Datasets:
hheiden
/
USPTO_OCSR_benchmark

Dataset card Data Studio Files
xet
Community
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26
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951
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smiles
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12
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selfies
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USRE039991-20080101-C00586
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CCCSC(=O)Oc1c(OC)ccnc1C(=O)N[C@H]1COC(=O)[C@H](Cc2ccccc2)[C@@H](OC(=O)C(C)C)[C@H](C)OC1=O
[C][C][C][S][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][Branch2][=O]
InChI=1S/C30H36N2O10S/c1-6-14-43-30(37)42-25-22(38-5)12-13-31-23(25)26(33)32-21-16-39-28(35)20(15-19-10-8-7-9-11-19)24(18(4)40-29(21)36)41-27(34)17(2)3/h7-13,17-18,20-21,24H,6,14-16H2,1-5H3,(H,32,33)/t18-,20+,21-,24-/m0/s1
USRE039991-20080101-C00587
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COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)N(C)C
[C][O][C][=C][C][=N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@H1][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][Branch2][=O][=C][Ring2][Ring2][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C]
InChI=1S/C29H35N3O10/c1-16(2)26(34)41-23-17(3)40-28(36)20(15-39-27(35)19(23)14-18-10-8-7-9-11-18)31-25(33)22-24(42-29(37)32(4)5)21(38-6)12-13-30-22/h7-13,16-17,19-20,23H,14-15H2,1-6H3,(H,31,33)/t17-,19+,20-,23-/m0/s1
USRE039991-20080101-C00588
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CCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OC(C)=O)COC(=O)[C@@H]1Cc1ccccc1
[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][=O][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI=1S/C29H34N2O10/c1-6-16(2)27(34)41-24-17(3)39-29(36)21(15-38-28(35)20(24)14-19-10-8-7-9-11-19)31-26(33)23-25(40-18(4)32)22(37-5)12-13-30-23/h7-13,16-17,20-21,24H,6,14-15H2,1-5H3,(H,31,33)/t16?,17-,20+,21-,24-/m0/s1
USRE039991-20080101-C00589
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COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1OC(C)=O
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InChI=1S/C29H34N2O10/c1-16(2)13-23(33)41-25-17(3)39-29(36)21(15-38-28(35)20(25)14-19-9-7-6-8-10-19)31-27(34)24-26(40-18(4)32)22(37-5)11-12-30-24/h6-12,16-17,20-21,25H,13-15H2,1-5H3,(H,31,34)/t17-,20+,21-,25-/m0/s1
USRE039991-20080101-C00590
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COCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@H]1COC(=O)[C@H](Cc2ccccc2)[C@@H](OC(=O)C(C)(C)C)[C@H](C)OC1=O
[C][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][=Branch2][=O]
InChI=1S/C31H38N2O11/c1-18-25(44-30(38)31(2,3)4)20(16-19-10-8-7-9-11-19)28(36)41-17-21(29(37)42-18)33-27(35)24-26(22(40-6)12-14-32-24)43-23(34)13-15-39-5/h7-12,14,18,20-21,25H,13,15-17H2,1-6H3,(H,33,35)/t18-,20+,21-,25-/m0/s1
USRE039991-20080101-C00591
0505.cdx ChemDraw09280715402D 45 47 0 0 0 0 0 0 0 0999 V2000 -3.1502 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -1.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 0.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -1.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 0.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 -0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -2.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 0.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 -2.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -2.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 1.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 2.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 13 11 1 6 13 14 1 0 14 15 1 0 16 17 1 0 17 13 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 17 22 2 0 20 23 1 6 18 24 2 0 23 25 1 0 25 26 2 0 25 27 1 0 19 28 1 1 21 29 1 1 27 30 1 0 8 31 1 0 30 32 1 0 30 33 1 0 31 34 1 0 30 35 1 0 28 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 36 41 1 0 3 43 1 0 42 43 1 0 34 44 1 0 44 45 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 36 37 38 39 40 41 M SBL 1 1 37 M SMT 1 Ph M SBV 1 37 -4.5906 3.6580 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 44 M SMT 2 MeO M SBV 2 44 -5.6218 4.5787 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 44 45 M SBL 3 1 46 M SMT 3 OMe M SBV 3 46 -4.7968 4.4277 M END
COCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@H]1COC(=O)[C@H](Cc2ccccc2)[C@@H](OC(=O)CC(C)(C)C)[C@H](C)OC1=O
[C][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][#Branch2][=O]
InChI=1S/C32H40N2O11/c1-19-27(45-25(36)17-32(2,3)4)21(16-20-10-8-7-9-11-20)30(38)42-18-22(31(39)43-19)34-29(37)26-28(23(41-6)12-14-33-26)44-24(35)13-15-40-5/h7-12,14,19,21-22,27H,13,15-18H2,1-6H3,(H,34,37)/t19-,21+,22-,27-/m0/s1
USRE039991-20080101-C00592
0506.cdx ChemDraw09280715402D 44 46 0 0 0 0 0 0 0 0999 V2000 -3.4043 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -1.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 0.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -1.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 0.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -2.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 0.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 1.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -2.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 -2.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 2.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 2.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 13 11 1 6 13 14 1 0 14 15 1 0 16 17 1 0 17 13 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 17 22 2 0 20 23 1 6 18 24 2 0 23 25 1 0 25 26 2 0 25 27 1 0 19 28 1 1 21 29 1 1 8 30 1 0 30 31 1 0 27 32 1 0 3 34 1 0 33 34 1 0 28 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 35 40 1 0 31 41 1 0 41 42 1 0 32 43 1 0 43 44 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 34 M SMT 1 MeO M SBV 1 34 -5.8760 4.5787 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 35 36 37 38 39 40 M SBL 2 1 36 M SMT 2 Ph M SBV 2 36 -4.8447 3.6580 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 41 42 M SBL 3 1 43 M SMT 3 OMe M SBV 3 43 -5.0510 4.4277 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 43 44 M SBL 4 1 45 M SMT 4 OMe M SBV 4 45 -5.0510 3.7133 M END
COCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@H]1COC(=O)[C@H](Cc2ccccc2)[C@@H](OC(=O)CCOC)[C@H](C)OC1=O
[C][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][C][C][O][C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][=Branch2][=O]
InChI=1S/C30H36N2O12/c1-18-26(43-23(33)11-14-38-2)20(16-19-8-6-5-7-9-19)29(36)41-17-21(30(37)42-18)32-28(35)25-27(22(40-4)10-13-31-25)44-24(34)12-15-39-3/h5-10,13,18,20-21,26H,11-12,14-17H2,1-4H3,(H,32,35)/t18-,20+,21-,26-/m0/s1
USRE039991-20080101-C00593
0507.cdx ChemDraw09280715412D 36 38 0 0 0 0 0 0 0 0999 V2000 -3.0938 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -1.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 0.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -2.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -2.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -2.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 0.4401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 -0.3849 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -1.2099 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 13 14 1 0 11 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 2 0 18 21 1 0 21 22 1 0 21 23 2 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 22 1 0 3 30 1 0 29 30 1 0 25 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 14 35 1 0 35 36 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 31 M SMT 1 MeO M SBV 1 31 -5.5654 4.1110 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 31 32 33 34 M SBL 2 1 33 M SMT 2 CF3 M SBV 2 33 -4.5341 3.1902 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 35 36 M SBL 3 1 37 M SMT 3 OMe M SBV 3 37 -4.7404 3.9600 M END
COCCC(=O)Oc1c(OC)ccnc1C(=O)Nc1ccc(C(=O)c2cccc(C(F)(F)F)c2)cc1
[C][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]
InChI=1S/C25H21F3N2O6/c1-34-13-11-20(31)36-23-19(35-2)10-12-29-21(23)24(33)30-18-8-6-15(7-9-18)22(32)16-4-3-5-17(14-16)25(26,27)28/h3-10,12,14H,11,13H2,1-2H3,(H,30,33)
USRE039991-20080101-C00594
0508.cdx ChemDraw09280715422D 35 37 0 0 0 0 0 0 0 0999 V2000 -3.0938 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -1.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 0.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 1.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 2.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -2.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 1.1067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 0.2817 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -0.5433 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 2 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 3 28 1 0 27 28 1 0 20 29 2 0 29 30 1 0 30 31 1 0 23 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 29 M SMT 1 MeO M SBV 1 29 -5.5654 4.7776 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 29 30 31 M SBL 2 1 31 M SMT 2 NOMe M SBV 2 31 -5.5101 2.9914 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 32 33 34 35 M SBL 3 1 34 M SMT 3 CF3 M SBV 3 34 -4.5341 3.8568 M END
CO/N=C(/c1ccc(NC(=O)c2nccc(OC)c2OC(C)=O)cc1)c1cccc(C(F)(F)F)c1
[C][O][/N][=C][Branch2][Ring2][Ring2][/C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI=1S/C24H20F3N3O5/c1-14(31)35-22-19(33-2)11-12-28-21(22)23(32)29-18-9-7-15(8-10-18)20(30-34-3)16-5-4-6-17(13-16)24(25,26)27/h4-13H,1-3H3,(H,29,32)/b30-20-
USRE039991-20080101-C00595
0509.cdx ChemDraw09280715422D 38 40 0 0 0 0 0 0 0 0999 V2000 -3.0938 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -1.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 1.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -2.3975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 0.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 0.7219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 -0.1031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -0.9281 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 2 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 13 27 1 0 20 28 2 0 28 29 1 0 29 30 1 0 27 31 1 0 31 32 1 0 3 34 1 0 33 34 1 0 23 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 28 29 30 M SBL 1 1 30 M SMT 1 NOMe M SBV 1 30 -5.5101 2.6065 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 33 M SMT 2 OMe M SBV 2 33 -4.7404 4.2417 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 33 34 M SBL 3 1 35 M SMT 3 MeO M SBV 3 35 -5.5654 4.3927 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 35 36 37 38 M SBL 4 1 37 M SMT 4 CF3 M SBV 4 37 -4.5341 3.4720 M END
COCCC(=O)Oc1c(OC)ccnc1C(=O)Nc1ccc(/C(=N/OC)c2cccc(C(F)(F)F)c2)cc1
[C][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=Branch1][Ring2][=N][/O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2]
InChI=1S/C26H24F3N3O6/c1-35-14-12-21(33)38-24-20(36-2)11-13-30-23(24)25(34)31-19-9-7-16(8-10-19)22(32-37-3)17-5-4-6-18(15-17)26(27,28)29/h4-11,13,15H,12,14H2,1-3H3,(H,31,34)/b32-22-
USRE039991-20080101-C00597
0511.cdx ChemDraw09280715512D 32 34 0 0 0 0 0 0 0 0999 V2000 -3.0938 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 2 0 3 28 1 0 27 28 1 0 24 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 29 M SMT 1 MeO M SBV 1 29 -5.5654 4.4958 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 29 30 31 32 M SBL 2 1 31 M SMT 2 CF3 M SBV 2 31 -4.5341 3.5751 M END
COc1ccnc(C(=O)Nc2cccc(Sc3ccc(C(F)(F)F)cc3)c2)c1OC(C)=O
[C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring1][P][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O]
InChI=1S/C22H17F3N2O4S/c1-13(28)31-20-18(30-2)10-11-26-19(20)21(29)27-15-4-3-5-17(12-15)32-16-8-6-14(7-9-16)22(23,24)25/h3-12H,1-2H3,(H,27,29)
USRE039991-20080101-C00601
0515.cdx ChemDraw09280715542D 37 39 0 0 0 0 0 0 0 0999 V2000 -2.6260 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 2.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 2.5559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 2.8579 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 1.7309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 2 0 13 20 1 0 21 29 1 0 29 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 21 2 0 18 26 1 0 26 27 1 0 26 28 2 0 27 29 1 0 3 31 1 0 30 31 1 0 20 32 1 0 32 33 1 0 24 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 32 M SMT 1 MeO M SBV 1 32 -5.0976 3.7814 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 34 M SMT 2 OMe M SBV 2 34 -4.2726 3.6304 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 34 35 36 37 M SBL 3 1 36 M SMT 3 CF3 M SBV 3 36 -4.4789 3.5751 M END
COCCC(=O)Oc1c(OC)ccnc1C(=O)Nc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
[C][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1]
InChI=1S/C25H22F3N3O6/c1-35-13-11-20(32)37-22-19(36-2)10-12-29-21(22)24(34)31-18-5-3-4-15(14-18)23(33)30-17-8-6-16(7-9-17)25(26,27)28/h3-10,12,14H,11,13H2,1-2H3,(H,30,33)(H,31,34)
USRE039991-20080101-C00604
0518.cdx ChemDraw09280715562D 34 36 0 0 0 0 0 0 0 0999 V2000 -3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.1105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -1.5395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 2 0 17 20 1 0 20 21 1 0 20 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 3 30 1 0 29 30 1 0 26 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 31 M SMT 1 MeO M SBV 1 31 -6.1841 4.4958 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 31 32 33 34 M SBL 2 1 33 M SMT 2 CF3 M SBV 2 33 -5.1529 3.5751 M END
COc1ccnc(C(=O)Nc2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3)cc2)c1OC(C)=O
[C][O][C][=C][C][=N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N][O][C][Branch1][C][C][=O]
InChI=1S/C23H17F3N2O6/c1-13(29)33-20-18(32-2)11-12-27-19(20)21(30)28-16-7-3-14(4-8-16)22(31)34-17-9-5-15(6-10-17)23(24,25)26/h3-12H,1-2H3,(H,28,30)
USRE039991-20080101-C00605
0519.cdx ChemDraw09280715562D 37 39 0 0 0 0 0 0 0 0999 V2000 -2.6260 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 2.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 2.5559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 2.8579 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 1.7309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 2 0 13 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 23 1 0 20 30 1 0 30 31 1 0 3 33 1 0 32 33 1 0 27 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 32 M SMT 1 OMe M SBV 1 32 -4.2726 3.6304 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 34 M SMT 2 MeO M SBV 2 34 -5.0976 3.7814 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 34 35 36 37 M SBL 3 1 36 M SMT 3 CF3 M SBV 3 36 -4.4789 3.5751 M END
COCCC(=O)Oc1c(OC)ccnc1C(=O)Nc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
[C][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1]
InChI=1S/C25H22F3N3O6/c1-35-13-11-20(32)37-22-19(36-2)10-12-29-21(22)24(34)31-18-5-3-4-17(14-18)30-23(33)15-6-8-16(9-7-15)25(26,27)28/h3-10,12,14H,11,13H2,1-2H3,(H,30,33)(H,31,34)
USRE040000-20080108-C00003
0021.cdx ChemDraw03270714202D 30 33 0 0 0 0 0 0 0 0999 V2000 -5.5371 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 20 1 0 5 9 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SBV 1 32 -5.3424 8.8409 M END
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2]
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
USRE040033-20080122-C00003
0021.mol ChemDraw03300713352D 22 25 0 0 0 0 0 0 0 0999 V2000 0.1360 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 0.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -1.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 -0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -1.5817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 1.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 1 1 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 4 1 0 6 12 1 0 12 13 1 0 13 14 2 0 14 7 1 0 13 15 1 0 1 17 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 16 1 0 19 21 1 0 20 21 1 0 21 22 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 2 23 24 M SMT 1 NCH3 M SBV 1 23 -4.5935 3.4378 M SBV 1 24 -4.2127 2.9499 M END
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
[C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
USRE040033-20080122-C00005
0051.mol ChemDraw03300713372D 23 25 0 0 0 0 0 0 0 0999 V2000 0.1360 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 0.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -1.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 -0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -1.5817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 1.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 1.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 1 1 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 4 1 0 6 12 1 0 12 13 1 0 13 14 2 0 14 7 1 0 13 15 1 0 1 17 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 16 1 0 1 21 2 0 19 22 1 0 20 22 1 0 22 23 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 2 23 24 M SMT 1 NCH3 M SBV 1 23 -4.4749 3.4378 M SBV 1 24 -4.0941 2.9499 M END
Cc1cc(C(=O)N2CCN(C)CC2)c(Nc2ccccc2N)s1
[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][=Branch1]
InChI=1S/C17H22N4OS/c1-12-11-13(17(22)21-9-7-20(2)8-10-21)16(23-12)19-15-6-4-3-5-14(15)18/h3-6,11,19H,7-10,18H2,1-2H3
USRE040033-20080122-C00009
0063.mol Mrv0541 08081201232D 18 19 0 0 0 0 999 V2000 -1.1369 0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -1.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 0.6397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5266 0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 0.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 1.4181 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2922 1.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 5 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 3 0 0 0 0 M CHG 2 14 1 17 -1 M STY 2 1 SUP 2 SUP M SAL 1 3 14 16 17 M SBL 1 1 15 M SMT 1 NO2 M SAL 2 2 15 18 M SBL 2 1 16 M SMT 2 NC M END
Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
[C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][P]
InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3
USRE040033-20080122-C00013
0071.mol ChemDraw03300713442D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8764 0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.6826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -0.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 3 6 1 0 5 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 RO2C M SBV 1 8 -5.9773 2.9801 M END
COC(=O)c1cc(C)sc1N
[C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N]
InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3