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 ⌀ |
|---|---|---|---|---|---|
2008143913_37_chem | 2008143913_37_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 14.41975 2.25926 0.00000 0
M V30 2 C 14.43210 3.45679 0.00000 0
M V30 3 C 15.44444 1.66667 0.00000 0
M V30 4 C 15.44444 0.45679 0.00000 0
M V30 5 C 16.4567... | CC(C)(N)c1ccc(-c2ccc3[nH]ncc3c2CO)cc1 | [C][C][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch1][S][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][O][C][=C][Ring1][P] | InChI=1S/C17H19N3O/c1-17(2,18)12-5-3-11(4-6-12)13-7-8-16-14(9-19-20-16)15(13)10-21/h3-9,21H,10,18H2,1-2H3,(H,19,20) | |
2008143913_63_chem | 2008143913_63_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 28 0 0 0
M V30 BEGIN ATOM
M V30 1 C 15.50617 4.97531 0.00000 0
M V30 2 C 17.53086 4.97531 0.00000 0
M V30 3 N 16.40741 5.77778 0.00000 0
M V30 4 C 11.44444 3.82716 0.00000 0
M V30 5 C 15.5061... | CC(C)(N)c1ccc(-c2ccc3[nH]ncc3c2-c2ccncc2)cc1 | [C][C][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | InChI=1S/C21H20N4/c1-21(2,22)16-5-3-14(4-6-16)17-7-8-19-18(13-24-25-19)20(17)15-9-11-23-12-10-15/h3-13H,22H2,1-2H3,(H,24,25) | |
2008144099_10_chem | 2008144099_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 5.65217 0.20870 0.00000 0
M V30 2 C 5.27826 -0.41739 0.00000 0
M V30 3 C 6.35652 0.20870 0.00000 0
M V30 4 C 11.97391 0.26957 0.00000 0
M V30 5 C 12.66957 ... | 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 | |
2008144129_30_chem | 2008144129_30_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 51 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.00000 8.60976 0.00000 0
M V30 2 C 11.04878 8.04878 0.00000 0
M V30 3 C 13.78049 8.58537 0.00000 0
M V30 4 C 12.92683 8.07317 0.00000 0
M V30 5 C 12.9268... | c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5cccc6cccc(c7ccc-3c2c74)c65)cc1 | [C][=C][C][=C][Branch2][Branch1][S][C][=C][C][=Branch2][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][Ring2][Ring1][S][C][Ring2][Ring1][C][=C][Ring1][=Branch1][Ring1][S]... | InChI=1S/C42H24/c1-3-11-26(12-4-1)37-30-17-7-8-18-31(30)38(27-13-5-2-6-14-27)42-35-24-22-33-29-20-10-16-25-15-9-19-28(36(25)29)32-21-23-34(41(37)42)40(35)39(32)33/h1-24H | |
2008145763_20_chem | 2008145763_20_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 3.28000 -0.76000 0.00000 0
M V30 2 C 5.08000 -0.74000 0.00000 0
M V30 3 C 6.86000 -0.76000 0.00000 0
M V30 4 C 8.66000 -0.74000 0.00000 0
M V30 5 Cl 1.0800... | 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 | |
2008145901_27_chem | 2008145901_27_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 4 0 0
M V30 BEGIN ATOM
M V30 1 C 4.85593 0.21186 0.00000 0
M V30 2 C 4.85593 0.99153 0.00000 0
M V30 3 C 5.53390 2.97458 0.00000 0
M V30 4 N 5.48305 2.27119 0.00000 0
M V30 5 N 5.49153 4.6... | N#Cc1cccc(Nc2nc(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Branch1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=... | InChI=1S/C22H17N7O6S2/c23-13-14-2-1-3-17(12-14)26-22-28-20(24-15-4-8-18(9-5-15)36(30,31)32)27-21(29-22)25-16-6-10-19(11-7-16)37(33,34)35/h1-12H,(H,30,31,32)(H,33,34,35)(H3,24,25,26,27,28,29) | |
2008146044_10_chem | 2008146044_10_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 3.24000 1.08000 0.00000 0
M V30 2 C 3.26000 0.04000 0.00000 0
M V30 3 C 6.84000 0.00000 0.00000 0
M V30 4 C 6.84000 1.04000 0.00000 0
M V30 5 O 8.68000 2.7... | CC(=O)O/N=C/c1ccc2sc3ccccc3c(=O)c2c1 | [C][C][=Branch1][C][=O][O][/N][=C][/C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C] | InChI=1S/C16H11NO3S/c1-10(18)20-17-9-11-6-7-15-13(8-11)16(19)12-4-2-3-5-14(12)21-15/h2-9H,1H3/b17-9+ | |
2008146044_3_chem | 2008146044_3_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 3.19231 0.11538 0.00000 0
M V30 2 C 3.21154 1.13462 0.00000 0
M V30 3 O 8.63462 2.78846 0.00000 0
M V30 4 C 5.92308 -0.44231 0.00000 0
M V30 5 C 4.98077 0.0... | CC(=O)O/N=C/c1ccc2sc3ccccc3c(=O)c2c1 | [C][C][=Branch1][C][=O][O][/N][=C][/C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C] | InChI=1S/C16H11NO3S/c1-10(18)20-17-9-11-6-7-15-13(8-11)16(19)12-4-2-3-5-14(12)21-15/h2-9H,1H3/b17-9+ | |
2008149586_10_chem | 2008149586_10_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 10.12195 1.04878 0.00000 0
M V30 2 C 2.68293 1.51220 0.00000 0
M V30 3 C 9.07317 1.60976 0.00000 0
M V30 4 O 7.82927 1.21951 0.00000 0
M V30 5 C 3.75610 0.... | C=C(C)C(=O)OCCOC(=O)C(C)(C)Br | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][Br] | InChI=1S/C10H15BrO4/c1-7(2)8(12)14-5-6-15-9(13)10(3,4)11/h1,5-6H2,2-4H3 | |
2008149586_28_chem | 2008149586_28_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 28 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.59375 3.00000 0.00000 0
M V30 2 C 2.53125 2.37500 0.00000 0
M V30 3 C 9.06250 2.78125 0.00000 0
M V30 4 N 10.15625 2.62500 0.00000 0
M V30 5 C 4.81250 2.... | CCCCCCCCN1/C(=C2\SC(=S)N(CC)C2=O)Sc2ccccc21 | [C][C][C][C][C][C][C][C][N][/C][=Branch1][S][=C][\S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | InChI=1S/C20H26N2OS3/c1-3-5-6-7-8-11-14-22-15-12-9-10-13-16(15)25-19(22)17-18(23)21(4-2)20(24)26-17/h9-10,12-13H,3-8,11,14H2,1-2H3/b19-17+ | |
2008150310_30_chem | 2008150310_30_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 76 87 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.43617 2.10638 0.00000 0
M V30 2 C 10.93617 2.12766 0.00000 0
M V30 3 C 7.88298 2.10638 0.00000 0
M V30 4 C 8.39362 2.10638 0.00000 0
M V30 5 C 10.02128 ... | c1ccc(-c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1 | [C][=C][C][=C][Branch2][=Branch2][=C][C][=C][C][=C][Branch2][=Branch2][C][N][Branch2][=Branch1][#C][C][=C][C][=C][Branch2][=Branch1][Ring1][C][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branc... | InChI=1S/C72H54N4/c1-7-19-55(20-8-1)58-35-41-67(42-36-58)76(72-53-49-70(50-54-72)74(63-25-13-4-14-26-63)64-27-15-5-16-28-64)68-45-39-60(40-46-68)57-33-31-56(32-34-57)59-37-43-66(44-38-59)75(65-29-17-6-18-30-65)71-51-47-69(48-52-71)73(61-21-9-2-10-22-61)62-23-11-3-12-24-62/h1-54H | |
2008150621_5_chem | 2008150621_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 2 0 0
M V30 BEGIN ATOM
M V30 1 C 3.18000 1.24000 0.00000 0
M V30 2 C 4.32000 1.24000 0.00000 0
M V30 3 C 9.40000 1.84000 0.00000 0
M V30 4 C 8.32000 0.56000 0.00000 0
M V30 5 C 2.64000 0.32... | COC(=O)/C(C#N)=C\c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | InChI=1S/C11H9NO3/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8/h2-6,13H,1H3/b9-6- | |
2008152128_22_chem | 2008152128_22_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 3.76190 1.23810 0.00000 0
M V30 2 C 3.09524 2.35714 0.00000 0
M V30 3 C 9.26190 1.23810 0.00000 0
M V30 4 C 9.61905 2.33333 0.00000 0
M V30 5 C 6.26190 2.1... | Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O | [C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][O] | InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3 | |
2008152170_10_chem | 2008152170_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.50382 1.60305 0.00000 0
M V30 2 C 1.48855 2.18321 0.00000 0
M V30 3 C 7.38168 2.12214 0.00000 0
M V30 4 O 5.41985 2.11450 0.00000 0
M V30 5 C 6.42748 2.6... | CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C | [C][C][C][C][O][C][Ring1][Ring1][C][C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Ring1][C][C][Ring1][#Branch1][C] | InChI=1S/C16H24O4/c1-8-3-12-14(19-12)5-10(8)7-18-16(17)11-6-15-13(20-15)4-9(11)2/h8-15H,3-7H2,1-2H3 | |
2008152203_25_chem | 2008152203_25_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.07143 2.25000 0.00000 0
M V30 2 C 9.14286 2.25000 0.00000 0
M V30 3 N 4.10714 2.53571 0.00000 0
M V30 4 C 3.10714 2.28571 0.00000 0
M V30 5 N 2.39286 5.5... | OCN(CO)c1nc(NC23CC4CC(CC(C4)C2)C3)nc(N(CO)CO)n1 | [O][C][N][Branch1][Ring1][C][O][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][O][C][O][=N][Ring2][Ring1][=Branch1] | InChI=1S/C17H28N6O4/c24-7-22(8-25)15-18-14(19-16(20-15)23(9-26)10-27)21-17-4-11-1-12(5-17)3-13(2-11)6-17/h11-13,24-27H,1-10H2,(H,18,19,20,21) | |
2008152232_13_chem | 2008152232_13_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 1.78788 2.78788 0.00000 0
M V30 2 C 0.84848 2.78788 0.00000 0
M V30 3 C 6.09091 2.78788 0.00000 0
M V30 4 C 5.15152 2.78788 0.00000 0
M V30 5 C 1.78788 6.2... | Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][C] | InChI=1S/C34H29N/c1-26-13-19-31(20-14-26)35(32-21-15-27(2)16-22-32)33-23-17-28(18-24-33)25-34(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-25H,1-2H3 | |
2008153105_4_chem | 2008153105_4_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 5.22222 9.03704 0.00000 0
M V30 2 C 5.20370 6.44444 0.00000 0
M V30 3 C 2.72222 6.50000 0.00000 0
M V30 4 C 7.77778 6.51852 0.00000 0
M V30 5 C 5.66667 4.03... | CC(C)(C)c1ccncc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3 | |
2008156297_37_chem | 2008156297_37_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.11811 0.86614 0.00000 0
M V30 2 O 4.97638 1.70079 0.00000 0
M V30 3 C 6.33071 0.87402 0.00000 0
M V30 4 O 6.23622 1.70079 0.00000 0
M V30 5 O 1.20472 0.9... | CCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 | [C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3 | |
2008156302_27_chem | 2008156302_27_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 47 52 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.48750 3.48750 0.00000 0
M V30 2 C 3.48750 3.00000 0.00000 0
M V30 3 C 2.48750 0.22500 0.00000 0
M V30 4 C 2.48750 -0.30000 0.00000 0
M V30 5 C 2.52500 4.... | C(/C=C/c1ccc(Nc2cccc(Cc3cccc(Nc4ccc(/C=C/C=C/c5ccccc5)cc4)c3)c2)cc1)=C\c1ccccc1 | [C][Branch2][Branch1][S][/C][=C][/C][=C][C][=C][Branch2][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][/C][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=C][C][=C][Ri... | InChI=1S/C45H38N2/c1-3-13-36(14-4-1)17-7-9-19-38-25-29-42(30-26-38)46-44-23-11-21-40(34-44)33-41-22-12-24-45(35-41)47-43-31-27-39(28-32-43)20-10-8-18-37-15-5-2-6-16-37/h1-32,34-35,46-47H,33H2/b17-7+,18-8+,19-9+,20-10+ | |
2008156336_138_chem | 2008156336_138_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 0 0 0
M V30 BEGIN ATOM
M V30 1 N 1.12963 3.59259 0.00000 0
M V30 2 C 2.07407 3.07407 0.00000 0
M V30 3 S 9.55556 2.66667 0.00000 0
M V30 4 C 1.98148 2.14815 0.00000 0
M V30 5 C 8.12963 2.... | Cn1cc(-c2cnc3ccc4ccc(CNS(C)(=O)=O)cc4c(=O)c3c2)cn1 | [C][N][C][=C][Branch2][Ring2][#Branch1][C][=C][N][=C][C][=C][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][O] | InChI=1S/C20H18N4O3S/c1-24-12-16(11-22-24)15-8-18-19(21-10-15)6-5-14-4-3-13(7-17(14)20(18)25)9-23-28(2,26)27/h3-8,10-12,23H,9H2,1-2H3 | |
2008156347_5_chem | 2008156347_5_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 C 3.41667 7.58333 0.00000 0
M V30 2 N 1.41667 5.75000 0.00000 0
M V30 3 C 6.08333 6.83333 0.00000 0
M V30 4 C 8.25000 8.08333 0.00000 0
M V30 5 C 10.75000 4.0... | CN1C(=O)c2ccccc2C1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3 | |
2008158469_93_chem | 2008158469_93_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 47 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.03704 4.49383 0.00000 0
M V30 2 O 0.53086 5.33333 0.00000 0
M V30 3 C 9.44444 4.48148 0.00000 0
M V30 4 C 9.80247 5.30864 0.00000 0
M V30 5 C 8.61728 4.4... | Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(O)cc4)c4ccc(O)cc4)cc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][S][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2... | InChI=1S/C38H32N2O2/c1-27-3-11-31(12-4-27)39(32-13-5-28(2)6-14-32)33-15-7-29(8-16-33)30-9-17-34(18-10-30)40(35-19-23-37(41)24-20-35)36-21-25-38(42)26-22-36/h3-26,41-42H,1-2H3 | |
2008159777_18_chem | 2008159777_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 61 69 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.42466 7.15068 0.00000 0
M V30 2 C 8.41096 6.34247 0.00000 0
M V30 3 C 5.52055 7.15068 0.00000 0
M V30 4 C 5.50685 6.35616 0.00000 0
M V30 5 C 9.86301 2.1... | Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1 | [C][C][=C][C][=C][C][Branch2][#Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][=Branch1][=Branch2][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Bran... | InChI=1S/C57H48N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-42H,1-3H3 | |
2008160065_12_chem | 2008160065_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.25275 3.05495 0.00000 0
M V30 2 C 7.37363 1.52747 0.00000 0
M V30 3 C 10.93407 1.53846 0.00000 0
M V30 4 C 10.08791 -0.01099 0.00000 0
M V30 5 C 10.06593... | Cc1ccc(S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3 | |
2008160118_4_chem | 2008160118_4_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 8.41026 2.35897 0.00000 0
M V30 2 C 9.46154 2.35897 0.00000 0
M V30 3 C 11.61538 0.61538 0.00000 0
M V30 4 C 11.41026 -0.38462 0.00000 0
M V30 5 C 11.43590 ... | c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1 | [C][=C][C][Branch2][Ring1][S][C][=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][Ring2][Ring1][Ring1][=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][Ring2][Ring... | InChI=1S/C36H24N2/c1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38/h1-24H | |
2008161737_15_chem | 2008161737_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.50000 6.06000 0.00000 0
M V30 2 C 4.02000 4.64000 0.00000 0
M V30 3 C 8.24000 4.64000 0.00000 0
M V30 4 C 4.46000 1.30000 0.00000 0
M V30 5 C 8.64000 1.300... | CCC(C)CC(C)CC | [C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C] | InChI=1S/C9H20/c1-5-8(3)7-9(4)6-2/h8-9H,5-7H2,1-4H3 | |
2008161737_18_chem | 2008161737_18_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 6.05172 6.77586 0.00000 0
M V30 2 C 6.01724 1.03448 0.00000 0
M V30 3 C 3.13793 2.46552 0.00000 0
M V30 4 C 8.12069 5.34483 0.00000 0
M V30 5 C 6.01724 3.7... | CC1C(C)C2CC1C(C)C2C | [C][C][C][Branch1][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][Ring1][=Branch1][C] | InChI=1S/C11H20/c1-6-7(2)11-5-10(6)8(3)9(11)4/h6-11H,5H2,1-4H3 | |
2008163035_4_chem | 2008163035_4_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 10.85714 -0.14286 0.00000 0
M V30 2 S 6.71429 0.57143 0.00000 0
M V30 3 C 10.71429 6.00000 0.00000 0
M V30 4 S 6.57143 6.71429 0.00000 0
M V30 5 C 12.57143 3.... | C=C1SCCCS1 | [C][=C][S][C][C][C][S][Ring1][=Branch1] | InChI=1S/C5H8S2/c1-5-6-3-2-4-7-5/h1-4H2 | |
2008163045_138_chem | 2008163045_138_chem
CofToSdf06291018362D
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 8.39130 -0.08696 0.00000 0
M V30 2 N 9.43478 -0.52174 0.00000 0
M V30 3 N 6.69565 -0.52174 0.00000 0
M V30 4 C 3.95652 -1.17391 0.00000 0
M V30 5 C 2.30435 ... | CCONC(=N)N | [C][C][O][N][C][=Branch1][C][=N][N] | InChI=1S/C3H9N3O/c1-2-7-6-3(4)5/h2H2,1H3,(H4,4,5,6) | |
2008163087_5_chem | 2008163087_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 38 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.60417 0.85417 0.00000 0
M V30 2 O 9.39583 0.93750 0.00000 0
M V30 3 C 10.70833 0.83333 0.00000 0
M V30 4 C 10.72917 0.18750 0.00000 0
M V30 5 C 11.87500 0... | O=C(Oc1ccc(OC(=O)C2CCC3C(=O)OC(=O)C3C2)cc1)C1CCC2C(=O)OC(=O)C2C1 | [O][=C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O] | InChI=1S/C24H22O10/c25-19(11-1-7-15-17(9-11)23(29)33-21(15)27)31-13-3-5-14(6-4-13)32-20(26)12-2-8-16-18(10-12)24(30)34-22(16)28/h3-6,11-12,15-18H,1-2,7-10H2 | |
2008163150_15_chem | 2008163150_15_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 9.44444 0.84615 0.00000 0
M V30 2 C 10.68376 2.12821 0.00000 0
M V30 3 C 10.68376 9.39316 0.00000 0
M V30 4 C 10.67521 7.58120 0.00000 0
M V30 5 C 9.15385 ... | C=Cc1ccc(C2C(=O)OC23CCCC3)cc1 | [C][=C][C][=C][C][=C][Branch1][S][C][C][=Branch1][C][=O][O][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | InChI=1S/C15H16O2/c1-2-11-5-7-12(8-6-11)13-14(16)17-15(13)9-3-4-10-15/h2,5-8,13H,1,3-4,9-10H2 | |
2008163184_36_chem | 2008163184_36_chem
CofToSdf06291018362D
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 9.48276 1.79310 0.00000 0
M V30 2 C 8.72414 3.34483 0.00000 0
M V30 3 C 6.79310 1.41379 0.00000 0
M V30 4 C 8.37931 0.65517 0.00000 0
M V30 5 C 8.37931 8.6... | CCC1=C(C)c2cc3[nH]c(nc4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4CC)c(C)c3CC | [C][C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Ring2][=Branch2][N][=C][N][=C][Branch2][Ring1][Branch2][C][=C][NH1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][O][C][C] | InChI=1S/C31H37N5/c1-9-20-17(6)25-14-29-22(11-3)19(8)30(35-29)36-31-23(12-4)18(7)26(34-31)15-28-21(10-2)16(5)24(32-28)13-27(20)33-25/h13-15,32H,9-12H2,1-8H3,(H,34,35,36) | |
2008163194_8_chem | 2008163194_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.93182 1.25000 0.00000 0
M V30 2 O 0.81818 1.48864 0.00000 0
M V30 3 C 5.47727 1.26136 0.00000 0
M V30 4 C 2.54545 1.27273 0.00000 0
M V30 5 C 8.37500 1.21... | CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | [C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 | |
2008164554_16_chem | 2008164554_16_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.85294 6.41176 0.00000 0
M V30 2 C 4.51471 5.52941 0.00000 0
M V30 3 C 5.17647 5.22059 0.00000 0
M V30 4 C 5.22059 4.75000 0.00000 0
M V30 5 C 5.92647 4.4... | O=C(O)CN(CC(=O)O)Cc1ccn(-c2cc(-c3ccccc3)cc(-n3ccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1 | [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][=C][N][Branch2][Ring2][S][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][=N][Ring1... | InChI=1S/C27H27N7O8/c35-24(36)14-31(15-25(37)38)12-20-6-8-33(29-20)22-10-19(18-4-2-1-3-5-18)11-23(28-22)34-9-7-21(30-34)13-32(16-26(39)40)17-27(41)42/h1-11H,12-17H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42) | |
2008164715_14_chem | 2008164715_14_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 47 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.62162 -1.40541 0.00000 0
M V30 2 C 3.28829 -1.89189 0.00000 0
M V30 3 N 4.09910 -0.47748 0.00000 0
M V30 4 C 8.99099 -1.36937 0.00000 0
M V30 5 C 9.32432... | Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][S][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2... | InChI=1S/C40H36N2/c1-29-5-17-35(18-6-29)41(36-19-7-30(2)8-20-36)39-25-13-33(14-26-39)34-15-27-40(28-16-34)42(37-21-9-31(3)10-22-37)38-23-11-32(4)12-24-38/h5-28H,1-4H3 | |
2008165156_6_chem | 2008165156_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 41 4 0 0
M V30 BEGIN ATOM
M V30 1 C 2.16038 2.16981 0.00000 0
M V30 2 C 2.73585 2.16981 0.00000 0
M V30 3 C 1.86792 1.66981 0.00000 0
M V30 4 C 3.02830 1.66981 0.00000 0
M V30 5 C 8.22642 1.60... | CCN(CC)c1ccc(C(=CC=C(c2ccccc2)c2ccccc2)c2ccc(N(CC)CC)cc2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch2][Ring1][=Branch1][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][P] | InChI=1S/C36H40N2/c1-5-37(6-2)33-23-19-31(20-24-33)36(32-21-25-34(26-22-32)38(7-3)8-4)28-27-35(29-15-11-9-12-16-29)30-17-13-10-14-18-30/h9-28H,5-8H2,1-4H3 | |
2008168439_6_chem | 2008168439_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 19.92308 2.33333 0.00000 0
M V30 2 C 21.58974 3.33333 0.00000 0
M V30 3 C 23.33333 2.30769 0.00000 0
M V30 4 O 16.61538 1.61538 0.00000 0
M V30 5 O 26.30769... | O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12 | [O][=C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][Ring1][#C][Ring1][O] | InChI=1S/C10H2O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-2H | |
2008169174_16_chem | 2008169174_16_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 46 48 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.29032 4.90323 0.00000 0
M V30 2 C 8.27957 4.40860 0.00000 0
M V30 3 O 7.53763 4.09677 0.00000 0
M V30 4 O 9.55914 4.47312 0.00000 0
M V30 5 C 8.96774 4.0... | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cc2c(c(O)c1OC)C1OC(CO)C(O)C(O)C1OC2=O | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring1][=O] | InChI=1S/C36H46O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(38)44-26-23-25-29(31(40)33(26)43-2)34-35(46-36(25)42)32(41)30(39)27(24-37)45-34/h4-5,7-8,10-11,13-14,16-17,19-20,23,27,30,32,34-35,37,39-41H,3,6,9,12,15,18,21-22,24H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19- | |
2008169191_29_chem | 2008169191_29_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 11.14966 3.24490 0.00000 0
M V30 2 C 3.91156 3.25850 0.00000 0
M V30 3 N 3.07483 3.69388 0.00000 0
M V30 4 C 4.02041 2.37415 0.00000 0
M V30 5 C 11.13605 2... | COc1ccc2c(C)noc2c1CCN1CCC(n2ccc3ccc(C(N)=O)cc32)CC1 | [C][O][C][=C][C][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][N][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Ring1][N][C][C][Ring2][Ring1][C] | InChI=1S/C25H28N4O3/c1-16-20-5-6-23(31-2)21(24(20)32-27-16)10-13-28-11-8-19(9-12-28)29-14-7-17-3-4-18(25(26)30)15-22(17)29/h3-7,14-15,19H,8-13H2,1-2H3,(H2,26,30) | |
2008169224_60_chem | 2008169224_60_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 1 0 0
M V30 BEGIN ATOM
M V30 1 C 4.70270 3.72973 0.00000 0
M V30 2 C 9.91892 3.62162 0.00000 0
M V30 3 N 11.27027 4.10811 0.00000 0
M V30 4 C 2.16216 2.24324 0.00000 0
M V30 5 C 12.13514 2... | NCC(Cc1ccccc1)NC(Cc1c[nH]cn1)C(=O)O | [N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O] | InChI=1S/C15H20N4O2/c16-8-12(6-11-4-2-1-3-5-11)19-14(15(20)21)7-13-9-17-10-18-13/h1-5,9-10,12,14,19H,6-8,16H2,(H,17,18)(H,20,21) | |
2008169374_22_chem | 2008169374_22_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 8.50000 -0.63793 0.00000 0
M V30 2 S 7.46552 -0.39655 0.00000 0
M V30 3 C 9.74138 0.08621 0.00000 0
M V30 4 C 8.89655 0.08621 0.00000 0
M V30 5 C 10.13793 ... | Nc1ccc(/N=N\c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O | [N][C][=C][C][=C][Branch2][Ring1][Branch1][/N][=N][\C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O] | InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)/b15-14- | |
2008170399_18_chem | 2008170399_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.73529 3.97059 0.00000 0
M V30 2 O 7.38235 6.20588 0.00000 0
M V30 3 C 2.76471 3.02941 0.00000 0
M V30 4 O 0.82353 4.29412 0.00000 0
M V30 5 C 4.38235 3.9... | CNCC(O)c1ccc(O)c(O)c1 | [C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 | |
2008170399_20_chem | 2008170399_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.12245 1.20408 0.00000 0
M V30 2 C 5.12245 2.65306 0.00000 0
M V30 3 C 8.65306 4.28571 0.00000 0
M V30 4 C 7.18367 4.30612 0.00000 0
M V30 5 C 6.40816 3.0... | O=C(O)Cc1c[nH]c2ccc(O)cc12 | [O][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1] | InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) | |
2008171589_3_chem | 2008171589_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.32143 2.19048 0.00000 0
M V30 2 C 2.05952 2.20238 0.00000 0
M V30 3 C 7.32143 2.14286 0.00000 0
M V30 4 N 6.30952 2.15476 0.00000 0
M V30 5 C 6.94048 -0.1... | C.C=CCn1c(=O)n(CC)c(=O)n(CC=C)c1=O | [C].[C][=C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][Ring1][=N][=O] | InChI=1S/C11H15N3O3.CH4/c1-4-7-13-9(15)12(6-3)10(16)14(8-5-2)11(13)17;/h4-5H,1-2,6-8H2,3H3;1H4 | |
2008174648_4_chem | 2008174648_4_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 2.52941 1.76471 0.00000 0
M V30 2 C 8.05882 1.76471 0.00000 0
M V30 3 O 5.23529 -0.70588 0.00000 0
M V30 4 O 9.67647 4.38235 0.00000 0
M V30 5 C 7.50000 6.382... | CCC1(CO)COC1 | [C][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1] | InChI=1S/C6H12O2/c1-2-6(3-7)4-8-5-6/h7H,2-5H2,1H3 | |
2008174758_51_chem | 2008174758_51_chem
CofToSdf06291018362D
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 C 9.09524 0.23810 0.00000 0
M V30 2 O 7.66667 2.47619 0.00000 0
M V30 3 C 2.38095 0.28571 0.00000 0
M V30 4 C 6.00000 0.33333 0.00000 0
M V30 5 C 0.85714 -0.23... | CCC1CO1 | [C][C][C][C][O][Ring1][Ring1] | InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3 | |
2008175813_5_chem | 2008175813_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.99091 1.90909 0.00000 0
M V30 2 S 10.51364 1.83636 0.00000 0
M V30 3 C 7.02273 2.05000 0.00000 0
M V30 4 C 7.32273 1.50455 0.00000 0
M V30 5 C 9.64091 1.4... | O.O=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(CCO)OC2OC(CO)C(O)C(O)C2O)c1 | [O].[O][=C][Branch1][N][C][C][C][C][C][C][C][S][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring2][C][C][O][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Ring2][Ring1][N] | InChI=1S/C26H42N2O10S2.H2O/c29-10-8-19(37-26-25(36)24(35)23(34)20(14-30)38-26)22(33)18(31)13-27-15-4-3-5-16(12-15)28-21(32)7-2-1-6-17-9-11-39-40-17;/h3-5,12,17-20,22-27,29-31,33-36H,1-2,6-11,13-14H2,(H,28,32);1H2 | |
2008176218_24_chem | 2008176218_24_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 16 2 0 0
M V30 BEGIN ATOM
M V30 1 N 5.66981 2.07547 0.00000 0
M V30 2 N 7.39623 2.09434 0.00000 0
M V30 3 S 4.06604 3.00000 0.00000 0
M V30 4 C 3.03774 3.00000 0.00000 0
M V30 5 F 11.23585 1.... | CCN(C(=S)SC(C)(C)C#N)N(C)C(=O)CF | [C][C][N][Branch1][#C][C][=Branch1][C][=S][S][C][Branch1][C][C][Branch1][C][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][F] | InChI=1S/C10H16FN3OS2/c1-5-14(13(4)8(15)6-11)9(16)17-10(2,3)7-12/h5-6H2,1-4H3 | |
2008179635_9_chem | 2008179635_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.38462 0.76923 0.00000 0
M V30 2 C 3.69231 1.61538 0.00000 0
M V30 3 C 4.92308 2.38462 0.00000 0
M V30 4 S 1.15385 2.53846 0.00000 0
M V30 5 O 7.19231 2.65... | CCOC(=O)Cc1csc(C)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | InChI=1S/C8H11NO2S/c1-3-11-8(10)4-7-5-12-6(2)9-7/h5H,3-4H2,1-2H3 | |
2008179641_19_chem | 2008179641_19_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 3.98462 2.44615 0.00000 0
M V30 2 C 3.33846 2.05385 0.00000 0
M V30 3 C 5.30769 2.44615 0.00000 0
M V30 4 C 4.66154 2.06154 0.00000 0
M V30 5 C 7.96923 2.4... | C/C(=C\c1ccc(C(=O)O)cc1)C(=O)c1cc2ccc(N3CCOCC3)cc2oc1=O | [C][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][Ring1][S][=O] | InChI=1S/C24H21NO6/c1-15(12-16-2-4-17(5-3-16)23(27)28)22(26)20-13-18-6-7-19(14-21(18)31-24(20)29)25-8-10-30-11-9-25/h2-7,12-14H,8-11H2,1H3,(H,27,28)/b15-12+ | |
2008179650_82_chem | 2008179650_82_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.96774 7.83871 0.00000 0
M V30 2 C 1.70968 9.93548 0.00000 0
M V30 3 C 3.51613 6.96774 0.00000 0
M V30 4 O 4.74194 8.16129 0.00000 0
M V30 5 C 0.48387 5.1... | N#Cc1ccc(-n2cccn2)cc1O | [N][#C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][O] | InChI=1S/C10H7N3O/c11-7-8-2-3-9(6-10(8)14)13-5-1-4-12-13/h1-6,14H | |
2008179797_8_chem | 2008179797_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 1 0 0
M V30 BEGIN ATOM
M V30 1 C 5.44444 2.16667 0.00000 0
M V30 2 C 6.36111 2.18056 0.00000 0
M V30 3 C 4.94444 2.88889 0.00000 0
M V30 4 C 3.63889 1.36111 0.00000 0
M V30 5 C 4.40278 0.91... | CC(C)C1C(=O)N(CCC(=O)NN)C(=O)N1CCC(=O)NN | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][Ring1][=N][C][C][C][=Branch1][C][=O][N][N] | InChI=1S/C12H22N6O4/c1-7(2)10-11(21)18(6-4-9(20)16-14)12(22)17(10)5-3-8(19)15-13/h7,10H,3-6,13-14H2,1-2H3,(H,15,19)(H,16,20) | |
2008180875_26_chem | 2008180875_26_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 21 2 0 0
M V30 BEGIN ATOM
M V30 1 C 9.90741 1.18519 0.00000 0
M V30 2 C 10.78704 1.18519 0.00000 0
M V30 3 C 6.69444 0.44444 0.00000 0
M V30 4 C 8.50926 0.38889 0.00000 0
M V30 5 C 9.42593 0.... | C=CC(=O)Oc1ccc(C2CCC(CCC)CC2)cc1 | [C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=C][C][C][C][C][Branch1][Ring2][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring1][#C] | InChI=1S/C18H24O2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2/h4,10-15H,2-3,5-9H2,1H3 | |
2008184403_8_chem | 2008184403_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 28 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.33333 0.14815 0.00000 0
M V30 2 C 12.29630 1.44444 0.00000 0
M V30 3 C 10.96296 7.18519 0.00000 0
M V30 4 C 10.92593 5.92593 0.00000 0
M V30 5 C 17.03704... | O=C(Nc1ccc(Cl)c(Cl)c1)Nc1c2c(nc3c1CCC3)CCCC2 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=Branch1][O][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][N] | InChI=1S/C19H19Cl2N3O/c20-14-9-8-11(10-15(14)21)22-19(25)24-18-12-4-1-2-6-16(12)23-17-7-3-5-13(17)18/h8-10H,1-7H2,(H2,22,23,24,25) | |
2008185692_22_chem | 2008185692_22_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.62667 7.22667 0.00000 0
M V30 2 O 7.36000 6.80000 0.00000 0
M V30 3 C 9.77333 6.56000 0.00000 0
M V30 4 C 6.82667 5.42667 0.00000 0
M V30 5 C 6.82667 4.0... | C=CCOCC(COCC=C)(COCC=C)COC(=O)CCC=O.O | [C][=C][C][O][C][C][Branch1][=Branch1][C][O][C][C][=C][Branch1][=Branch1][C][O][C][C][=C][C][O][C][=Branch1][C][=O][C][C][C][=O].[O] | InChI=1S/C18H28O6.H2O/c1-4-10-21-13-18(14-22-11-5-2,15-23-12-6-3)16-24-17(20)8-7-9-19;/h4-6,9H,1-3,7-8,10-16H2;1H2 | |
2008185936_6_chem | 2008185936_6_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 C 4.35294 6.11765 0.00000 0
M V30 2 C 4.29412 3.76471 0.00000 0
M V30 3 N 5.11765 0.76471 0.00000 0
M V30 4 N 2.94118 0.76471 0.00000 0
M V30 5 C 2.47059 9.29... | O=C1NN=CC1c1ccccc1 | [O][=C][N][N][=C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C9H8N2O/c12-9-8(6-10-11-9)7-4-2-1-3-5-7/h1-6,8H,(H,11,12) | |
2008189554_37_chem | 2008189554_37_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 42 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.69298 3.89474 0.00000 0
M V30 2 O 7.02632 4.18421 0.00000 0
M V30 3 C 8.00877 3.67544 0.00000 0
M V30 4 C 9.06140 3.69298 0.00000 0
M V30 5 C 7.49123 3.6... | N=C(N)NCCCCNC(=O)/C=C/c1ccc2c(c1)C(C(=O)NCCCCNC(=N)N)C(c1ccc(O)cc1)O2 | [N][=C][Branch1][C][N][N][C][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch2] | InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+ | |
2008189621_29_chem | 2008189621_29_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 3.86207 2.05172 0.00000 0
M V30 2 C 3.87931 0.65517 0.00000 0
M V30 3 C 1.37931 0.63793 0.00000 0
M V30 4 C 2.63793 -0.08621 0.00000 0
M V30 5 O 0.01724 1.... | C=CCOC(=O)C1(C)CCC2(C)OC2C1 | [C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][=Branch2] | InChI=1S/C12H18O3/c1-4-7-14-10(13)11(2)5-6-12(3)9(8-11)15-12/h4,9H,1,5-8H2,2-3H3 | |
2008189659_402_chem | 2008189659_402_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 C 2.44118 4.35294 0.00000 0
M V30 2 N 1.11765 4.91176 0.00000 0
M V30 3 C 4.38235 4.35294 0.00000 0
M V30 4 N 3.23529 5.23529 0.00000 0
M V30 5 C 5.52941 4.... | CN(C)CCOc1ccc2nc(N)sc2n1 | [C][N][Branch1][C][C][C][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=N][Ring1][#Branch2] | InChI=1S/C10H14N4OS/c1-14(2)5-6-15-8-4-3-7-9(13-8)16-10(11)12-7/h3-4H,5-6H2,1-2H3,(H2,11,12) | |
2008189659_419_chem | 2008189659_419_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 N 9.25806 1.12903 0.00000 0
M V30 2 C 5.12903 0.70968 0.00000 0
M V30 3 C 4.87097 1.90323 0.00000 0
M V30 4 C 8.41935 0.16129 0.00000 0
M V30 5 S 3.61290 0.... | CN(C)CCSc1cnc(N)s1 | [C][N][Branch1][C][C][C][C][S][C][=C][N][=C][Branch1][C][N][S][Ring1][=Branch1] | InChI=1S/C7H13N3S2/c1-10(2)3-4-11-6-5-9-7(8)12-6/h5H,3-4H2,1-2H3,(H2,8,9) | |
2008189709_10_chem | 2008189709_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.83333 1.77778 0.00000 0
M V30 2 C 5.15556 1.77778 0.00000 0
M V30 3 C 7.11111 0.55556 0.00000 0
M V30 4 C 5.86667 0.57778 0.00000 0
M V30 5 C 9.17778 -0.... | OC1CCC(C2CCC(O)CC2)CC1 | [O][C][C][C][C][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][=N] | InChI=1S/C12H22O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h9-14H,1-8H2 | |
2008189778_9_chem | 2008189778_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.00000 1.06780 0.00000 0
M V30 2 C 2.54237 1.06780 0.00000 0
M V30 3 C 3.54237 1.08475 0.00000 0
M V30 4 C 7.96610 0.94915 0.00000 0
M V30 5 C 8.59322 1.08... | CCC(C)(C)COC(=O)c1ccc(C(=O)OC)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | InChI=1S/C15H20O4/c1-5-15(2,3)10-19-14(17)12-8-6-11(7-9-12)13(16)18-4/h6-9H,5,10H2,1-4H3 | |
2008189871_18_chem | 2008189871_18_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.37931 6.89655 0.00000 0
M V30 2 C 7.51724 5.20690 0.00000 0
M V30 3 C 1.58621 5.24138 0.00000 0
M V30 4 C 0.20690 4.41379 0.00000 0
M V30 5 C 4.68966 5.... | Cc1cccc2c1Oc1ccc3ccccc3c1C2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][=C] | InChI=1S/C18H14O/c1-12-5-4-7-14-11-16-15-8-3-2-6-13(15)9-10-17(16)19-18(12)14/h2-10H,11H2,1H3 | |
2008189923_7_chem | 2008189923_7_chem
CofToSdf06291018372D
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 4.88000 4.84000 0.00000 0
M V30 2 C 4.96000 7.40000 0.00000 0
M V30 3 O 4.84000 10.16000 0.00000 0
M V30 4 C 7.12000 1.20000 0.00000 0
M V30 5 C 7.12000 3.6... | O=Cc1c(Cl)cccc1Cl | [O][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | InChI=1S/C7H4Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-4H | |
2008189923_8_chem | 2008189923_8_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 33 4 0 0
M V30 BEGIN ATOM
M V30 1 C 5.01695 3.28814 0.00000 0
M V30 2 C 5.00000 2.15254 0.00000 0
M V30 3 C 3.13559 5.47458 0.00000 0
M V30 4 C 3.05085 6.67797 0.00000 0
M V30 5 C 6.91525 5.42... | CCc1cc(C(c2cc(CC)c(N)c(CC)c2)c2c(Cl)cccc2Cl)cc(CC)c1N | [C][C][C][=C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][N][C][Branch1][Ring1][C][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][N][N] | InChI=1S/C27H32Cl2N2/c1-5-16-12-20(13-17(6-2)26(16)30)24(25-22(28)10-9-11-23(25)29)21-14-18(7-3)27(31)19(8-4)15-21/h9-15,24H,5-8,30-31H2,1-4H3 | |
2008189924_7_chem | 2008189924_7_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 2 0 0
M V30 BEGIN ATOM
M V30 1 C 4.96000 5.08000 0.00000 0
M V30 2 C 4.92000 2.36000 0.00000 0
M V30 3 C 7.28000 6.32000 0.00000 0
M V30 4 C 7.04000 9.40000 0.00000 0
M V30 5 C 9.56000 2.40... | C#Cc1cccc(CC)c1N | [C][#C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N] | InChI=1S/C10H11N/c1-3-8-6-5-7-9(4-2)10(8)11/h1,5-7H,4,11H2,2H3 | |
2008189925_39_chem | 2008189925_39_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 34 4 0 0
M V30 BEGIN ATOM
M V30 1 C 6.00000 3.87755 0.00000 0
M V30 2 C 6.00000 4.85714 0.00000 0
M V30 3 C 5.02041 3.28571 0.00000 0
M V30 4 C 4.97959 2.14286 0.00000 0
M V30 5 O 4.91837 4.4... | CCc1cc(C(O)(c2cc(CC)c(N)c(CC)c2)c2c(Cl)cccc2Cl)cc(CC)c1N | [C][C][C][=C][C][Branch2][Ring2][#Branch1][C][Branch1][C][O][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][N][C][Branch1][Ring1][C][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][=N][N] | InChI=1S/C27H32Cl2N2O/c1-5-16-12-20(13-17(6-2)25(16)30)27(32,24-22(28)10-9-11-23(24)29)21-14-18(7-3)26(31)19(8-4)15-21/h9-15,32H,5-8,30-31H2,1-4H3 | |
2008189937_12_chem | 2008189937_12_chem
CofToSdf06291018372D
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 10.00000 4.25758 0.00000 0
M V30 2 C 10.00000 3.27273 0.00000 0
M V30 3 C 9.66667 0.95455 0.00000 0
M V30 4 C 9.48485 -0.07576 0.00000 0
M V30 5 C 8.56061 ... | C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1 | [C][=C][C][=N][C][Ring1][Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][P][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][Branch1][R... | InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- | |
2008190079_2_chem | 2008190079_2_chem
CofToSdf06291018372D
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 6.35385 2.47692 0.00000 0
M V30 2 C 10.03077 2.49231 0.00000 0
M V30 3 C 13.73846 2.50769 0.00000 0
M V30 4 O 13.67692 -0.07692 0.00000 0
M V30 5 C 15.29231 2... | CCCC(C)=O | [C][C][C][C][Branch1][C][C][=O] | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 | |
2008195740_13_chem | 2008195740_13_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 28 4 0 0
M V30 BEGIN ATOM
M V30 1 C 4.32000 2.38000 0.00000 0
M V30 2 O 3.24000 3.06000 0.00000 0
M V30 3 C 5.16000 2.88000 0.00000 0
M V30 4 C 7.02000 2.80000 0.00000 0
M V30 5 C 6.10000 2.3... | COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O] | InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- | |
2008195791_4_chem | 2008195791_4_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.83871 0.66129 0.00000 0
M V30 2 C 9.75806 -0.45161 0.00000 0
M V30 3 C 13.56452 4.03226 0.00000 0
M V30 4 C 7.83871 2.90323 0.00000 0
M V30 5 C 15.77419 4... | CC1(C2CCC3OC3(C)C2)CO1 | [C][C][Branch1][#C][C][C][C][C][O][C][Ring1][Ring1][Branch1][C][C][C][Ring1][Branch2][C][O][Ring1][O] | InChI=1S/C10H16O2/c1-9-5-7(10(2)6-11-10)3-4-8(9)12-9/h7-8H,3-6H2,1-2H3 | |
2008195846_2_chem | 2008195846_2_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 25 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.80000 0.16842 0.00000 0
M V30 2 C 7.10526 0.16842 0.00000 0
M V30 3 C 5.53684 -0.92632 0.00000 0
M V30 4 C 4.87368 -0.91579 0.00000 0
M V30 5 C 8.29474 -0... | C=CC(O)CC(C=C)CC1OC1CC/C=C/CCC1OC1/C=C\O | [C][=C][C][Branch1][C][O][C][C][Branch1][Ring1][C][=C][C][C][O][C][Ring1][Ring1][C][C][/C][=C][/C][C][C][O][C][Ring1][Ring1][/C][=C][\O] | InChI=1S/C20H30O4/c1-3-15(13-16(22)4-2)14-20-18(24-20)10-8-6-5-7-9-17-19(23-17)11-12-21/h3-6,11-12,15-22H,1-2,7-10,13-14H2/b6-5+,12-11- | |
2008197395_13_chem | 2008197395_13_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.37879 1.27273 0.00000 0
M V30 2 C 2.95455 2.28788 0.00000 0
M V30 3 C 4.15152 2.28788 0.00000 0
M V30 4 C 4.74242 1.27273 0.00000 0
M V30 5 S 5.72727 1.5... | Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3 | |
2008198391_3_chem | 2008198391_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 6.60870 5.00000 0.00000 0
M V30 2 C 3.86957 5.00000 0.00000 0
M V30 3 F 6.86957 8.08696 0.00000 0
M V30 4 O 2.65217 2.95652 0.00000 0
M V30 5 O 7.08696 2.9565... | O=C1OCC(F)O1 | [O][=C][O][C][C][Branch1][C][F][O][Ring1][=Branch1] | InChI=1S/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2 | |
2008198989_81_chem | 2008198989_81_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 55 60 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.35849 5.45283 0.00000 0
M V30 2 O 6.71698 5.41509 0.00000 0
M V30 3 C 6.86792 3.01887 0.00000 0
M V30 4 C 7.37736 2.30189 0.00000 0
M V30 5 C 6.86792 2.0... | C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2)cc1 | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][=Branch1][P][C][=C][C][=C][Branch2][=Branch1][Branch1][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch2]... | InChI=1S/C48H39NO6/c1-31(2)46(50)53-43-25-13-37(14-26-43)34-7-19-40(20-8-34)49(41-21-9-35(10-22-41)38-15-27-44(28-16-38)54-47(51)32(3)4)42-23-11-36(12-24-42)39-17-29-45(30-18-39)55-48(52)33(5)6/h7-30H,1,3,5H2,2,4,6H3 | |
2008201697_5_chem | 2008201697_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 22 2 0 0
M V30 BEGIN ATOM
M V30 1 C 0.86000 1.05000 0.00000 0
M V30 2 C 1.46000 0.75000 0.00000 0
M V30 3 O 1.95000 1.21000 0.00000 0
M V30 4 C 2.70000 0.72000 0.00000 0
M V30 5 C 3.29000 1.08... | C=C(C)C(=O)OCCCCCCCCCCC(C(=O)O)C(=O)O | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | InChI=1S/C17H28O6/c1-13(2)17(22)23-12-10-8-6-4-3-5-7-9-11-14(15(18)19)16(20)21/h14H,1,3-12H2,2H3,(H,18,19)(H,20,21) | |
2008201714_32_chem | 2008201714_32_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 2 0 0
M V30 BEGIN ATOM
M V30 1 C 4.66667 -0.13725 0.00000 0
M V30 2 C 5.66667 -0.13725 0.00000 0
M V30 3 C 5.62745 1.49020 0.00000 0
M V30 4 C 4.68627 1.49020 0.00000 0
M V30 5 C 4.23529 0... | COCc1ccc(COC)cc1 | [C][O][C][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2] | InChI=1S/C10H14O2/c1-11-7-9-3-5-10(6-4-9)8-12-2/h3-6H,7-8H2,1-2H3 | |
2008201756_10_chem | 2008201756_10_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 28 0 0 0
M V30 BEGIN ATOM
M V30 1 O 11.05747 5.56322 0.00000 0
M V30 2 C 11.63218 4.17241 0.00000 0
M V30 3 N 12.57471 4.03448 0.00000 0
M V30 4 C 10.91954 3.31034 0.00000 0
M V30 5 C 9.73563... | CC1c2[nH]c3cc4ccccc4cc3c2CC2C(=O)N(C)C(=S)N21 | [C][C][C][NH1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=S][N][Ring1][Branch2][Ring2][Ring1][#Branch1] | InChI=1S/C19H17N3OS/c1-10-17-14(9-16-18(23)21(2)19(24)22(10)16)13-7-11-5-3-4-6-12(11)8-15(13)20-17/h3-8,10,16,20H,9H2,1-2H3 | |
2008201756_13_chem | 2008201756_13_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 29 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.18391 1.82759 0.00000 0
M V30 2 C 2.18391 0.64368 0.00000 0
M V30 3 C 4.26437 0.65517 0.00000 0
M V30 4 C 4.27586 1.85057 0.00000 0
M V30 5 C 6.37931 1.8... | CC1c2c(c3cc4ccccc4cc3n2C)CC2C(=O)N(C)C(=S)N21 | [C][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=S][N][Ring1][Branch2][Ring2][Ring1][Branch2] | InChI=1S/C20H19N3OS/c1-11-18-15(10-17-19(24)22(3)20(25)23(11)17)14-8-12-6-4-5-7-13(12)9-16(14)21(18)2/h4-9,11,17H,10H2,1-3H3 | |
2008201798_20_chem | 2008201798_20_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 6.51064 5.48936 0.00000 0
M V30 2 C 7.23404 5.91489 0.00000 0
M V30 3 O 5.57447 6.06383 0.00000 0
M V30 4 C 8.04255 5.48936 0.00000 0
M V30 5 C 8.04255 4.5... | O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1)c1cccnc1NCCCCCO | [O][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][O] | InChI=1S/C26H25F3N6O2/c27-26(28,29)23-16-22(18-6-4-12-30-17-18)34-35(23)20-10-8-19(9-11-20)33-25(37)21-7-5-14-32-24(21)31-13-2-1-3-15-36/h4-12,14,16-17,36H,1-3,13,15H2,(H,31,32)(H,33,37) | |
2008201917_19_chem | 2008201917_19_chem
CofToSdf06291018372D
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 2.37500 3.00000 0.00000 0
M V30 2 P 4.96875 3.00000 0.00000 0
M V30 3 C 7.37500 3.00000 0.00000 0
M V30 4 O 4.87500 5.50000 0.00000 0
M V30 5 C 10.43750 2.43... | 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 | |
2008204934_5_chem | 2008204934_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 52 61 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.04615 9.61538 0.00000 0
M V30 2 C 9.43077 9.23077 0.00000 0
M V30 3 C 10.69231 8.50769 0.00000 0
M V30 4 C 10.03077 8.13846 0.00000 0
M V30 5 C 10.07692 ... | c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccccc23)cc1 | [C][=C][C][=C][Branch2][=Branch1][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch2][Branch1][Branch1][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch... | InChI=1S/C50H34N2/c1-4-16-35(17-5-1)49-42-23-10-12-25-44(42)50(45-26-13-11-24-43(45)49)36-28-30-39(31-29-36)51(37-18-6-2-7-19-37)40-32-33-48-46(34-40)41-22-14-15-27-47(41)52(48)38-20-8-3-9-21-38/h1-34H | |
2008206514_220_chem | 2008206514_220_chem
CofToSdf06291018372D
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 C 2.62264 6.58491 0.00000 0
M V30 2 C 3.86792 7.32075 0.00000 0
M V30 3 C 1.09434 7.00000 0.00000 0
M V30 4 C 0.28302 5.77358 0.00000 0
M V30 5 C 2.64151 5.... | COc1ccc(Cc2nccc3ccsc23)cc1 | [C][O][C][=C][C][=C][Branch1][#C][C][C][=N][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][S] | InChI=1S/C15H13NOS/c1-17-13-4-2-11(3-5-13)10-14-15-12(6-8-16-14)7-9-18-15/h2-9H,10H2,1H3 | |
2008206514_228_chem | 2008206514_228_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 7.62963 9.62963 0.00000 0
M V30 2 C 5.07407 8.11111 0.00000 0
M V30 3 C 10.25926 8.11111 0.00000 0
M V30 4 C 2.14815 8.88889 0.00000 0
M V30 5 C 0.55556 6... | Clc1nccc2ccoc12 | [Cl][C][=N][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1] | InChI=1S/C7H4ClNO/c8-7-6-5(1-3-9-7)2-4-10-6/h1-4H | |
2008206514_254_chem | 2008206514_254_chem
CofToSdf06291018372D
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 C 3.29851 5.74627 0.00000 0
M V30 2 C 2.31343 5.14925 0.00000 0
M V30 3 C 4.34328 5.14925 0.00000 0
M V30 4 N 4.19403 4.11940 0.00000 0
M V30 5 C 2.29851 3.... | CCCCc1ccc(Cc2ncccc2O)cc1 | [C][C][C][C][C][=C][C][=C][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=C] | InChI=1S/C16H19NO/c1-2-3-5-13-7-9-14(10-8-13)12-15-16(18)6-4-11-17-15/h4,6-11,18H,2-3,5,12H2,1H3 | |
2008206514_28_chem | 2008206514_28_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.47826 0.28986 0.00000 0
M V30 2 C 4.49275 1.52174 0.00000 0
M V30 3 C 3.46377 3.24638 0.00000 0
M V30 4 C 2.44928 3.84058 0.00000 0
M V30 5 C 0.46377 5.0... | CCCCc1ccc(C(=O)c2nccc3ccccc23)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | InChI=1S/C20H19NO/c1-2-3-6-15-9-11-17(12-10-15)20(22)19-18-8-5-4-7-16(18)13-14-21-19/h4-5,7-14H,2-3,6H2,1H3 | |
2008207401_7_chem | 2008207401_7_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 6.83333 1.75000 0.00000 0
M V30 2 C 7.91667 -1.58333 0.00000 0
M V30 3 C 9.83333 7.58333 0.00000 0
M V30 4 N 9.33333 4.66667 0.00000 0
M V30 5 C 12.66667 1.91... | C=CN1CCCC1=O | [C][=C][N][C][C][C][C][Ring1][Branch1][=O] | InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 | |
2008208129_1088_chem | 2008208129_1088_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.25758 3.04545 0.00000 0
M V30 2 O 9.54545 3.74242 0.00000 0
M V30 3 C 8.68182 3.21212 0.00000 0
M V30 4 C 8.24242 2.80303 0.00000 0
M V30 5 C 7.15152 2... | O=C(O)Cc1ccc(Cl)c(OCCC2(N3CCOCC3)CCN(c3ncc(-c4ccoc4)cn3)CC2)c1 | [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][O][O][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][O][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][P] | InChI=1S/C27H31ClN4O5/c28-23-2-1-20(16-25(33)34)15-24(23)37-12-6-27(32-9-13-35-14-10-32)4-7-31(8-5-27)26-29-17-22(18-30-26)21-3-11-36-19-21/h1-3,11,15,17-19H,4-10,12-14,16H2,(H,33,34) | |
2008208129_1092_chem | 2008208129_1092_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.75342 1.04110 0.00000 0
M V30 2 C 4.13699 1.04110 0.00000 0
M V30 3 N 5.19178 1.24658 0.00000 0
M V30 4 S 2.72603 1.27397 0.00000 0
M V30 5 C 4.75342 2... | O=C(O)Cc1cccc(OCCC2(N3CCOCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1 | [O][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch2][Ring2][P][O][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring1][=N][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Rin... | InChI=1S/C27H30F3N3O4S/c28-27(29,30)20-4-5-22-23(18-20)38-25(31-22)32-9-6-26(7-10-32,33-11-14-36-15-12-33)8-13-37-21-3-1-2-19(16-21)17-24(34)35/h1-5,16,18H,6-15,17H2,(H,34,35) | |
2008208129_629_chem | 2008208129_629_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 30 1 0 0
M V30 BEGIN ATOM
M V30 1 C 9.69811 2.20755 0.00000 0
M V30 2 C 5.05660 1.67925 0.00000 0
M V30 3 C 5.81132 1.67925 0.00000 0
M V30 4 N 3.26415 1.83019 0.00000 0
M V30 5 C 8.32075 1.... | O=C(O)c1ccccc1OCC1CCN(c2nc3ccc(Cl)cc3s2)CC1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | InChI=1S/C20H19ClN2O3S/c21-14-5-6-16-18(11-14)27-20(22-16)23-9-7-13(8-10-23)12-26-17-4-2-1-3-15(17)19(24)25/h1-6,11,13H,7-10,12H2,(H,24,25) | |
2008208129_808_chem | 2008208129_808_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 2 0 0
M V30 BEGIN ATOM
M V30 1 C 5.40741 0.98148 0.00000 0
M V30 2 C 4.77778 1.00000 0.00000 0
M V30 3 N 3.35185 1.18519 0.00000 0
M V30 4 C 4.50000 1.51852 0.00000 0
M V30 5 C 3.87037 1.... | COc1ccc(CC(=O)O)cc1OCCC1CCN(C2Nc3ccc(Cl)cc3S2)CC1 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][O][C][C][C][C][C][N][Branch1][P][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | InChI=1S/C23H27ClN2O4S/c1-29-19-5-2-16(13-22(27)28)12-20(19)30-11-8-15-6-9-26(10-7-15)23-25-18-4-3-17(24)14-21(18)31-23/h2-5,12,14-15,23,25H,6-11,13H2,1H3,(H,27,28) | |
2008208129_822_chem | 2008208129_822_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 33 37 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.69643 1.60714 0.00000 0
M V30 2 C 8.08929 1.78571 0.00000 0
M V30 3 S 7.41071 2.17857 0.00000 0
M V30 4 C 7.19643 1.60714 0.00000 0
M V30 5 C 6.41071 1.... | Cc1c(SCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)ccc2c(CC(=O)O)csc12 | [C][C][=C][Branch2][Ring1][=C][S][C][C][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][S][C][Ring2][Ring1][S][=Ring1][=Branch2] | InChI=1S/C25H25ClN2O2S3/c1-15-21(5-3-19-17(12-23(29)30)14-32-24(15)19)31-11-8-16-6-9-28(10-7-16)25-27-20-4-2-18(26)13-22(20)33-25/h2-5,13-14,16H,6-12H2,1H3,(H,29,30) | |
2008208129_824_chem | 2008208129_824_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 35 1 0 0
M V30 BEGIN ATOM
M V30 1 C 7.21311 1.65574 0.00000 0
M V30 2 C 8.34426 1.65574 0.00000 0
M V30 3 C 8.73770 1.81967 0.00000 0
M V30 4 C 6.40984 1.18033 0.00000 0
M V30 5 C 7.50820 1.... | Cc1cc(SCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)ccc1C(C)CC(=O)O | [C][C][=C][C][Branch2][Ring1][=C][S][C][C][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch2][C][Branch1][C][C][C][C][=Branch1][C][=O][O] | InChI=1S/C25H29ClN2O2S2/c1-16-13-20(4-5-21(16)17(2)14-24(29)30)31-12-9-18-7-10-28(11-8-18)25-27-22-6-3-19(26)15-23(22)32-25/h3-6,13,15,17-18H,7-12,14H2,1-2H3,(H,29,30) | |
2008208129_958_chem | 2008208129_958_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 43 2 0 0
M V30 BEGIN ATOM
M V30 1 C 4.19231 1.05769 0.00000 0
M V30 2 S 2.78846 1.30769 0.00000 0
M V30 3 N 5.23077 1.23077 0.00000 0
M V30 4 C 4.76923 1.05769 0.00000 0
M V30 5 C 5.40385 0.... | O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1 | [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring2][P][O][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring1][=N][C][C][Ring2][Ring1][=Branch2... | InChI=1S/C28H31ClF3N3O3S/c29-21-14-19(16-25(36)37)15-22(18-21)38-13-8-27(35-9-2-1-3-10-35)6-11-34(12-7-27)26-33-23-5-4-20(28(30,31)32)17-24(23)39-26/h4-5,14-15,17-18H,1-3,6-13,16H2,(H,36,37) | |
2008208139_31_chem | 2008208139_31_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 2.35714 7.07143 0.00000 0
M V30 2 O 7.21429 10.14286 0.00000 0
M V30 3 C 6.71429 7.14286 0.00000 0
M V30 4 C 4.42857 5.78571 0.00000 0
M V30 5 N 8.50000 5.71... | C/C=C1\SC(=S)NC1=O | [C][/C][=C][\S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O] | InChI=1S/C5H5NOS2/c1-2-3-4(7)6-5(8)9-3/h2H,1H3,(H,6,7,8)/b3-2- | |
2008214303_12_chem | 2008214303_12_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.17647 6.56863 0.00000 0
M V30 2 C 8.19608 5.56863 0.00000 0
M V30 3 C 7.82353 6.56863 0.00000 0
M V30 4 C 2.11765 5.58824 0.00000 0
M V30 5 C 1.15686 5.1... | Cc1cc2ccc3ccc(o3)c(=O)c3cc(cc1o2)c1cc3cc2ccc(ccc3cc(C)c(o3)c1=O)o2 | [C][C][C][=C][C][=C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=Ring1][P][O][Ring1][S][C][=C][C][Ring1][=Branch2][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][Ring1][P][=O][O][Ring1][#C] | InChI=1S/C32H20O6/c1-17-11-23-6-5-22-9-10-28(36-22)30(33)26-15-20(16-29(17)37-23)27-14-19(26)13-25-8-4-21(35-25)3-7-24-12-18(2)32(38-24)31(27)34/h3-16H,1-2H3/b6-5-,7-3-,19-13+,20-16+ | |
2008214335_15_chem | 2008214335_15_chem
CofToSdf06291018372D
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 11.06081 0.60135 0.00000 0
M V30 2 C 11.06757 1.75000 0.00000 0
M V30 3 C 4.29730 1.75676 0.00000 0
M V30 4 C 4.28378 0.62162 0.00000 0
M V30 5 C 9.12162 1... | COc1c(Cc2c(C)cc(O)cc2O)c(C)cc(O)c1C(=O)O | [C][O][C][=C][Branch1][P][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O] | InChI=1S/C17H18O6/c1-8-4-10(18)6-13(19)11(8)7-12-9(2)5-14(20)15(17(21)22)16(12)23-3/h4-6,18-20H,7H2,1-3H3,(H,21,22) | |
2008214335_5_chem | 2008214335_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 21 1 0 0
M V30 BEGIN ATOM
M V30 1 C 5.97872 0.57447 0.00000 0
M V30 2 C 5.98582 1.79433 0.00000 0
M V30 3 C 11.06383 0.57447 0.00000 0
M V30 4 C 11.07092 1.79433 0.00000 0
M V30 5 C 9.02128 1.... | COc1cc(O)cc(C)c1Cc1c(C)cc(O)cc1O | [C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O] | InChI=1S/C16H18O4/c1-9-4-11(17)6-15(19)13(9)8-14-10(2)5-12(18)7-16(14)20-3/h4-7,17-19H,8H2,1-3H3 | |
2008214343_68_chem | 2008214343_68_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 15 1 0 0
M V30 BEGIN ATOM
M V30 1 O 1.74257 3.11881 0.00000 0
M V30 2 C 2.93069 3.62376 0.00000 0
M V30 3 C 3.88119 2.99010 0.00000 0
M V30 4 P 5.90099 3.08911 0.00000 0
M V30 5 C 9.19802 3.6... | CCN(C(C)C)P(OCCO)OCCC#N | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][P][Branch1][Branch1][O][C][C][O][O][C][C][C][#N] | InChI=1S/C10H21N2O3P/c1-4-12(10(2)3)16(15-9-7-13)14-8-5-6-11/h10,13H,4-5,7-9H2,1-3H3 | |
2008214349_241_chem | 2008214349_241_chem
CofToSdf06291018372D
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 O 1.50000 8.64286 0.00000 0
M V30 2 C 3.00000 7.64286 0.00000 0
M V30 3 C 4.14286 8.32143 0.00000 0
M V30 4 C 5.39286 7.64286 0.00000 0
M V30 5 N 6.35714 8.... | COc1cc2nc(C)nc(-c3ccc(C(C)C)cc3)c2cc1OC | [C][O][C][=C][C][=N][C][Branch1][C][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | InChI=1S/C20H22N2O2/c1-12(2)14-6-8-15(9-7-14)20-16-10-18(23-4)19(24-5)11-17(16)21-13(3)22-20/h6-12H,1-5H3 |
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