29(35-27)31-19-20-32(37-31)30-18-16-28(36-30)26-14-12-24(34-26)22-9-5-2-6-10-22/h1-20H | |
2008007515_51_chem | 2008007515_51_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 27 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.21875 5.71875 0.00000 0
M V30 2 C 3.18750 4.56250 0.00000 0
M V30 3 C 3.28125 8.09375 0.00000 0
M V30 4 C 3.28125 9.25000 0.00000 0
M V30 5 C 4.96875 5.0... | Cc1cc(C)c(-n2c(C)nc3c(NC(=O)CCl)cc(C)nc32)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][N][C][Branch1][C][C][=N][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Cl][C][=C][Branch1][C][C][N][=C][Ring1][N][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | InChI=1S/C19H21ClN4O/c1-10-6-11(2)18(12(3)7-10)24-14(5)22-17-15(23-16(25)9-20)8-13(4)21-19(17)24/h6-8H,9H2,1-5H3,(H,21,23,25) | |
2008007515_75_chem | 2008007515_75_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.64286 6.25000 0.00000 0
M V30 2 C 3.67857 7.60714 0.00000 0
M V30 3 C 6.67857 0.75000 0.00000 0
M V30 4 C 6.64286 4.28571 0.00000 0
M V30 5 C 5.42857 4.5... | Cc1nc(Cl)c2[nH]c(=O)n(-c3ccc(C(C)C)cc3Br)c2n1 | [C][C][=N][C][Branch1][C][Cl][=C][NH1][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][Br][C][Ring1][S][=N][Ring2][Ring1][Branch1] | InChI=1S/C15H14BrClN4O/c1-7(2)9-4-5-11(10(16)6-9)21-14-12(20-15(21)22)13(17)18-8(3)19-14/h4-7H,1-3H3,(H,20,22) | |
2008007566_12_chem | 2008007566_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 46 53 4 0 0
M V30 BEGIN ATOM
M V30 1 C 12.11828 3.36559 0.00000 0
M V30 2 C 12.10753 2.55914 0.00000 0
M V30 3 C 7.39785 0.38710 0.00000 0
M V30 4 C 7.39785 1.20430 0.00000 0
M V30 5 C 10.72043 ... | c1cc(C(c2ccc(OCC3CO3)cc2)C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1 | [C][=C][C][Branch2][Branch1][N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][=C][C][=C]... | InChI=1S/C38H38O8/c1-9-29(39-17-33-21-43-33)10-2-25(1)37(26-3-11-30(12-4-26)40-18-34-22-44-34)38(27-5-13-31(14-6-27)41-19-35-23-45-35)28-7-15-32(16-8-28)42-20-36-24-46-36/h1-16,33-38H,17-24H2 | |
2008007718_10_chem | 2008007718_10_chem
CofToSdf06291018362D
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 4.21311 -0.73770 0.00000 0
M V30 2 C 4.21311 0.65574 0.00000 0
M V30 3 C 8.40984 4.77049 0.00000 0
M V30 4 C 9.85246 4.75410 0.00000 0
M V30 5 C 2.75410 2.... | O=P(c1ccccc1)(c1ccccc1)c1ccccc1 | [O][=P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H | |
2008013527_122_chem | 2008013527_122_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 32 2 0 0
M V30 BEGIN ATOM
M V30 1 C 0.31111 5.17778 0.00000 0
M V30 2 C 1.28889 5.17778 0.00000 0
M V30 3 C 0.82222 4.33333 0.00000 0
M V30 4 N 0.64444 3.57778 0.00000 0
M V30 5 C 1.66667 2.... | N#Cc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCNCC1 | [N][#C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][N][C][C][N][C][C][Ring1][=Branch1] | InChI=1S/C20H21N7S/c21-12-13-11-15(3-4-17(13)27-8-6-22-7-9-27)24-20-25-16-5-10-28-18(16)19(26-20)23-14-1-2-14/h3-5,10-11,14,22H,1-2,6-9H2,(H2,23,24,25,26) | |
2008013527_148_chem | 2008013527_148_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 1 0 0
M V30 BEGIN ATOM
M V30 1 C 7.53191 2.78723 0.00000 0
M V30 2 C 7.53191 1.87234 0.00000 0
M V30 3 C 2.63830 2.78723 0.00000 0
M V30 4 C 2.65957 1.85106 0.00000 0
M V30 5 N 1.65957 3.... | FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)cc2)nc2ccsc12 | [F][C][Branch1][C][F][Branch1][C][F][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][C][=C][S][C][Ring2][Ring1][=Branch1][=Ring1][Branch1] | InChI=1S/C18H18F3N5OS/c19-18(20,21)11-22-16-15-14(5-10-28-15)24-17(25-16)23-12-1-3-13(4-2-12)26-6-8-27-9-7-26/h1-5,10H,6-9,11H2,(H2,22,23,24,25) | |
2008013527_194_chem | 2008013527_194_chem
CofToSdf06291018362D
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 7.62222 1.48889 0.00000 0
M V30 2 C 7.64444 0.51111 0.00000 0
M V30 3 C 6.75556 2.93333 0.00000 0
M V30 4 C 6.75556 1.97778 0.00000 0
M V30 5 C 1.66667 2.... | c1cc2nc(Nc3ccc(C4CCNCC4)cc3)nc(NC3CC3)c2s1 | [C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2] | InChI=1S/C20H23N5S/c1-3-16(4-2-13(1)14-7-10-21-11-8-14)23-20-24-17-9-12-26-18(17)19(25-20)22-15-5-6-15/h1-4,9,12,14-15,21H,5-8,10-11H2,(H2,22,23,24,25) | |
2008013527_79_chem | 2008013527_79_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 33 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.82927 5.12195 0.00000 0
M V30 2 C 1.82927 4.07317 0.00000 0
M V30 3 C 8.29268 3.53659 0.00000 0
M V30 4 C 8.29268 2.48780 0.00000 0
M V30 5 C 7.36585 5.1... | CC(=O)N1CCOC(c2ccc(Nc3nc(NC4CC4)c4sccc4n3)cc2)C1 | [C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch2] | InChI=1S/C21H23N5O2S/c1-13(27)26-9-10-28-18(12-26)14-2-4-16(5-3-14)23-21-24-17-8-11-29-19(17)20(25-21)22-15-6-7-15/h2-5,8,11,15,18H,6-7,9-10,12H2,1H3,(H2,22,23,24,25) | |
2008013664_32_chem | 2008013664_32_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 0 0 0
M V30 BEGIN ATOM
M V30 1 C 13.65169 4.15730 0.00000 0
M V30 2 C 13.73034 0.57303 0.00000 0
M V30 3 C 7.77528 5.93258 0.00000 0
M V30 4 C 5.49438 4.50562 0.00000 0
M V30 5 C 7.76404 4... | CC(C)(C)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)cc(C(C)(C)C)c1O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][P][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][O] | InChI=1S/C27H31O3P/c1-26(2,3)21-15-18(16-22(25(21)28)27(4,5)6)17-31(29)24-14-10-8-12-20(24)19-11-7-9-13-23(19)30-31/h7-16,28H,17H2,1-6H3 | |
2008013708_5_chem | 2008013708_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.97778 1.71111 0.00000 0
M V30 2 C 3.71111 2.17778 0.00000 0
M V30 3 C 4.53333 1.73333 0.00000 0
M V30 4 O 5.48889 2.62222 0.00000 0
M V30 5 C 1.40000 0.82... | Cc1cccc(NC(=O)c2cc3ccccc3cc2O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring2] | InChI=1S/C18H15NO2/c1-12-5-4-8-15(9-12)19-18(21)16-10-13-6-2-3-7-14(13)11-17(16)20/h2-11,20H,1H3,(H,19,21) | |
2008015393_17_chem | 2008015393_17_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 25 2 0 0
M V30 BEGIN ATOM
M V30 1 C 5.37615 1.16514 0.00000 0
M V30 2 C 4.12844 1.16514 0.00000 0
M V30 3 C 4.11927 3.39450 0.00000 0
M V30 4 C 5.36697 3.38532 0.00000 0
M V30 5 C 6.02752 2.2... | ClC(Cl)(Cl)c1nc(-c2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1 | [Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][Ring2][Ring1][Ring1] | InChI=1S/C12H5Cl6N3O2/c13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)5-1-2-6-7(3-5)23-4-22-6/h1-3H,4H2 | |
2008016073_7_chem | 2008016073_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.35000 -0.72500 0.00000 0
M V30 2 C 3.20000 -1.27500 0.00000 0
M V30 3 O 4.10000 -0.50000 0.00000 0
M V30 4 C 5.35000 -1.32500 0.00000 0
M V30 5 O 3.07500 ... | C=CC(=C)OCC(C)(C)COC(=O)C=C | [C][=C][C][=Branch1][C][=C][O][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C] | InChI=1S/C12H18O3/c1-6-10(3)14-8-12(4,5)9-15-11(13)7-2/h6-7H,1-3,8-9H2,4-5H3 | |
2008016422_6_chem | 2008016422_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.28571 5.28571 0.00000 0
M V30 2 C 6.92857 5.28571 0.00000 0
M V30 3 O 2.14286 0.92857 0.00000 0
M V30 4 O 6.85714 0.85714 0.00000 0
M V30 5 C 0.35714 4.3571... | CC(=O)C(C)=O | [C][C][=Branch1][C][=O][C][Branch1][C][C][=O] | InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 | |
2008019241_114_chem | 2008019241_114_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.00000 6.64706 0.00000 0
M V30 2 C 4.00000 5.47059 0.00000 0
M V30 3 N 2.97059 5.29412 0.00000 0
M V30 4 C 4.82353 4.97059 0.00000 0
M V30 5 O 4.61765 4.... | Cn1ccnc1CO/N=C(/C(=O)Nc1ncc(F)s1)c1ccc(S(=O)(=O)C2CC2)cc1 | [C][N][C][=C][N][=C][Ring1][Branch1][C][O][/N][=C][Branch1][S][/C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | InChI=1S/C19H18FN5O4S2/c1-25-9-8-21-16(25)11-29-24-17(18(26)23-19-22-10-15(20)30-19)12-2-4-13(5-3-12)31(27,28)14-6-7-14/h2-5,8-10,14H,6-7,11H2,1H3,(H,22,23,26)/b24-17+ | |
2008019241_372_chem | 2008019241_372_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.07407 3.88889 0.00000 0
M V30 2 C 7.74074 4.18519 0.00000 0
M V30 3 C 5.62963 2.22222 0.00000 0
M V30 4 S 3.66667 2.59259 0.00000 0
M V30 5 C 8.85185 2.... | Nc1nc2ccc(O)nc2s1 | [N][C][=N][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][S][Ring1][#Branch2] | InChI=1S/C6H5N3OS/c7-6-8-3-1-2-4(10)9-5(3)11-6/h1-2H,(H2,7,8)(H,9,10) | |
2008019277_21_chem | 2008019277_21_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 29 3 0 0
M V30 BEGIN ATOM
M V30 1 C 5.38710 3.74194 0.00000 0
M V30 2 O 4.16129 4.54839 0.00000 0
M V30 3 C 5.41935 2.54839 0.00000 0
M V30 4 C 9.09677 2.61290 0.00000 0
M V30 5 C 4.45161 2.0... | COC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccc(OC(F)(F)F)cc1C | [C][O][C][=Branch1][C][=O][C][=C][C][NH1][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][=C][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C] | InChI=1S/C17H13F4N3O3/c1-8-5-9(27-17(19,20)21)3-4-11(8)24-14-10(16(25)26-2)6-12-15(13(14)18)23-7-22-12/h3-7,24H,1-2H3,(H,22,23) | |
2008019368_21_chem | 2008019368_21_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 33 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.94444 0.57407 0.00000 0
M V30 2 C 4.07407 -0.26852 0.00000 0
M V30 3 O 1.35185 4.91667 0.00000 0
M V30 4 C 2.51852 4.12037 0.00000 0
M V30 5 C 4.51852 4.... | COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | InChI=1S/C27H22O2/c1-28-21-15-11-19(12-16-21)27(20-13-17-22(29-2)18-14-20)25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-18H,1-2H3 | |
2008019408_4_chem | 2008019408_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.28125 3.00000 0.00000 0
M V30 2 C 7.40625 3.03125 0.00000 0
M V30 3 P 4.90625 3.06250 0.00000 0
M V30 4 O 4.87500 5.53125 0.00000 0
M V30 5 O 7.40625 0.5000... | CC(=O)P(C)(=O)C(C)=O | [C][C][=Branch1][C][=O][P][Branch1][C][C][=Branch1][C][=O][C][Branch1][C][C][=O] | InChI=1S/C5H9O3P/c1-4(6)9(3,8)5(2)7/h1-3H3 | |
2008021624_17_chem | 2008021624_17_chem
CofToSdf06291018362D
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 25.19048 3.35714 0.00000 0
M V30 2 C 27.40476 3.35714 0.00000 0
M V30 3 C 23.83333 1.00000 0.00000 0
M V30 4 C 28.59524 1.00000 0.00000 0
M V30 5 P 30.30952 ... | 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) | |
2008024650_8_chem | 2008024650_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 33 2 0 0
M V30 BEGIN ATOM
M V30 1 C 0.95349 9.90698 0.00000 0
M V30 2 C 2.53488 9.90698 0.00000 0
M V30 3 C 5.58140 9.86047 0.00000 0
M V30 4 C 7.18605 9.86047 0.00000 0
M V30 5 C 0.16279 8.55... | O=C(Cl)COc1ccc2ccccc2c1-c1c(OCC(=O)Cl)ccc2ccccc12 | [O][=C][Branch1][C][Cl][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][Cl][C][=C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | InChI=1S/C24H16Cl2O4/c25-21(27)13-29-19-11-9-15-5-1-3-7-17(15)23(19)24-18-8-4-2-6-16(18)10-12-20(24)30-14-22(26)28/h1-12H,13-14H2 | |
2008024694_6_chem | 2008024694_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.62037 3.12963 0.00000 0
M V30 2 C 3.42593 3.12037 0.00000 0
M V30 3 O 0.83333 3.35185 0.00000 0
M V30 4 C 7.26852 1.87037 0.00000 0
M V30 5 C 8.06481 1.87... | C=CC(=O)OC(COCCCC)COc1ccc(OCC(COCCCC)OC(=O)C=C)c2ccccc12 | [C][=C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][O][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][Branch1][#Branch1][C][O][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | InChI=1S/C30H40O8/c1-5-9-17-33-19-23(37-29(31)7-3)21-35-27-15-16-28(26-14-12-11-13-25(26)27)36-22-24(38-30(32)8-4)20-34-18-10-6-2/h7-8,11-16,23-24H,3-6,9-10,17-22H2,1-2H3 | |
2008024698_10_chem | 2008024698_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 48 56 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.44800 5.59200 0.00000 0
M V30 2 C 8.17600 4.82400 0.00000 0
M V30 3 C 8.93600 7.17600 0.00000 0
M V30 4 C 8.12800 7.00800 0.00000 0
M V30 5 C 9.48800 6.5... | c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)c2)cc1 | [C][=C][C][=C][Branch2][=Branch1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring... | InChI=1S/C45H31N3/c1-5-14-32(15-6-1)36-24-26-43-40(28-36)41-29-37(33-16-7-2-8-17-33)25-27-44(41)47(43)38-22-13-23-39(30-38)48-45(35-20-11-4-12-21-35)31-42(46-48)34-18-9-3-10-19-34/h1-31H | |
2008024698_18_chem | 2008024698_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 72 85 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.16260 4.23577 0.00000 0
M V30 2 C 3.99187 3.44715 0.00000 0
M V30 3 C 9.39837 9.81301 0.00000 0
M V30 4 C 10.17886 9.73984 0.00000 0
M V30 5 C 8.95122 9.... | c1ccc(-c2cc(-c3ccccc3)n(-c3cc(-c4cc(-n5nc(-c6ccccc6)cc5-c5ccccc5)cc(-n5c6ccccc6c6ccccc65)c4)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1 | [C][=C][C][=C][Branch2][=Branch2][Ring1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][#Branch1][=C][C][=C][C][Branch2][Branch1][N][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch... | InChI=1S/C66H44N6/c1-5-21-45(22-6-1)59-43-65(47-25-9-3-10-26-47)71(67-59)53-39-49(37-51(41-53)69-61-33-17-13-29-55(61)56-30-14-18-34-62(56)69)50-38-52(70-63-35-19-15-31-57(63)58-32-16-20-36-64(58)70)42-54(40-50)72-66(48-27-11-4-12-28-48)44-60(68-72)46-23-7-2-8-24-46/h1-44H | |
2008024762_11_chem | 2008024762_11_chem
CofToSdf06291018362D
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 9.52381 6.95238 0.00000 0
M V30 2 C 11.54762 6.95238 0.00000 0
M V30 3 C 8.61905 5.40476 0.00000 0
M V30 4 C 12.47619 5.42857 0.00000 0
M V30 5 P 14.64286 ... | O=P(Cl)(c1ccccc1)c1ccccc1 | [O][=P][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C12H10ClOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H | |
2008024884_10_chem | 2008024884_10_chem
CofToSdf06291018362D
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 4.03125 -0.54167 0.00000 0
M V30 2 N 3.28125 -0.41667 0.00000 0
M V30 3 C 10.68750 0.16667 0.00000 0
M V30 4 C 11.42708 0.16667 0.00000 0
M V30 5 O 9.15625... | Nc1ccc(-c2nc3cc4oc(-c5ccc(N)cc5)nc4cc3o2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][=C][Ring1][S][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | InChI=1S/C20H14N4O2/c21-13-5-1-11(2-6-13)19-23-15-9-18-16(10-17(15)25-19)24-20(26-18)12-3-7-14(22)8-4-12/h1-10H,21-22H2 | |
2008026481_12_chem | 2008026481_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 39 2 0 0
M V30 BEGIN ATOM
M V30 1 C 2.52941 0.72059 0.00000 0
M V30 2 N 2.95588 0.85294 0.00000 0
M V30 3 C 3.67647 -0.42647 0.00000 0
M V30 4 C 4.26471 -0.42647 0.00000 0
M V30 5 C 1.73529 0... | 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 | |
2008026791_5_chem | 2008026791_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 48 1 0 0
M V30 BEGIN ATOM
M V30 1 C 13.11940 9.13433 0.00000 0
M V30 2 C 14.02985 9.13433 0.00000 0
M V30 3 C 13.07463 7.32836 0.00000 0
M V30 4 C 14.07463 7.31343 0.00000 0
M V30 5 C 12.74627... | c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][Ring1][=Branch1][=N][C][NH1][C][Branch2][Ring2][=Branch1][N][=C][N][=C][Branch2][Ring1][Ring2][N][=C][NH1][C][=Branch1][Ring2][=N][Ring1][S][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]... | InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40) | |
2008030370_4_chem | 2008030370_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 0 0 0
M V30 BEGIN ATOM
M V30 1 P 24.35714 3.53571 0.00000 0
M V30 2 O 24.32143 8.03571 0.00000 0
M V30 3 C 20.07143 2.82143 0.00000 0
M V30 4 C 29.92857 2.82143 0.00000 0
M V30 5 C 24.71429 -... | CP(C)(C)=O | [C][P][Branch1][C][C][Branch1][C][C][=O] | InChI=1S/C3H9OP/c1-5(2,3)4/h1-3H3 | |
2008031042_19_chem | 2008031042_19_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.61905 6.57143 0.00000 0
M V30 2 C 4.57143 4.19048 0.00000 0
M V30 3 C 2.57143 3.09524 0.00000 0
M V30 4 N 2.23810 1.14286 0.00000 0
M V30 5 C 2.52381 7.7... | Nc1cccc2c(Cl)c[nH]c12 | [N][C][=C][C][=C][C][C][Branch1][C][Cl][=C][NH1][C][Ring1][#Branch2][=Ring1][=Branch1] | InChI=1S/C8H7ClN2/c9-6-4-11-8-5(6)2-1-3-7(8)10/h1-4,11H,10H2 | |
2008031042_24_chem | 2008031042_24_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 14 1 0 0
M V30 BEGIN ATOM
M V30 1 C 4.61905 6.66667 0.00000 0
M V30 2 C 4.61905 4.28571 0.00000 0
M V30 3 C 2.57143 3.19048 0.00000 0
M V30 4 N 2.23810 1.23810 0.00000 0
M V30 5 C 2.52381 7.8... | ON(O)c1cccc2c(Cl)c[nH]c12 | [O][N][Branch1][C][O][C][=C][C][=C][C][C][Branch1][C][Cl][=C][NH1][C][Ring1][#Branch2][=Ring1][=Branch1] | InChI=1S/C8H7ClN2O2/c9-6-4-10-8-5(6)2-1-3-7(8)11(12)13/h1-4,10,12-13H | |
2008031068_45_chem | 2008031068_45_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 48 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.88235 4.68627 0.00000 0
M V30 2 C 4.88235 3.84314 0.00000 0
M V30 3 C 9.23529 3.84314 0.00000 0
M V30 4 C 9.23529 4.68627 0.00000 0
M V30 5 C 9.94118 0.0... | c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)c3)cc(-c3ccccc3)n2)cc1 | [C][=C][C][=C][Branch2][Branch1][S][C][=C][C][Branch2][Ring2][#Branch2][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][=C][C][Branch1][=Branch2][C][=C]... | InChI=1S/C40H28N2/c1-5-14-29(15-6-1)37-25-35(26-38(41-37)30-16-7-2-8-17-30)33-22-13-23-34(24-33)36-27-39(31-18-9-3-10-19-31)42-40(28-36)32-20-11-4-12-21-32/h1-28H | |
2008032911_29_chem | 2008032911_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 14 0 0 0
M V30 BEGIN ATOM
M V30 1 O 19.14286 9.30612 0.00000 0
M V30 2 C 15.44898 6.59184 0.00000 0
M V30 3 C 13.55102 5.42857 0.00000 0
M V30 4 C 17.38776 5.44898 0.00000 0
M V30 5 C 19.3673... | O=C1C=CC(=O)c2c(O)cccc21 | [O][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][N] | InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H | |
2008033140_62_chem | 2008033140_62_chem
CofToSdf06291018362D
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 3.64583 -0.85417 0.00000 0
M V30 2 C 5.43750 -0.83333 0.00000 0
M V30 3 C 7.20833 -0.85417 0.00000 0
M V30 4 C 9.02083 -0.83333 0.00000 0
M V30 5 Cl 1.4166... | O=C(Cl)c1ccc(Oc2ccc(C(=O)Cl)cc2)cc1 | [O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][Ring1][=Branch2][C][=C][Ring1][S] | InChI=1S/C14H8Cl2O3/c15-13(17)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(16)18/h1-8H | |
2008034788_14_chem | 2008034788_14_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.34483 4.89655 0.00000 0
M V30 2 C 10.34483 6.62069 0.00000 0
M V30 3 C 2.00000 -1.31034 0.00000 0
M V30 4 C 2.00000 0.44828 0.00000 0
M V30 5 C 10.34483... | c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 | [C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=Ring1][=N][=C][Ring1][=Branch2][Ring1][=N] | InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H | |
2008038180_9_chem | 2008038180_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 48 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.98630 4.47945 0.00000 0
M V30 2 C 7.76712 3.87671 0.00000 0
M V30 3 O 8.26027 4.53425 0.00000 0
M V30 4 C 0.53425 3.91781 0.00000 0
M V30 5 C 1.34247 3.91... | c1cc2c(Cc3cc(OCC4CO4)cc4cc(OCC5CO5)ccc34)cc(OCC3CO3)cc2cc1OCC1CO1 | [C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][O][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring2][Ring1][S][C][=C][Ring2][Ring2][Ring2][O][C][C][C][O... | InChI=1S/C33H32O8/c1-3-32-20(8-26(36-14-30-18-40-30)10-22(32)6-24(1)34-12-28-16-38-28)5-21-9-27(37-15-31-19-41-31)11-23-7-25(2-4-33(21)23)35-13-29-17-39-29/h1-4,6-11,28-31H,5,12-19H2 | |
2008039899_31_chem | 2008039899_31_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 67 75 2 0 0
M V30 BEGIN ATOM
M V30 1 C 6.28846 0.29808 0.00000 0
M V30 2 N 7.04808 0.37500 0.00000 0
M V30 3 N 6.68269 0.37500 0.00000 0
M V30 4 C 3.27885 -0.02885 0.00000 0
M V30 5 N 3.74038 0.... | CN(C)c1ccc(NOCc2cc3ccccc3c(/N=N/c3ccc4c(c3)C(=O)N(c3ccc(/N=N\c5c(O)c(C(=O)Nc6ccc(N(C)C)cc6)cc6ccccc56)cc3)C4=O)c2O)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Branch2][#Branch1][N][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][=Branch1][P][/N][=N][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][N][/N][=N][\C][=C][Branch1][C][O]... | InChI=1S/C52H43N9O6/c1-59(2)38-20-13-34(14-21-38)53-50(64)45-28-32-10-6-8-12-42(32)47(49(45)63)57-54-35-15-24-40(25-16-35)61-51(65)43-26-19-37(29-44(43)52(61)66)55-56-46-41-11-7-5-9-31(41)27-33(48(46)62)30-67-58-36-17-22-39(23-18-36)60(3)4/h5-29,58,62-63H,30H2,1-4H3,(H,53,64)/b56-55+,57-54- | |
2008040463_26_chem | 2008040463_26_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 50 56 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.80263 4.28947 0.00000 0
M V30 2 C 0.40789 4.93421 0.00000 0
M V30 3 C 9.23684 4.28947 0.00000 0
M V30 4 C 9.43421 4.90789 0.00000 0
M V30 5 C 1.42105 4.2... | Cc1ccc(/C(=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C(\c4ccccc4)c4ccc(C)cc4)cc3)cc2)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][=Branch1][O][/C][=Branch2][Branch1][#C][=C][/C][=C][C][=C][Branch2][Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring... | InChI=1S/C49H41N/c1-36-14-24-43(25-15-36)48(41-10-6-4-7-11-41)34-39-20-30-46(31-21-39)50(45-28-18-38(3)19-29-45)47-32-22-40(23-33-47)35-49(42-12-8-5-9-13-42)44-26-16-37(2)17-27-44/h4-35H,1-3H3/b48-34+,49-35+ | |
2008044229_8_chem | 2008044229_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.89231 1.41538 0.00000 0
M V30 2 N 9.75385 2.20000 0.00000 0
M V30 3 C 11.89231 2.01538 0.00000 0
M V30 4 C 16.58462 1.81538 0.00000 0
M V30 5 C 17.76923 ... | Nc1cccc(-c2nc3ccc(N)cc3o2)c1 | [N][C][=C][C][=C][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring1][S] | InChI=1S/C13H11N3O/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,14-15H2 | |
2008044357_8_chem | 2008044357_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 66 69 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.54118 3.31765 0.00000 0
M V30 2 C 6.15294 3.31765 0.00000 0
M V30 3 C 3.28235 3.50588 0.00000 0
M V30 4 C 6.22353 2.12941 0.00000 0
M V30 5 C 6.57647 2.12... | C=CCOC(=O)c1cccc(C(=O)OCC(CC)(COC(=O)c2cccc(C(=O)OCC=C)c2)COC(=O)c2cccc(C(=O)OCC(C)OC(=O)c3cccc(C(=O)OCC=C)c3)c2)c1 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][#Branch1][#Branch2][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][=C][Ring1][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ri... | InChI=1S/C50H48O16/c1-6-22-59-42(51)34-14-10-18-38(25-34)46(55)63-30-50(9-4,31-64-47(56)39-19-11-15-35(26-39)43(52)60-23-7-2)32-65-48(57)40-20-12-17-37(27-40)45(54)62-29-33(5)66-49(58)41-21-13-16-36(28-41)44(53)61-24-8-3/h6-8,10-21,25-28,33H,1-3,9,22-24,29-32H2,4-5H3 | |
2008044949_80_chem | 2008044949_80_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 30 1 0 0
M V30 BEGIN ATOM
M V30 1 F 0.27586 5.86207 0.00000 0
M V30 2 C 1.96552 5.62069 0.00000 0
M V30 3 C 1.20690 5.13793 0.00000 0
M V30 4 C 3.58621 5.58621 0.00000 0
M V30 5 C 2.75862 5.1... | O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Cc2ccc(F)cc2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | InChI=1S/C21H16F2N2O3/c22-16-7-3-13(4-8-16)9-19-18(10-17(23)12-24-19)20(26)25-11-14-1-5-15(6-2-14)21(27)28/h1-8,10,12H,9,11H2,(H,25,26)(H,27,28) | |
2008047814_2_chem | 2008047814_2_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.39062 -1.09375 0.00000 0
M V30 2 N 7.39062 -1.46875 0.00000 0
M V30 3 C 10.26562 0.00000 0.00000 0
M V30 4 O 11.17188 0.46875 0.00000 0
M V30 5 C 10.26562... | Nc1ccc(-c2nc3cc(N)ccc3o2)cc1 | [N][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] | InChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,14-15H2 | |
2008049482_3_chem | 2008049482_3_chem
CofToSdf06291018362D
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 10.03571 1.62500 0.00000 0
M V30 2 C 10.03571 0.57143 0.00000 0
M V30 3 C 5.37500 -1.00000 0.00000 0
M V30 4 C 5.37500 0.03571 0.00000 0
M V30 5 C 4.42857 0... | O=C(CSc1ccc(O)cc1)Nc1ccccc1O | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | InChI=1S/C14H13NO3S/c16-10-5-7-11(8-6-10)19-9-14(18)15-12-3-1-2-4-13(12)17/h1-8,16-17H,9H2,(H,15,18) | |
2008049613_14_chem | 2008049613_14_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 28 1 0 0
M V30 BEGIN ATOM
M V30 1 C 9.02439 5.24390 0.00000 0
M V30 2 C 10.19512 4.58537 0.00000 0
M V30 3 C 12.34146 4.60976 0.00000 0
M V30 4 C 5.63415 3.34146 0.00000 0
M V30 5 C 10.14634 ... | CCn1c(O)c(/C=N/c2c(C(C)C)cccc2C(C)C)c(C)c(C#N)c1=O | [C][C][N][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][/C][=N][/C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][Branch2][=O] | InChI=1S/C22H27N3O2/c1-7-25-21(26)18(11-23)15(6)19(22(25)27)12-24-20-16(13(2)3)9-8-10-17(20)14(4)5/h8-10,12-14,27H,7H2,1-6H3/b24-12+ | |
2008050342_19_chem | 2008050342_19_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.73438 3.20312 0.00000 0
M V30 2 C 8.73438 0.65625 0.00000 0
M V30 3 C 13.12500 0.67188 0.00000 0
M V30 4 C 13.14062 3.18750 0.00000 0
M V30 5 C 15.34375 -... | NCC1CC2C=CC1C2 | [N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | InChI=1S/C8H13N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5,9H2 | |
2008050365_252_chem | 2008050365_252_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.02632 4.86842 0.00000 0
M V30 2 C 11.36842 4.07895 0.00000 0
M V30 3 C 8.84211 7.00000 0.00000 0
M V30 4 O 9.86842 7.89474 0.00000 0
M V30 5 C 11.31579... | O=C(O)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1 | [O][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][C][O][C][C][Ring2][Ring1][Branch1] | InChI=1S/C19H27NO4/c21-18(22)19(8-14-23-15-9-19)16-4-6-17(7-5-16)24-13-3-12-20-10-1-2-11-20/h4-7H,1-3,8-15H2,(H,21,22) | |
2008050365_476_chem | 2008050365_476_chem
CofToSdf06291018362D
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 C 7.89231 1.83077 0.00000 0
M V30 2 C 8.58462 1.41538 0.00000 0
M V30 3 C 7.20000 2.98462 0.00000 0
M V30 4 O 7.75385 3.56923 0.00000 0
M V30 5 C 7.20000 2.... | c1cc2c(cn1)ncn2CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1 | [C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][N][=C][N][Ring1][#Branch1][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][C][O][C][C][Ring2][Ring1][Branch1] | InChI=1S/C25H32N4O2/c1-2-13-28(12-1)14-3-15-31-22-6-4-21(5-7-22)25(9-16-30-17-10-25)19-29-20-27-23-18-26-11-8-24(23)29/h4-8,11,18,20H,1-3,9-10,12-17,19H2 | |
2008050365_490_chem | 2008050365_490_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 27 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.50000 2.55357 0.00000 0
M V30 2 C 9.50000 3.55357 0.00000 0
M V30 3 C 11.16071 3.57143 0.00000 0
M V30 4 C 11.16071 2.58929 0.00000 0
M V30 5 C 9.44643 ... | CNCC1(c2ccc(OCCCN3CCOCC3)cc2)CCOCC1 | [C][N][C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][C][O][C][C][Ring2][Ring1][=Branch1] | InChI=1S/C20H32N2O3/c1-21-17-20(7-13-23-14-8-20)18-3-5-19(6-4-18)25-12-2-9-22-10-15-24-16-11-22/h3-6,21H,2,7-17H2,1H3 | |
2008050365_50_chem | 2008050365_50_chem
CofToSdf06291018362D
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 9.69118 1.63235 0.00000 0
M V30 2 C 10.32353 1.23529 0.00000 0
M V30 3 C 9.05882 2.69118 0.00000 0
M V30 4 O 9.58824 3.17647 0.00000 0
M V30 5 C 10.32353 2... | CN(C)CC1(c2ccc(OCCCN3CCC(CCO)CC3)cc2)CCOCC1 | [C][N][Branch1][C][C][C][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][C][O][C][C][Ring2][Ring1][=Branch2] | InChI=1S/C24H40N2O3/c1-25(2)20-24(11-18-28-19-12-24)22-4-6-23(7-5-22)29-17-3-13-26-14-8-21(9-15-26)10-16-27/h4-7,21,27H,3,8-20H2,1-2H3 | |
2008050544_6_chem | 2008050544_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.93182 2.15909 0.00000 0
M V30 2 C 3.22727 2.13636 0.00000 0
M V30 3 C 7.86364 3.86364 0.00000 0
M V30 4 C 7.84091 2.18182 0.00000 0
M V30 5 C 4.93182 3.79... | CC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(=O)C12 | [C][C][=C][C][Branch1][N][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][Ring1][#Branch1] | InChI=1S/C13H12O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10H,3-4H2,1H3 | |
2008050567_7_chem | 2008050567_7_chem
CofToSdf06291018362D
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 25.16000 2.08000 0.00000 0
M V30 2 C 27.84000 2.08000 0.00000 0
M V30 3 C 24.04000 -0.12000 0.00000 0
M V30 4 C 29.20000 -0.16000 0.00000 0
M V30 5 C 25.28000... | CC1CCC(C)CC1 | [C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3 | |
2008056680_130_chem | 2008056680_130_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.26471 1.70588 0.00000 0
M V30 2 C 9.29412 0.50000 0.00000 0
M V30 3 C 8.23529 -0.11765 0.00000 0
M V30 4 N 4.94118 1.88235 0.00000 0
M V30 5 C 1.97059 2... | CC(C)(C)OC(=O)NCc1cccc(I)c1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1] | InChI=1S/C12H16INO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15) | |
2008056680_159_chem | 2008056680_159_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.17647 1.70588 0.00000 0
M V30 2 C 6.17647 0.41176 0.00000 0
M V30 3 C 4.02941 1.70588 0.00000 0
M V30 4 O 1.67647 0.61765 0.00000 0
M V30 5 C 7.26471 2.... | CC(C)(O)Cc1cccc(CC(=O)O)c1 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2] | InChI=1S/C12H16O3/c1-12(2,15)8-10-5-3-4-9(6-10)7-11(13)14/h3-6,15H,7-8H2,1-2H3,(H,13,14) | |
2008056719_47_chem | 2008056719_47_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 35 4 0 0
M V30 BEGIN ATOM
M V30 1 C 2.08421 1.90526 0.00000 0
M V30 2 C 3.40000 1.11579 0.00000 0
M V30 3 C 2.10526 0.36842 0.00000 0
M V30 4 N 1.51579 1.34737 0.00000 0
M V30 5 C 1.32632 -0.... | null | null | null | |
2008056902_6_chem | 2008056902_6_chem
CofToSdf06291018362D
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 8.63333 1.72222 0.00000 0
M V30 2 C 9.81111 1.73333 0.00000 0
M V30 3 C 6.01111 2.63333 0.00000 0
M V30 4 C 11.38889 2.63333 0.00000 0
M V30 5 C 5.53333 1.7... | CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 | [C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2] | InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 | |
2008058707_41_chem | 2008058707_41_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 27 6 0 0
M V30 BEGIN ATOM
M V30 1 N 7.56250 0.37500 0.00000 0
M V30 2 C 7.78125 -0.87500 0.00000 0
M V30 3 N 8.50000 2.00000 0.00000 0
M V30 4 C 10.43750 -2.31250 0.00000 0
M V30 5 N 10.37500... | COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1 | [C][O][C][N][Branch1][Ring2][C][O][C][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][O][C][C][O][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][O][C][C][O][C][=N][Ring2][Ring1][Ring2] | InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 | |
2008063226_9_chem | 2008063226_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 35 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.13043 9.54348 0.00000 0
M V30 2 C 6.89130 9.13043 0.00000 0
M V30 3 C 5.39130 8.21739 0.00000 0
M V30 4 C 6.17391 7.78261 0.00000 0
M V30 5 N 6.04348 7.08... | Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccc(C(=O)O)cc2C3=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#C][N][C][=C][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring2][C] | InChI=1S/C29H22N2O4/c1-16-3-8-19(9-4-16)30-23-13-14-24(31-20-10-5-17(2)6-11-20)26-25(23)27(32)21-12-7-18(29(34)35)15-22(21)28(26)33/h3-15,30-31H,1-2H3,(H,34,35) | |
2008063265_97_chem | 2008063265_97_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.89286 3.39286 0.00000 0
M V30 2 C 4.89286 5.64286 0.00000 0
M V30 3 C 10.35714 4.46429 0.00000 0
M V30 4 C 8.17857 4.50000 0.00000 0
M V30 5 C 3.00000 2.... | CCc1nc2c(OC)cccc2o1 | [C][C][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][Ring1][O] | InChI=1S/C10H11NO2/c1-3-9-11-10-7(12-2)5-4-6-8(10)13-9/h4-6H,3H2,1-2H3 | |
2008063341_35_chem | 2008063341_35_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 0 0 0
M V30 BEGIN ATOM
M V30 1 O 9.42857 5.21429 0.00000 0
M V30 2 O 4.82143 0.71429 0.00000 0
M V30 3 O 4.96429 9.71429 0.00000 0
M V30 4 P 5.00000 5.21429 0.00000 0
M V30 5 C 1.03571 4.607... | CP(=O)(O)O | [C][P][=Branch1][C][=O][Branch1][C][O][O] | InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4) | |
2008066062_6_chem | 2008066062_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 6 2 0 0
M V30 BEGIN ATOM
M V30 1 O 20.09091 3.90909 0.00000 0
M V30 2 O 24.61818 3.96364 0.00000 0
M V30 3 C 23.76364 6.67273 0.00000 0
M V30 4 O 20.70909 0.10909 0.00000 0
M V30 5 P 22.34545 2... | O=[PH]1OCCO1 | [O][=PH1][O][C][C][O][Ring1][Branch1] | InChI=1S/C2H5O3P/c3-6-4-1-2-5-6/h6H,1-2H2 | |
2008066499_8_chem | 2008066499_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 33 6 0 0
M V30 BEGIN ATOM
M V30 1 C 10.69136 6.35802 0.00000 0
M V30 2 C 9.76543 7.33333 0.00000 0
M V30 3 C 11.97531 6.35802 0.00000 0
M V30 4 C 12.50617 7.33333 0.00000 0
M V30 5 N 9.85185 5... | N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N | [N][#C][C][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=N][C][Ring1][#Branch2][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=N][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][C][#N] | InChI=1S/C18N12/c19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18 | |
2008069221_44_chem | 2008069221_44_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.62162 1.22973 0.00000 0
M V30 2 C 12.52703 1.22973 0.00000 0
M V30 3 C 2.95946 0.44595 0.00000 0
M V30 4 C 4.78378 0.47297 0.00000 0
M V30 5 C 11.16216 ... | c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring... | InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H | |
2008069331_37_chem | 2008069331_37_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 56 60 6 0 0
M V30 BEGIN ATOM
M V30 1 C 10.84043 0.94681 0.00000 0
M V30 2 N 10.22340 1.02128 0.00000 0
M V30 3 N 9.71277 1.02128 0.00000 0
M V30 4 C 7.48936 0.91489 0.00000 0
M V30 5 N 6.90426 1... | Nc1c(/N=N\c2ccc3c(O)cc(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N\c3ccc(N(O)O)cc3S(=O)(=O)O)c(O)c12 | [N][C][=C][Branch2][Ring2][=Branch1][/N][=N][\C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][O][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branc... | InChI=1S/C26H20N6O19S5/c27-23-17(30-29-16-4-2-12-13(26(16)56(49,50)51)6-11(7-18(12)33)52(37,38)39)9-19(53(40,41)42)14-8-21(55(46,47)48)24(25(34)22(14)23)31-28-15-3-1-10(32(35)36)5-20(15)54(43,44)45/h1-9,33-36H,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b30-29-,31-28- | |
2008069363_9_chem | 2008069363_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 58 65 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.09091 0.36364 0.00000 0
M V30 2 C 4.31579 1.85646 0.00000 0
M V30 3 C 4.58852 1.85646 0.00000 0
M V30 4 C 4.15311 1.60287 0.00000 0
M V30 5 C 4.70335 1.59... | C(C=Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C=CC=Cc5ccccc5)cc4)cc3)cc2)cc1)=Cc1ccccc1 | [C][Branch2][#Branch1][Ring1][C][=C][C][=C][C][=C][Branch2][=Branch1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C]... | InChI=1S/C56H44N2/c1-5-17-45(18-6-1)21-13-15-23-47-29-37-53(38-30-47)57(51-25-9-3-10-26-51)55-41-33-49(34-42-55)50-35-43-56(44-36-50)58(52-27-11-4-12-28-52)54-39-31-48(32-40-54)24-16-14-22-46-19-7-2-8-20-46/h1-44H | |
2008070901_38_chem | 2008070901_38_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 25 2 0 0
M V30 BEGIN ATOM
M V30 1 C 4.50000 1.26190 0.00000 0
M V30 2 C 5.88095 1.26190 0.00000 0
M V30 3 C 4.48810 3.67857 0.00000 0
M V30 4 C 5.85714 3.67857 0.00000 0
M V30 5 C 6.58333 2.4... | ClC(Cl)(Cl)c1nc(-c2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1 | [Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][Ring2][Ring1][Ring1] | InChI=1S/C12H5Cl6N3O2/c13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)5-1-2-6-7(3-5)23-4-22-6/h1-3H,4H2 | |
2008071559_3_chem | 2008071559_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.74667 -2.52000 0.00000 0
M V30 2 O 8.09333 -0.74667 0.00000 0
M V30 3 C 10.76000 4.02667 0.00000 0
M V30 4 S 8.05333 2.88000 0.00000 0
M V30 5 O 15.29333... | O=S1(=O)CS(=O)(=O)OCO1 | [O][=S][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][O][Ring1][=Branch2] | InChI=1S/C2H4O6S2/c3-9(4)2-10(5,6)8-1-7-9/h1-2H2 | |
2008072905_2_chem | 2008072905_2_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.98925 1.31183 0.00000 0
M V30 2 C 1.03226 1.51613 0.00000 0
M V30 3 C 8.62366 1.95699 0.00000 0
M V30 4 C 9.00000 2.17204 0.00000 0
M V30 5 C 9.36559 1.95... | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O)C1=O | [C][C][=C][Branch2][Branch1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C]... | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+ | |
2008073993_3_chem | 2008073993_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.92958 0.71127 0.00000 0
M V30 2 C 7.11972 0.72535 0.00000 0
M V30 3 C 10.29577 0.73239 0.00000 0
M V30 4 C 5.52817 -0.36620 0.00000 0
M V30 5 O 5.51408 -1... | CCC(O)CC(O)CC(C)O | [C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][C][O] | InChI=1S/C8H18O3/c1-3-7(10)5-8(11)4-6(2)9/h6-11H,3-5H2,1-2H3 | |
2008074751_10_chem | 2008074751_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 29 1 0 0
M V30 BEGIN ATOM
M V30 1 N 8.07692 9.23077 0.00000 0
M V30 2 N 12.73846 0.01538 0.00000 0
M V30 3 N 9.55385 1.86154 0.00000 0
M V30 4 N 7.44615 3.09231 0.00000 0
M V30 5 N 5.29231 3.... | N#Cc1cccc(-c2cc(N3CCN(c4ccncc4)CC3)ncn2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | InChI=1S/C20H18N6/c21-14-16-2-1-3-17(12-16)19-13-20(24-15-23-19)26-10-8-25(9-11-26)18-4-6-22-7-5-18/h1-7,12-13,15H,8-11H2 | |
2008074751_5_chem | 2008074751_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 29 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl 7.01370 8.38356 0.00000 0
M V30 2 N 11.76712 0.16438 0.00000 0
M V30 3 N 8.91781 1.83562 0.00000 0
M V30 4 N 7.02740 2.93151 0.00000 0
M V30 5 N 5.12329 2.... | Clc1ccc(-c2cc(N3CCN(c4ccncc4)CC3)ncn2)cc1Cl | [Cl][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][Cl] | InChI=1S/C19H17Cl2N5/c20-16-2-1-14(11-17(16)21)18-12-19(24-13-23-18)26-9-7-25(8-10-26)15-3-5-22-6-4-15/h1-6,11-13H,7-10H2 | |
2008074837_20_chem | 2008074837_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.02778 2.61111 0.00000 0
M V30 2 C 0.19444 2.19444 0.00000 0
M V30 3 C 1.88889 2.16667 0.00000 0
M V30 4 C 2.55556 2.86111 0.00000 0
M V30 5 C 1.86111 1.1... | O=C(O)Cc1ccc(OCc2ccccc2C(=O)O)cc1 | [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][S][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P] | InChI=1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20) | |
2008074837_24_chem | 2008074837_24_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 2 0 0
M V30 BEGIN ATOM
M V30 1 C 0.84211 2.50000 0.00000 0
M V30 2 C 0.10526 2.05263 0.00000 0
M V30 3 C 2.34211 2.68421 0.00000 0
M V30 4 C 1.65789 1.13158 0.00000 0
M V30 5 C 0.86842 0.6... | COC(=O)Cc1ccc(OCc2ccccc2C(=O)OC)cc1 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][C] | InChI=1S/C18H18O5/c1-21-17(19)11-13-7-9-15(10-8-13)23-12-14-5-3-4-6-16(14)18(20)22-2/h3-10H,11-12H2,1-2H3 | |
2008074874_70_chem | 2008074874_70_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 20 0 0 0
M V30 BEGIN ATOM
M V30 1 N 14.05556 -2.05556 0.00000 0
M V30 2 O 12.22222 3.77778 0.00000 0
M V30 3 N 9.22222 5.50000 0.00000 0
M V30 4 C 6.33333 5.16667 0.00000 0
M V30 5 C 11.00000... | CCCN1CCOC(c2cccc3[nH]ccc23)C1 | [C][C][C][N][C][C][O][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] | InChI=1S/C15H20N2O/c1-2-8-17-9-10-18-15(11-17)13-4-3-5-14-12(13)6-7-16-14/h3-7,15-16H,2,8-11H2,1H3 | |
2008074874_72_chem | 2008074874_72_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 10.19048 3.38095 0.00000 0
M V30 2 Br 11.66667 2.42857 0.00000 0
M V30 3 N 7.71429 4.85714 0.00000 0
M V30 4 N 11.76190 -1.42857 0.00000 0
M V30 5 O 14.000... | CCCN1CCOC(c2cccc3c2C(Br)(Br)C(=O)N3)C1 | [C][C][C][N][C][C][O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][Branch1][C][Br][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring2][Ring1][C] | InChI=1S/C15H18Br2N2O2/c1-2-6-19-7-8-21-12(9-19)10-4-3-5-11-13(10)15(16,17)14(20)18-11/h3-5,12H,2,6-9H2,1H3,(H,18,20) | |
2008074877_79_chem | 2008074877_79_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 17 1 0 0
M V30 BEGIN ATOM
M V30 1 C 10.47619 -4.71429 0.00000 0
M V30 2 N 5.14286 -1.47619 0.00000 0
M V30 3 C 13.71429 -3.52381 0.00000 0
M V30 4 C 11.85714 -3.52381 0.00000 0
M V30 5 C 8.14... | FC(F)(F)c1ccccc1C1=CCNCC1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][N][C][C][Ring1][=Branch1] | InChI=1S/C12H12F3N/c13-12(14,15)11-4-2-1-3-10(11)9-5-7-16-8-6-9/h1-5,16H,6-8H2 | |
2008074947_29_chem | 2008074947_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.52222 5.85556 0.00000 0
M V30 2 C 9.23333 -0.01111 0.00000 0
M V30 3 C 9.25556 1.77778 0.00000 0
M V30 4 O 4.93333 5.12222 0.00000 0
M V30 5 C 7.65556 2.... | COP(=O)(CC(C)CC(C)(C)C)CC(C)CC(C)(C)C | [C][O][P][=Branch1][C][=O][Branch1][#C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C17H37O2P/c1-14(10-16(3,4)5)12-20(18,19-9)13-15(2)11-17(6,7)8/h14-15H,10-13H2,1-9H3 | |
2008075045_38_chem | 2008075045_38_chem
CofToSdf06291018362D
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 O 9.28261 0.21739 0.00000 0
M V30 2 O 2.54348 0.39130 0.00000 0
M V30 3 C 5.58696 2.08696 0.00000 0
M V30 4 C 6.82609 2.08696 0.00000 0
M V30 5 C 4.93478 1.0... | C=COCC1CCC(CO)CC1 | [C][=C][O][C][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | InChI=1S/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2 | |
2008076850_15_chem | 2008076850_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 36 0 0 0
M V30 BEGIN ATOM
M V30 1 O 24.91071 0.39286 0.00000 0
M V30 2 O 16.44643 2.91071 0.00000 0
M V30 3 O 22.85714 9.10714 0.00000 0
M V30 4 C 22.69643 7.89286 0.00000 0
M V30 5 C 21.6250... | Oc1ccc2c(c1)Cc1c-2c2c(c3c1-c1ccc(O)cc1C3)-c1ccc(O)cc1C2 | [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2] | InChI=1S/C27H18O3/c28-16-1-4-19-13(7-16)10-22-25(19)23-11-14-8-17(29)2-5-20(14)27(23)24-12-15-9-18(30)3-6-21(15)26(22)24/h1-9,28-30H,10-12H2 | |
2008077078_53_chem | 2008077078_53_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.62963 -0.29630 0.00000 0
M V30 2 C 13.55556 -0.29630 0.00000 0
M V30 3 C 7.55556 2.00000 0.00000 0
M V30 4 C 7.51852 1.25926 0.00000 0
M V30 5 C 12.6666... | CCN(CC)c1ccc(/C=C2/O/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][S][/C][=C][/O][/C][=Branch1][#Branch2][=N][/C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2] | InChI=1S/C26H37N3O2/c1-3-28(4-2)22-17-15-20(16-18-22)19-24-25(30)29(23-13-9-6-10-14-23)26(31-24)27-21-11-7-5-8-12-21/h15-19,21,23H,3-14H2,1-2H3/b24-19+,27-26+ | |
2008077101_29_chem | 2008077101_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 1 0 0
M V30 BEGIN ATOM
M V30 1 C 4.37838 2.27027 0.00000 0
M V30 2 C 5.94595 2.27027 0.00000 0
M V30 3 C 3.56757 0.87838 0.00000 0
M V30 4 C 6.77027 0.90541 0.00000 0
M V30 5 C 9.48649 1.2... | O=C(O)CNc1ccccc1 | [O][=C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11) | |
2008077101_56_chem | 2008077101_56_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 2 0 0
M V30 BEGIN ATOM
M V30 1 C 9.55479 1.26027 0.00000 0
M V30 2 C 10.25342 1.41096 0.00000 0
M V30 3 C 7.95205 1.26027 0.00000 0
M V30 4 S 7.06164 1.39041 0.00000 0
M V30 5 O 6.24658 1.... | COc1ccc(/C(C#N)=N/OS(=O)(=O)c2ccc(C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][Branch1][Ring1][C][#N][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | InChI=1S/C16H14N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3/b18-16+ | |
2008081504_15_chem | 2008081504_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 19 0 0 0
M V30 BEGIN ATOM
M V30 1 O 41.80769 -1.61538 0.00000 0
M V30 2 N 38.57692 -1.07692 0.00000 0
M V30 3 S 38.53846 2.03846 0.00000 0
M V30 4 N 35.50000 0.50000 0.00000 0
M V30 5 C 34.34... | Cc1cccc(C)c1N1C(=O)CS/C1=N\C(C)C | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][/C][Ring1][=Branch1][=N][\C][Branch1][C][C][C] | InChI=1S/C14H18N2OS/c1-9(2)15-14-16(12(17)8-18-14)13-10(3)6-5-7-11(13)4/h5-7,9H,8H2,1-4H3/b15-14- | |
2008081504_42_chem | 2008081504_42_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 17 0 0 0
M V30 BEGIN ATOM
M V30 1 N 34.31034 0.58621 0.00000 0
M V30 2 S 34.24138 3.34483 0.00000 0
M V30 3 N 31.51724 1.93103 0.00000 0
M V30 4 O 37.17241 0.06897 0.00000 0
M V30 5 C 36.1379... | C=CC/N=C1\SCC(=O)N1c1ccccc1 | [C][=C][C][/N][=C][\S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C12H12N2OS/c1-2-8-13-12-14(11(15)9-16-12)10-6-4-3-5-7-10/h2-7H,1,8-9H2/b13-12- | |
2008081672_16_chem | 2008081672_16_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.92683 0.12195 0.00000 0
M V30 2 C 5.95122 -0.92683 0.00000 0
M V30 3 C 13.24390 -0.82927 0.00000 0
M V30 4 C 12.34146 -1.36585 0.00000 0
M V30 5 O 10.341... | C=C(C)C(=O)OCCOC(=O)CCC(=O)O | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O] | InChI=1S/C10H14O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3,(H,11,12) | |
2008083105_20_chem | 2008083105_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 58 65 0 0 0
M V30 BEGIN ATOM
M V30 1 N 7.62366 1.79570 0.00000 0
M V30 2 N 4.69892 1.79570 0.00000 0
M V30 3 C 3.87097 0.38710 0.00000 0
M V30 4 C 2.27957 0.36559 0.00000 0
M V30 5 C 2.80645 0.3... | C(C=Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C=CC=Cc5ccccc5)cc4)cc3)cc2)cc1)=Cc1ccccc1 | [C][Branch2][#Branch1][Ring1][C][=C][C][=C][C][=C][Branch2][=Branch1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C]... | InChI=1S/C56H44N2/c1-5-17-45(18-6-1)21-13-15-23-47-29-37-53(38-30-47)57(51-25-9-3-10-26-51)55-41-33-49(34-42-55)50-35-43-56(44-36-50)58(52-27-11-4-12-28-52)54-39-31-48(32-40-54)24-16-14-22-46-19-7-2-8-20-46/h1-44H | |
2008087309_5_chem | 2008087309_5_chem
CofToSdf06291018362D
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 C 5.10638 8.78723 0.00000 0
M V30 2 O 3.78723 8.93617 0.00000 0
M V30 3 C 6.44681 8.78723 0.00000 0
M V30 4 O 5.27660 7.82979 0.00000 0
M V30 5 C 3.59574 7.65... | CCC1(C)OCC(CSc2c(O)c(C3C(=O)c4ccccc4C3=O)nc3ccccc23)O1 | [C][C][C][Branch1][C][C][O][C][C][Branch2][Ring2][=Branch2][C][S][C][=C][Branch1][C][O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][O][Ring2][Ring1][=C] | InChI=1S/C25H23NO5S/c1-3-25(2)30-12-14(31-25)13-32-24-17-10-6-7-11-18(17)26-20(23(24)29)19-21(27)15-8-4-5-9-16(15)22(19)28/h4-11,14,19,29H,3,12-13H2,1-2H3 | |
2008088126_8_chem | 2008088126_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 25 0 0 0
M V30 BEGIN ATOM
M V30 1 O 10.16438 1.21233 0.00000 0
M V30 2 O 4.49315 2.50000 0.00000 0
M V30 3 N 8.67808 2.12329 0.00000 0
M V30 4 O 12.43151 0.77397 0.00000 0
M V30 5 O 10.91096 2... | O=C(NCCOCCO)C(=Cc1ccco1)C(=O)NCCOCCO | [O][=C][Branch1][Branch2][N][C][C][O][C][C][O][C][=Branch1][=Branch2][=C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][O] | InChI=1S/C16H24N2O7/c19-5-10-23-8-3-17-15(21)14(12-13-2-1-7-25-13)16(22)18-4-9-24-11-6-20/h1-2,7,12,19-20H,3-6,8-11H2,(H,17,21)(H,18,22) | |
2008088167_244_chem | 2008088167_244_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.17692 -0.63846 0.00000 0
M V30 2 C 10.84615 -0.84615 0.00000 0
M V30 3 C 1.96154 0.00000 0.00000 0
M V30 4 C 1.60769 -0.18462 0.00000 0
M V30 5 O 2.223... | C=C(C)C(=O)OCCOC(=O)c1ccc(C(=O)OCC(O)COc2ccc(Cc3ccc(OCC4CO4)cc3)cc2)cc1 | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1]... | InChI=1S/C33H34O10/c1-22(2)31(35)38-15-16-39-32(36)25-7-9-26(10-8-25)33(37)43-19-27(34)18-40-28-11-3-23(4-12-28)17-24-5-13-29(14-6-24)41-20-30-21-42-30/h3-14,27,30,34H,1,15-21H2,2H3 | |
2008088167_301_chem | 2008088167_301_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 65 69 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.22124 1.27434 0.00000 0
M V30 2 C 4.91150 0.33628 0.00000 0
M V30 3 C 4.93805 1.07080 0.00000 0
M V30 4 C 8.04425 0.56637 0.00000 0
M V30 5 C 8.04425 1.... | C=CC(=O)OCC1CCOC(=O)CCC(=O)OCC(COCCOC(=O)C(=C)C)OC(=O)c2ccccc2C(=O)OCC(O)COc2ccc(cc2)C1(C)c1ccc(OCC2CO2)cc1 | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][Branch1][#C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][Branch1][C][=C... | InChI=1S/C48H54O17/c1-5-42(50)62-24-34-20-21-57-43(51)18-19-44(52)63-30-39(27-56-22-23-58-45(53)31(2)3)65-47(55)41-9-7-6-8-40(41)46(54)64-26-35(49)25-59-36-14-10-32(11-15-36)48(34,4)33-12-16-37(17-13-33)60-28-38-29-61-38/h5-17,34-35,38-39,49H,1-2,18-30H2,3-4H3 | |
2008088167_303_chem | 2008088167_303_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 56 59 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.45902 0.41803 0.00000 0
M V30 2 O 11.70492 0.32787 0.00000 0
M V30 3 C 9.24590 1.29508 0.00000 0
M V30 4 C 2.31148 1.75410 0.00000 0
M V30 5 C 2.63115 ... | C=CC(=O)OCC(COCCCCOC(=O)C(=C)C)OC(=O)c1ccccc1C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1 | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][P][C][O][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][... | InChI=1S/C43H50O13/c1-6-39(45)54-28-36(25-49-21-9-10-22-50-40(46)29(2)3)56-42(48)38-12-8-7-11-37(38)41(47)55-24-32(44)23-51-33-17-13-30(14-18-33)43(4,5)31-15-19-34(20-16-31)52-26-35-27-53-35/h6-8,11-20,32,35-36,44H,1-2,9-10,21-28H2,3-5H3 | |
2008088167_442_chem | 2008088167_442_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 54 57 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.47287 0.40310 0.00000 0
M V30 2 C 6.84496 0.19380 0.00000 0
M V30 3 C 6.13953 1.43411 0.00000 0
M V30 4 O 5.66667 1.31783 0.00000 0
M V30 5 C 6.48837 1.... | C=CC(=O)OCCCOC(=O)c1ccc(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)OCC(O)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1 | [C][=C][C][=Branch1][C][=O][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C... | InChI=1S/C40H42O14/c1-4-36(42)47-16-5-17-48-39(45)34-15-10-29(38(44)50-19-18-49-37(43)26(2)3)21-35(34)40(46)54-23-30(41)22-51-31-11-6-27(7-12-31)20-28-8-13-32(14-9-28)52-24-33-25-53-33/h4,6-15,21,30,33,41H,1-2,5,16-20,22-25H2,3H3 | |
2008088167_469_chem | 2008088167_469_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 55 58 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.65354 1.41732 0.00000 0
M V30 2 O 6.18898 1.31496 0.00000 0
M V30 3 C 7.00000 1.22047 0.00000 0
M V30 4 O 7.27559 1.51181 0.00000 0
M V30 5 C 7.71654 1.... | C=CC(=O)OCCOC(=O)c1ccc(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1 | [C][=C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C... | InChI=1S/C41H44O14/c1-6-36(43)48-17-18-51-39(46)34-16-7-27(38(45)50-20-19-49-37(44)26(2)3)21-35(34)40(47)55-23-30(42)22-52-31-12-8-28(9-13-31)41(4,5)29-10-14-32(15-11-29)53-24-33-25-54-33/h6-16,21,30,33,42H,1-2,17-20,22-25H2,3-5H3 | |
2008088172_19_chem | 2008088172_19_chem
CofToSdf06291018362D
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 6.75556 2.02222 0.00000 0
M V30 2 C 7.71111 1.46667 0.00000 0
M V30 3 C 4.82222 2.04444 0.00000 0
M V30 4 C 4.82222 3.17778 0.00000 0
M V30 5 C 9.64444 0.3... | CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(P)n2)cc1 | [C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][C][P][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | InChI=1S/C24H27N6O3P/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)29(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-30(34)27-22/h5-6,8-13,33H,4,7,14,34H2,1-3H3,(H,31,32) | |
2008088176_40_chem | 2008088176_40_chem
CofToSdf06291018362D
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 11.61538 -0.38462 0.00000 0
M V30 2 C 15.07692 -0.38462 0.00000 0
M V30 3 C 9.92308 -3.38462 0.00000 0
M V30 4 C 16.84615 -3.30769 0.00000 0
M V30 5 C 11.615... | CC1CCCCC1 | [C][C][C][C][C][C][C][Ring1][=Branch1] | InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3 |
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