product_smiles stringlengths 28 96 | product_name stringlengths 43 43 | product_hashisy stringlengths 18 18 | formula stringlengths 8 22 | product_qed_score float64 0.04 0.92 ⌀ | r1_hashisy stringlengths 18 18 | r1_smiles stringlengths 5 86 | r2_hashisy stringlengths 18 18 | r2_smiles stringlengths 5 87 | rotbonds int64 0 23 | h_donors int64 0 10 | h_acceptors int64 0 17 | pains_filter_match_count int64 0 3 | pains_filter_match_name stringclasses 74
values | weight float64 329 902 | hydrogen_bond_center_count int64 0 17 | transform_id int64 1.03k 7.02k | complexity float64 232 1.06k | ring_system_count int64 0 6 | e_nesssr int64 0 12 | e_nsssr int64 0 10 | product_aroring_count int64 0 5 | product_aliring_count int64 0 12 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](=O)(=O)CCN3CCOCC3" | "37BCE477069CBCE0_95634EBEF661494C_6027_UN" | "37BCE477069CBCE0" | "C15H21N3O6S2" | 0.6813 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "280F581E9E6B5C19" | "O[S](=O)(=O)CCN1CCOCC1" | 6 | 1 | 8 | 0 | "" | 403.4674 | 8 | 6,027 | 721.4611 | 2 | 3 | 3 | 1 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](=O)(=O)C3=CC=C(C=C3)C=C" | "ED1CC40D4844EC5D_DD1A6F36326BD45C_6027_UN" | "ED1CC40D4844EC5D" | "C17H16N2O5S2" | 0.8356 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "607679965A61C109" | "O[S](=O)(=O)C1=CC=C(C=C1)C=C" | 5 | 1 | 6 | 0 | "" | 392.4438 | 6 | 6,027 | 757.9554 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C(O)C3=CC=CC=C3)(=O)=O" | "56DF1932E324D98C_8BEA24112DBC5486_6027_UN" | "56DF1932E324D98C" | "C16H16N2O6S2" | 0.7585 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "368632B145B641D3" | "OC(C1=CC=CC=C1)[S](=O)(=O)O" | 5 | 2 | 7 | 0 | "" | 396.4322 | 7 | 6,027 | 733.6821 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C[N]3C(C)C)(=O)=O" | "4C7C7C9BC5E5163A_CFDF449593ACC353_6028_UN" | "4C7C7C9BC5E5163A" | "C14H17N5O5S2" | 0.8145 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "72B35235FBA6D606" | "CC(C)[N]1C=NN=C1S" | 5 | 1 | 8 | 0 | "" | 399.4388 | 8 | 6,028 | 757.5774 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C[N]3CC=C)(=O)=O" | "99D14B7EF3421B26_8D853358659A964A_6028_UN" | "99D14B7EF3421B26" | "C14H15N5O5S2" | 0.7145 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "30E925F80D90831F" | "SC1=NN=C[N]1CC=C" | 6 | 1 | 8 | 0 | "" | 397.423 | 8 | 6,028 | 772.5297 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(C(C)C)[NH]3)(=O)=O" | "168EB5997A151C97_1BA30541B75FD354_6028_UN" | "168EB5997A151C97" | "C14H17N5O5S2" | 0.7752 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "A6CF13E1DF55C601" | "CC(C)C1=NN=C(S)[NH]1" | 5 | 2 | 8 | 0 | "" | 399.4388 | 9 | 6,028 | 757.5774 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=N[NH]C(=N3)C4CC4)(=O)=O" | "507B726C29FDCCA7_8B32EC91C2F2B595_6028_UN" | "507B726C29FDCCA7" | "C14H15N5O5S2" | 0.7324 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "365EFA31AAF8A0C0" | "SC1=N[NH]C(=N1)C2CC2" | 5 | 2 | 8 | 0 | "" | 397.423 | 9 | 6,028 | 785.5256 | 3 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC=C[N]3C(C)C)(=O)=O" | "D9CCE802C59D0851_9D8670C3AFB7687F_6028_UN" | "D9CCE802C59D0851" | "C15H18N4O5S2" | 0.7801 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "20EA6663C7BD7D2A" | "CC(C)[N]1C=CN=C1S" | 5 | 1 | 7 | 0 | "" | 398.451 | 7 | 6,028 | 755.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C[N]3C4CC4)(=O)=O" | "E5D140F952DC3873_D6D0E139AC171308_6028_UN" | "E5D140F952DC3873" | "C14H15N5O5S2" | 0.8088 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "6BBCF799C41D065D" | "SC1=NN=C[N]1C2CC2" | 5 | 1 | 8 | 0 | "" | 397.423 | 8 | 6,028 | 785.5256 | 3 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(C=C3)Cl)Cl)(=O)=O" | "F11C77B0500D1AB3_EBE9932DA3E7EA9F_6028_UN" | "F11C77B0500D1AB3" | "C15H12Cl2N2O5S2" | 0.7924 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "5685858DCBEDFFCA" | "SC1=CC(=C(C=C1)Cl)Cl" | 4 | 1 | 6 | 0 | "" | 435.2962 | 6 | 6,028 | 761.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC=C[N]3CCC)(=O)=O" | "767FFD15C5EC1013_1CCF2E5030223B64_6028_UN" | "767FFD15C5EC1013" | "C15H18N4O5S2" | 0.7492 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "A1A338F058282E31" | "CCC[N]1C=CN=C1S" | 6 | 1 | 7 | 0 | "" | 398.451 | 7 | 6,028 | 742.9789 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(C(C)C)O3)(=O)=O" | "E24C3EF2970D7564_628C77EF0BF8F4A0_6028_UN" | "E24C3EF2970D7564" | "C14H16N4O6S2" | 0.7993 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "DFE0614F63F2E1F5" | "CC(C)C1=NN=C(S)O1" | 5 | 1 | 9 | 0 | "" | 400.4236 | 9 | 6,028 | 757.287 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=NC(=N3)C)C)(=O)=O" | "DE48C38E2789BDD0_DB43D666633575C9_6028_UN" | "DE48C38E2789BDD0" | "C15H16N4O5S2" | 0.7648 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "662FC0C60B3F609C" | "CC1=NC(=NC(=C1)S)C" | 4 | 1 | 8 | 0 | "" | 396.4352 | 8 | 6,028 | 757.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=N[N]3CC=C)(=O)=O" | "F3392CBC1DD0B88D_F8D509298EEA0EF0_6028_UN" | "F3392CBC1DD0B88D" | "C13H14N6O5S2" | 0.6188 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "45B91F89E6E01BA5" | "SC1=NN=N[N]1CC=C" | 6 | 1 | 9 | 0 | "" | 398.4108 | 9 | 6,028 | 773.8268 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(OCC)S3)(=O)=O" | "3223C93D571E6E43_59AD14AF32B96AC1_6028_UN" | "3223C93D571E6E43" | "C13H14N4O6S3" | 0.6793 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "E4C1020F5AB37F94" | "CCOC1=NN=C(S)S1" | 6 | 1 | 10 | 0 | "" | 418.4568 | 10 | 6,028 | 746.8215 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(CC)[N]3C)(=O)=O" | "534D02F67A6B63FE_F1BE24AA13EC6C23_6028_UN" | "534D02F67A6B63FE" | "C14H17N5O5S2" | 0.8044 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "4CD2320A7BE67976" | "CCC1=NN=C(S)[N]1C" | 5 | 1 | 8 | 0 | "" | 399.4388 | 8 | 6,028 | 759.5774 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(S3)C4CC4)(=O)=O" | "3155411D08738FE6_FD447C550CA06F0F_6028_UN" | "3155411D08738FE6" | "C14H14N4O5S3" | 0.6995 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "40286AF564AA7A5A" | "SC1=NN=C(S1)C2CC2" | 5 | 1 | 9 | 0 | "" | 414.4684 | 9 | 6,028 | 786.3803 | 3 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=CC=C3)C#N)(=O)=O" | "CCE302AD903F9552_884896A3B1141415_6028_UN" | "CCE302AD903F9552" | "C16H13N3O5S2" | 0.8304 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "35248003D91E0140" | "SC1=CC(=CC=C1)C#N" | 4 | 1 | 7 | 0 | "" | 391.4158 | 7 | 6,028 | 818.1721 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(COC)[NH]3)(=O)=O" | "72E07AF66FD9491E_CD6D2DEC42C21DEF_6028_UN" | "72E07AF66FD9491E" | "C13H15N5O6S2" | 0.7062 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "70013B4C2AC808BA" | "COCC1=NN=C(S)[NH]1" | 6 | 2 | 9 | 0 | "" | 401.4114 | 10 | 6,028 | 745.9668 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(CCC)O3)(=O)=O" | "FDB82255058B3CA3_46F99E708F4626B4_6028_UN" | "FDB82255058B3CA3" | "C14H16N4O6S2" | 0.7799 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "FB9588D0E74C33E1" | "CCCC1=NN=C(S)O1" | 6 | 1 | 9 | 0 | "" | 400.4236 | 9 | 6,028 | 744.3791 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C([N]3CC)C)(=O)=O" | "73ADD886BD3AA10D_4C644FD905BC70BE_6028_UN" | "73ADD886BD3AA10D" | "C14H17N5O5S2" | 0.8091 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "F10859796DB665EB" | "CC[N]1C(=NN=C1S)C" | 5 | 1 | 8 | 0 | "" | 399.4388 | 8 | 6,028 | 759.5774 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=N[N]3C4CC4)(=O)=O" | "C35A65DB7AA55AD8_86FCD0CCE3D09787_6028_UN" | "C35A65DB7AA55AD8" | "C13H14N6O5S2" | 0.6985 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "3B90C66C8BDA82D2" | "SC1=NN=N[N]1C2CC2" | 5 | 1 | 9 | 0 | "" | 398.4108 | 9 | 6,028 | 786.8227 | 3 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC(=C3)F)F)(=O)=O" | "791035A4D876C94A_F919CEFBF2A9E85D_6028_UN" | "791035A4D876C94A" | "C15H12F2N2O5S2" | 0.8308 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "4475D85B9AA3FD08" | "FC1=CC(=C(C=C1)F)S" | 4 | 1 | 8 | 0 | "" | 402.387 | 8 | 6,028 | 761.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC=C3Cl)Cl)(=O)=O" | "3D742AA87422D164_1A40FD592F95B227_6028_UN" | "3D742AA87422D164" | "C15H12Cl2N2O5S2" | 0.7924 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "A72CEBF9479FA772" | "SC1=C(C=CC=C1Cl)Cl" | 4 | 1 | 6 | 0 | "" | 435.2962 | 6 | 6,028 | 751.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC=C3Cl)Br)(=O)=O" | "953B989E3B13CF92_7E93A6DEC6AE271C_6028_UN" | "953B989E3B13CF92" | "C15H12BrClN2O5S2" | 0.7247 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "C3FFB07EAEA43249" | "SC1=C(C=CC=C1Cl)Br" | 4 | 1 | 6 | 0 | "" | 479.7472 | 6 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC(=NO3)C(C)C)(=O)=O" | "DCBDE10840DF931E_DC3AE99B6322EA45_6028_UN" | "DCBDE10840DF931E" | "C14H16N4O6S2" | 0.77 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "6156FF3B0B28FF10" | "CC(C)C1=NOC(=N1)S" | 5 | 1 | 9 | 0 | "" | 400.4236 | 9 | 6,028 | 757.287 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(F)C=CC(=C3)Cl)(=O)=O" | "54F71CB81F30A5F4_BD53F16AD076B70A_6028_UN" | "54F71CB81F30A5F4" | "C15H12ClFN2O5S2" | 0.8136 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "003FE7CAB87CA25F" | "FC1=C(C=C(C=C1)Cl)S" | 4 | 1 | 7 | 0 | "" | 418.8416 | 7 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C4=NC3=C(CCC3)[NH]4)(=O)=O" | "EB0B3ACB27BBC3D5_C707C18C7348CD69_6028_UN" | "EB0B3ACB27BBC3D5" | "C15H16N4O5S2" | 0.7435 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "7A6BD72C1B42D83C" | "SC2=NC1=C(CCC1)[NH]2" | 4 | 2 | 7 | 0 | "" | 396.4352 | 8 | 6,028 | 787.8348 | 2 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(C=C3)Br)Cl)(=O)=O" | "C5F17C12864CB405_B48FC92468D8BFB2_6028_UN" | "C5F17C12864CB405" | "C15H12BrClN2O5S2" | 0.7247 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "09E3DF8400D2AAE7" | "SC1=CC(=C(C=C1)Br)Cl" | 4 | 1 | 6 | 0 | "" | 479.7472 | 6 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=N[N]3C(C)C)(=O)=O" | "CC85E653A420C43F_5570C45E2FAC1FB7_6028_UN" | "CC85E653A420C43F" | "C13H16N6O5S2" | 0.7139 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "E81CD2FE47A60AE2" | "CC(C)[N]1N=NN=C1S" | 5 | 1 | 9 | 0 | "" | 400.4266 | 9 | 6,028 | 758.8746 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC(=CC(=C3)C)C)(=O)=O" | "CD4BF50BD5FD3910_27CE389133A03146_6028_UN" | "CD4BF50BD5FD3910" | "C16H17N3O5S2" | 0.8203 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "9AA22E315BAA2413" | "CC1=CC(=NC(=C1)C)S" | 4 | 1 | 7 | 0 | "" | 395.4474 | 7 | 6,028 | 755.7352 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(N=CC=C3)C#N)(=O)=O" | "E744B2AC95D259C3_33E39C40B6DBA6D0_6028_UN" | "E744B2AC95D259C3" | "C15H12N4O5S2" | 0.7772 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "8E8F8AE0DED1B385" | "SC1=C(N=CC=C1)C#N" | 4 | 1 | 8 | 0 | "" | 392.4036 | 8 | 6,028 | 820.3236 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(N(C)C)S3)(=O)=O" | "32BA1E59AF8329D7_B01296B397769D24_6028_UN" | "32BA1E59AF8329D7" | "C13H15N5O5S3" | 0.7005 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "0D7E8013FF7C8871" | "CN(C)C1=NN=C(S)S1" | 5 | 1 | 10 | 0 | "" | 417.472 | 10 | 6,028 | 760.0198 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC=CC(=C3)C#N)(=O)=O" | "747D439133FB6ADA_17E7B49CE1E8424B_6028_UN" | "747D439133FB6ADA" | "C15H12N4O5S2" | 0.7772 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "AA8BA23C89E2571E" | "SC1=NC=CC(=C1)C#N" | 4 | 1 | 8 | 0 | "" | 392.4036 | 8 | 6,028 | 820.3236 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC=C(C=C3)C#N)(=O)=O" | "09F415C7203BF4F0_CCD542FE4C1D86D2_6028_UN" | "09F415C7203BF4F0" | "C16H13N3O5S2" | 0.8304 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "71B9545E24179387" | "SC1=CC=C(C=C1)C#N" | 4 | 1 | 7 | 0 | "" | 391.4158 | 7 | 6,028 | 810.1721 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC=C[N]3C4CC4)(=O)=O" | "0AD61178F473EEEC_926B154BFA90F9C1_6028_UN" | "0AD61178F473EEEC" | "C15H16N4O5S2" | 0.7669 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "2F0703EB929AEC94" | "SC1=NC=C[N]1C2CC2" | 5 | 1 | 7 | 0 | "" | 396.4352 | 7 | 6,028 | 783.8348 | 3 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC(=C(S3)C)CC)(=O)=O" | "F7A59419A078C6D2_DFD8E8AC772FA588_6028_UN" | "F7A59419A078C6D2" | "C15H17N3O5S3" | 0.679 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "62B4FE0C1F25B0DD" | "CCC1=C(SC(=N1)S)C" | 5 | 1 | 8 | 0 | "" | 415.4964 | 8 | 6,028 | 758.3769 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(C=C3)Cl)F)(=O)=O" | "FF7E566BED8E2CEE_64695F0FBBAAEBAC_6028_UN" | "FF7E566BED8E2CEE" | "C15H12ClFN2O5S2" | 0.8136 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "D90549AFD3A0FEF9" | "FC1=C(C=CC(=C1)S)Cl" | 4 | 1 | 7 | 0 | "" | 418.8416 | 7 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=NC=C3)C#N)(=O)=O" | "33AA808BC9680A5A_0D33E7F4FD10AA3E_6028_UN" | "33AA808BC9680A5A" | "C15H12N4O5S2" | 0.7724 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "B05FF154951ABF6B" | "SC1=C(C=NC=C1)C#N" | 4 | 1 | 8 | 0 | "" | 392.4036 | 8 | 6,028 | 820.3236 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC(=C[NH]3)C(C)C)(=O)=O" | "6DCF62136AF7EADB_FB6DF26659E631F5_6028_UN" | "6DCF62136AF7EADB" | "C15H18N4O5S2" | 0.7482 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "4601E4C631EC24A0" | "CC(C)C1=C[NH]C(=N1)S" | 5 | 2 | 7 | 0 | "" | 398.451 | 8 | 6,028 | 755.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=NC(=C3)Cl)Cl)(=O)=O" | "10443FE0D3A22002_5026B636AC7062DD_6028_UN" | "10443FE0D3A22002" | "C14H11Cl2N3O5S2" | 0.7083 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "ED4AA096C47A7788" | "SC1=CC(=NC(=C1)Cl)Cl" | 4 | 1 | 7 | 0 | "" | 436.284 | 7 | 6,028 | 754.4322 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=C(F)C=C3)F)(=O)=O" | "3EA9CF18FEDCDC47_F025BA4A834F0561_6028_UN" | "3EA9CF18FEDCDC47" | "C15H12F2N2O5S2" | 0.8308 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "4D49ACEAEB451034" | "FC1=CC(=C(C=C1)S)F" | 4 | 1 | 8 | 0 | "" | 402.387 | 8 | 6,028 | 761.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(F)C=C3)Cl)(=O)=O" | "0B959EDE1732876E_31E63D80853E80AC_6028_UN" | "0B959EDE1732876E" | "C15H12ClFN2O5S2" | 0.8136 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "8C8A2B20ED3495F9" | "FC1=C(C=C(C=C1)S)Cl" | 4 | 1 | 7 | 0 | "" | 418.8416 | 7 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(F)C=C3)F)(=O)=O" | "366CCCAB7E6BB386_B461658A9ED7882A_6028_UN" | "366CCCAB7E6BB386" | "C15H12F2N2O5S2" | 0.8308 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "090D732AF6DD9D7F" | "FC1=C(C=C(C=C1)S)F" | 4 | 1 | 8 | 0 | "" | 402.387 | 8 | 6,028 | 761.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(C=C3)Cl)Br)(=O)=O" | "E661F0A652FAE9AF_ACFADF733C0F9F89_6028_UN" | "E661F0A652FAE9AF" | "C15H12BrClN2O5S2" | 0.7247 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "1196C9D354058ADC" | "SC1=CC(=C(C=C1)Cl)Br" | 4 | 1 | 6 | 0 | "" | 479.7472 | 6 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=C(F)C=C3)Br)(=O)=O" | "6728CD973F2D8170_DFED40521A6ED789_6028_UN" | "6728CD973F2D8170" | "C15H12BrFN2O5S2" | 0.7465 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "628156F27264C2DC" | "FC1=CC(=C(C=C1)S)Br" | 4 | 1 | 7 | 0 | "" | 463.2926 | 7 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(F)C=CC=C3Cl)(=O)=O" | "E7D96820C450AC97_78E0F57081165C8E_6028_UN" | "E7D96820C450AC97" | "C15H12ClFN2O5S2" | 0.8136 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "C58CE3D0E91C49DB" | "FC1=C(C(=CC=C1)Cl)S" | 4 | 1 | 7 | 0 | "" | 418.8416 | 7 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C)C=CC(=C3)F)(=O)=O" | "6AA449CA942110D0_65FE201566F34F94_6028_UN" | "6AA449CA942110D0" | "C16H15FN2O5S2" | 0.8378 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "D89236B50EF95AC1" | "CC1=C(C=C(C=C1)F)S" | 4 | 1 | 7 | 0 | "" | 398.4233 | 7 | 6,028 | 758.4901 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(F)C=C(C=C3)Cl)(=O)=O" | "B19963977A666E4E_3F867A411CAAF376_6028_UN" | "B19963977A666E4E" | "C15H12ClFN2O5S2" | 0.8136 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "82EA6CE174A0E623" | "FC1=C(C=CC(=C1)Cl)S" | 4 | 1 | 7 | 0 | "" | 418.8416 | 7 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC(=C3)Cl)Br)(=O)=O" | "6EBC3506BB91B157_A021A3C9CBFDE9A2_6028_UN" | "6EBC3506BB91B157" | "C15H12BrClN2O5S2" | 0.7247 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "1D4DB569A3F7FCF7" | "SC1=C(C=CC(=C1)Cl)Br" | 4 | 1 | 6 | 0 | "" | 479.7472 | 6 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=CC(=C3)Cl)Br)(=O)=O" | "9C40B2B3A356975E_C24004C4F187BF27_6028_UN" | "9C40B2B3A356975E" | "C15H12BrClN2O5S2" | 0.7247 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "7F2C1264998DAA72" | "SC1=CC(=CC(=C1)Cl)Br" | 4 | 1 | 6 | 0 | "" | 479.7472 | 6 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C4[NH]C=N[N]34)(=O)=O" | "1A4A8F1F604854AE_000B0FFFD3135CA8_6028_UN" | "1A4A8F1F604854AE" | "C12H11N7O5S2" | 0.7813 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "BD67195FBB1949FD" | "SC1=NN=C2[NH]C=N[N]12" | 4 | 2 | 9 | 0 | "" | 397.3828 | 10 | 6,028 | 791.7672 | 2 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C)C=C(C=C3)Br)(=O)=O" | "05CA97AE769DE287_599282D220EC7CD8_6028_UN" | "05CA97AE769DE287" | "C16H15BrN2O5S2" | 0.7532 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "E4FE947248E6698D" | "CC1=C(C=CC(=C1)Br)S" | 4 | 1 | 6 | 0 | "" | 459.3289 | 6 | 6,028 | 758.4901 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(O3)C4CC4)(=O)=O" | "679AFC0AABC5B883_BEC4A79D9FC56B68_6028_UN" | "679AFC0AABC5B883" | "C14H14N4O6S2" | 0.7899 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "03A8B13DF7CF7E3D" | "SC1=NN=C(O1)C2CC2" | 5 | 1 | 9 | 0 | "" | 398.4078 | 9 | 6,028 | 785.2351 | 3 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(CCC)[NH]3)(=O)=O" | "7DBDCE09587981BD_0395EACF0B39A707_6028_UN" | "7DBDCE09587981BD" | "C14H17N5O5S2" | 0.7557 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "BEF9FC6F6333B252" | "CCCC1=NN=C(S)[NH]1" | 6 | 2 | 8 | 0 | "" | 399.4388 | 9 | 6,028 | 744.6696 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC(=CS3)C(C)C)(=O)=O" | "8A265C42EF614AB7_6A3602CFD4621C5C_6028_UN" | "8A265C42EF614AB7" | "C15H17N3O5S3" | 0.6965 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "D75A146FBC680909" | "CC(C)C1=CSC(=N1)S" | 5 | 1 | 8 | 0 | "" | 415.4964 | 8 | 6,028 | 756.3769 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C[N]3CCC)(=O)=O" | "80CEB90795009AA5_9885202651E739C9_6028_UN" | "80CEB90795009AA5" | "C14H17N5O5S2" | 0.7845 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "25E9368639ED2C9C" | "CCC[N]1C=NN=C1S" | 6 | 1 | 8 | 0 | "" | 399.4388 | 8 | 6,028 | 744.6696 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(COC)S3)(=O)=O" | "C6D7D63E7A03EE07_769C87ED9518BDB6_6028_UN" | "C6D7D63E7A03EE07" | "C13H14N4O6S3" | 0.6423 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "CBF0914DFD12A8E3" | "COCC1=NN=C(S)S1" | 6 | 1 | 10 | 0 | "" | 418.4568 | 10 | 6,028 | 746.8215 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C(=NC=C3)Cl)Cl)(=O)=O" | "1F677B9EF17EE263_4340F4AFD4F7BF77_6028_UN" | "1F677B9EF17EE263" | "C14H11Cl2N3O5S2" | 0.7064 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "FE2CE20FBCFDAA22" | "SC1=C(C(=NC=C1)Cl)Cl" | 4 | 1 | 7 | 0 | "" | 436.284 | 7 | 6,028 | 764.4322 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC(=C(C)N=N3)C)(=O)=O" | "185AAA59C368872D_1EFF5DC89D31F9BB_6028_UN" | "185AAA59C368872D" | "C14H15N5O5S2" | 0.7446 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "A3934B68F53BECEE" | "CC1=C(N=C(N=N1)S)C" | 4 | 1 | 9 | 0 | "" | 397.423 | 9 | 6,028 | 759.5774 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC(=C3)Cl)I)(=O)=O" | "CAB82E60D4BFBA98_D6F2E9904B773920_6028_UN" | "CAB82E60D4BFBA98" | "C15H12ClIN2O5S2" | 0.6023 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "6B9EFF30237D2C75" | "SC1=C(C=CC(=C1)Cl)I" | 4 | 1 | 6 | 0 | "" | 526.7477 | 6 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=C(C=C3)I)Cl)(=O)=O" | "C796F4C400980F39_12C99E1536C45554_6028_UN" | "C796F4C400980F39" | "C15H12ClIN2O5S2" | 0.6023 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "AFA588B55ECE4001" | "SC1=C(C=C(C=C1)I)Cl" | 4 | 1 | 6 | 0 | "" | 526.7477 | 6 | 6,028 | 763.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC=C(C=C3)C#N)(=O)=O" | "F0B0EA21BA0B9028_AF13B9395D7CD817_6028_UN" | "F0B0EA21BA0B9028" | "C15H12N4O5S2" | 0.7772 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "127FAF993576CD42" | "SC1=NC=C(C=C1)C#N" | 4 | 1 | 8 | 0 | "" | 392.4036 | 8 | 6,028 | 820.3236 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC=C4CCC[N]34)(=O)=O" | "2A9861F756D0EEC4_2AF0717A0383DB0E_6028_UN" | "2A9861F756D0EEC4" | "C15H16N4O5S2" | 0.7671 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "979C67DA6B89CE5B" | "SC1=NC=C2CCC[N]12" | 4 | 1 | 7 | 0 | "" | 396.4352 | 7 | 6,028 | 787.8348 | 2 | 4 | 4 | 2 | 2 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(N=N3)C)C)(=O)=O" | "E78A419BD5E7B0A5_C223B0B11436F130_6028_UN" | "E78A419BD5E7B0A5" | "C15H16N4O5S2" | 0.7714 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "7F4FA6117C3CE465" | "CC1=C(N=NC(=C1)S)C" | 4 | 1 | 8 | 0 | "" | 396.4352 | 8 | 6,028 | 757.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC=C3)C#N)(=O)=O" | "BC77B3246451A536_1E8AE38893CF9357_6028_UN" | "BC77B3246451A536" | "C16H13N3O5S2" | 0.8304 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "A3E6F528FBC58602" | "SC1=C(C=CC=C1)C#N" | 4 | 1 | 7 | 0 | "" | 391.4158 | 7 | 6,028 | 818.1721 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC(=C3)Cl)Cl)(=O)=O" | "CD7BFDB7B7C0B4A4_09447702B6D14F09_6028_UN" | "CD7BFDB7B7C0B4A4" | "C15H12Cl2N2O5S2" | 0.7924 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "B42861A2DEDB5A5C" | "SC1=C(C=CC(=C1)Cl)Cl" | 4 | 1 | 6 | 0 | "" | 435.2962 | 6 | 6,028 | 761.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(F)C=CC=C3F)(=O)=O" | "57D8B7079B13F726_6FAFC43FA5E0621B_6028_UN" | "57D8B7079B13F726" | "C15H12F2N2O5S2" | 0.8308 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "D2C3D29FCDEA774E" | "FC1=C(C(=CC=C1)F)S" | 4 | 1 | 8 | 0 | "" | 402.387 | 8 | 6,028 | 751.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=C(C=C3)Cl)Cl)(=O)=O" | "E45CF16F981FC72E_02D0AFA9FE16651B_6028_UN" | "E45CF16F981FC72E" | "C15H12Cl2N2O5S2" | 0.7924 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "BFBCB909961C704E" | "SC1=C(C=C(C=C1)Cl)Cl" | 4 | 1 | 6 | 0 | "" | 435.2962 | 6 | 6,028 | 761.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC=C(C(C)=O)S3)(=O)=O" | "867E757C8DD91AE7_E1B47492A04957C0_6029_UN" | "867E757C8DD91AE7" | "C15H14N2O6S3" | 0.6637 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "5CD86232C8434295" | "CC(=O)C1=CC=C(Br)S1" | 5 | 1 | 8 | 0 | "" | 414.4654 | 8 | 6,029 | 798.2188 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(C=C3)O)C)(=O)=O" | "F27ECA069276934D_24F087317D6C92F9_6029_UN" | "F27ECA069276934D" | "C16H16N2O6S2" | 0.7969 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "999C9191156687AC" | "CC1=C(C=CC(=C1)Br)O" | 4 | 2 | 7 | 0 | "" | 396.4322 | 7 | 6,029 | 754.5899 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC=C(C(O)=O)S3)(=O)=O" | "C1D46182C481A8F5_CDA39EE4179A894E_6029_UN" | "C1D46182C481A8F5" | "C14H12N2O7S3" | 0.6274 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "70CF88447F909C1B" | "OC(=O)C1=CC=C(Br)S1" | 5 | 2 | 9 | 0 | "" | 416.438 | 9 | 6,029 | 799.3775 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC=C(C(C)=O)O3)(=O)=O" | "619191363208BF0B_210969001D0040D2_6029_UN" | "619191363208BF0B" | "C15H14N2O7S2" | 0.7518 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "9C657FA0750A5587" | "CC(=O)C1=CC=C(Br)O1" | 5 | 1 | 8 | 0 | "" | 398.4048 | 8 | 6,029 | 796.832 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=CS3)C(O)=O)(=O)=O" | "439C304B4905AEBF_FD79DD78A9FC1F65_6029_UN" | "439C304B4905AEBF" | "C14H12N2O7S3" | 0.6422 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "4015CBD8C1F60A30" | "OC(=O)C1=CSC(=C1)Br" | 5 | 2 | 9 | 0 | "" | 416.438 | 9 | 6,029 | 799.3775 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC=C(N=C=O)S3)(=O)=O" | "3B56985F0295D98C_1BA0E77283C8B835_6029_UN" | "3B56985F0295D98C" | "C14H11N3O6S3" | 0.3621 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "A6CCF1D2EBC2AD60" | "BrC1=CC=C(N=C=O)S1" | 5 | 1 | 9 | 0 | "" | 413.4374 | 9 | 6,029 | 824.969 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C([N](=O)=O)SC=C3)(=O)=O" | "C2CC325ABED01D46_419C500051A345EC_6029_UN" | "C2CC325ABED01D46" | "C13H11N3O7S3" | 0.7075 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "FCF046A039A950B9" | "O=[N](=O)C1=C(C=CS1)Br" | 4 | 1 | 9 | 0 | "" | 417.4258 | 9 | 6,029 | 842.8843 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C[NH]N=C3[N](=O)=O)(=O)=O" | "EA4EE4DC217AAB49_BDD7242469463F1E_6029_UN" | "EA4EE4DC217AAB49" | "C12H11N5O7S2" | 0.7549 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "00BB3284014C2A4B" | "O=[N](=O)C1=N[NH]C=C1Br" | 4 | 2 | 9 | 0 | "" | 401.3682 | 10 | 6,029 | 843.8706 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC=N3)C#N)(=O)=O" | "357650E732BE8B15_54885C0637C435E4_6029_UN" | "357650E732BE8B15" | "C15H12N4O5S2" | 0.7772 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "E9E44AA65FCE20B1" | "BrC1=C(C=CC=N1)C#N" | 4 | 1 | 8 | 0 | "" | 392.4036 | 8 | 6,029 | 820.3236 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C[N](N=C3)CC=C)(=O)=O" | "6B734D02CFEAADA0_846F082D77C0E6B1_6029_UN" | "6B734D02CFEAADA0" | "C15H16N4O5S2" | 0.6887 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "39031E8D1FCAF3E4" | "BrC1=C[N](N=C1)CC=C" | 6 | 1 | 7 | 0 | "" | 396.4352 | 7 | 6,029 | 770.8389 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C([N](=O)=O)[NH]C=N3)(=O)=O" | "C300F152166A7500_F5839E4636519FDF_6029_UN" | "C300F152166A7500" | "C12H11N5O7S2" | 0.726 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "48EF88E65E5B8A8A" | "O=[N](=O)C1=C(N=C[NH]1)Br" | 4 | 2 | 9 | 0 | "" | 401.3682 | 10 | 6,029 | 843.8706 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NC=C(OC)C=C3)(=O)=O" | "FDDD1A8B2235066A_12278436829DA1C4_6029_UN" | "FDDD1A8B2235066A" | "C15H15N3O6S2" | 0.7634 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "AF4B9296EA97B491" | "COC1=CN=C(C=C1)Br" | 5 | 1 | 8 | 0 | "" | 397.42 | 8 | 6,029 | 742.3239 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC=C([C@@H](C)O)S3)(=O)=O" | "33F41A57140A172F_69C267AA07335AED_6029_UN" | "33F41A57140A172F" | "C15H16N2O6S3" | 0.6335 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "D4AE710A6F394FB8" | "C[C@@H](O)C1=CC=C(Br)S1" | 5 | 2 | 8 | 0 | "" | 416.4812 | 8 | 6,029 | 757.2317 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C[N](N=C3)CC#N)(=O)=O" | "37E993A33F20BB9E_46CD722A2038295A_6029_UN" | "37E993A33F20BB9E" | "C14H13N5O5S2" | 0.7254 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "FBA1648A48323C0F" | "BrC1=C[N](N=C1)CC#N" | 5 | 1 | 8 | 0 | "" | 395.4072 | 8 | 6,029 | 822.0144 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(N=C3)O)C)(=O)=O" | "C101F9298787F631_5CE13C07DDAEDCB6_6029_UN" | "C101F9298787F631" | "C15H15N3O6S2" | 0.7772 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "E18D2AA7B5A4C9E3" | "CC1=C(N=CC(=C1)Br)O" | 4 | 2 | 8 | 0 | "" | 397.42 | 8 | 6,029 | 757.2317 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(C(F)F)S3)(=O)=O" | "FE2352D9F473C4CF_5781848B498BE99F_6029_UN" | "FE2352D9F473C4CF" | "C12H10F2N4O5S3" | 0.6922 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "EAED922B2181FCCA" | "FC(F)C1=NN=C(Br)S1" | 5 | 1 | 11 | 0 | "" | 424.4116 | 11 | 6,029 | 766.7156 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(Cl)N=CN=C3Cl)(=O)=O" | "9D51A9A951DC4254_D2B1E632AA255E5C_6029_UN" | "9D51A9A951DC4254" | "C13H10Cl2N4O5S2" | 0.7417 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "6FDDF092C22F4B09" | "ClC1=C(C(=NC=N1)Cl)Br" | 4 | 1 | 8 | 0 | "" | 437.2718 | 8 | 6,029 | 756.3843 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=NN=C(C(C)C)S3)(=O)=O" | "93D17DE5B43E9B78_A609F686C60C76A7_6029_UN" | "93D17DE5B43E9B78" | "C14H16N4O5S3" | 0.7078 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "1B65E026AE0663F2" | "CC(C)C1=NN=C(Br)S1" | 5 | 1 | 9 | 0 | "" | 416.4842 | 9 | 6,029 | 758.4322 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=C(O)C=C3)F)(=O)=O" | "C3F7D105C88A7417_C4B729D50E31EB7C_6029_UN" | "C3F7D105C88A7417" | "C15H13FN2O6S2" | 0.7895 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "79DB3F75663BFE29" | "OC1=CC(=C(C=C1)Br)F" | 4 | 2 | 8 | 0 | "" | 400.3959 | 8 | 6,029 | 759.9866 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC(=N3)Cl)Cl)(=O)=O" | "0EDF74350AFE5CA7_66305891143DED43_6029_UN" | "0EDF74350AFE5CA7" | "C14H11Cl2N3O5S2" | 0.7083 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "DB5C4E317C37F816" | "ClC1=NC(=C(C=C1)Cl)Br" | 4 | 1 | 7 | 0 | "" | 436.284 | 7 | 6,029 | 764.4322 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CSC(=C3)C(O)=O)(=O)=O" | "6A201DFD14B08F95_13BF26B1A9ED61DB_6029_UN" | "6A201DFD14B08F95" | "C14H12N2O7S3" | 0.6406 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "AED33011C1E7748E" | "OC(=O)C1=CC(=CS1)Br" | 5 | 2 | 9 | 0 | "" | 416.438 | 9 | 6,029 | 799.3775 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CN=C(C=C3)C#N)(=O)=O" | "E022780C040FC300_41BD25E3B8260851_6029_UN" | "E022780C040FC300" | "C15H12N4O5S2" | 0.7772 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "FCD13343D02C1D04" | "BrC1=CN=C(C=C1)C#N" | 4 | 1 | 8 | 0 | "" | 392.4036 | 8 | 6,029 | 820.3236 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C(O)=O)OC=C3)(=O)=O" | "F00E22AA464982FD_39D113672576F196_6029_UN" | "F00E22AA464982FD" | "C14H12N2O8S2" | 0.7062 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "84BD05C74D7CE4C3" | "OC(=O)C1=C(C=CO1)Br" | 5 | 2 | 9 | 0 | "" | 400.3774 | 9 | 6,029 | 797.7839 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C[N](CCCl)N=C3)(=O)=O" | "3192F61944318389_49F37C0FFAC98393_6029_UN" | "3192F61944318389" | "C14H15ClN4O5S2" | 0.667 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "F49F6AAF92C396C6" | "ClCC[N]1C=C(Br)C=N1" | 6 | 1 | 7 | 0 | "" | 418.8693 | 7 | 6,029 | 748.2793 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C)C=CC=C3O)(=O)=O" | "8F7E3E0B5D88A933_5360C1DF7184F6B8_6029_UN" | "8F7E3E0B5D88A933" | "C16H16N2O6S2" | 0.8152 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "EE0CD77F198EE3ED" | "CC1=C(C(=CC=C1)O)Br" | 4 | 2 | 7 | 0 | "" | 396.4322 | 7 | 6,029 | 754.5899 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CN=C(C(C)=O)S3)(=O)=O" | "FB58535EC2BABCED_E685F7EA6F2903BF_6029_UN" | "FB58535EC2BABCED" | "C14H13N3O6S3" | 0.622 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "5BE9E14A072316EA" | "CC(=O)C1=NC=C(Br)S1" | 5 | 1 | 9 | 0 | "" | 415.4532 | 9 | 6,029 | 800.7643 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(C=N3)Cl)C)(=O)=O" | "6F602A34F9C666C3_4561E7B9AACCF9A8_6029_UN" | "6F602A34F9C666C3" | "C15H14ClN3O5S2" | 0.7942 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "F80DF119C2C6ECFD" | "CC1=C(C=NC(=C1)Br)Cl" | 4 | 1 | 7 | 0 | "" | 415.8657 | 7 | 6,029 | 761.1318 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=C(C=C3)I)C)(=O)=O" | "A2848CCDFFEEB2A2_D3C6996925061765_6029_UN" | "A2848CCDFFEEB2A2" | "C16H15IN2O5S2" | 0.6256 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "6EAA8FC94D0C0230" | "CC1=C(C=CC(=C1)Br)I" | 4 | 1 | 6 | 0 | "" | 506.3294 | 6 | 6,029 | 758.4901 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=CC(=CC(=C3)F)F)(=O)=O" | "488D8CE8C07A5AB1_0B27E34AA97FA46B_6029_UN" | "488D8CE8C07A5AB1" | "C15H12F2N2O5S2" | 0.8308 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "B64BF5EAC175B13E" | "FC1=CC(=CC(=C1)F)Br" | 4 | 1 | 8 | 0 | "" | 402.387 | 8 | 6,029 | 751.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=C(Cl)C=C3)Cl)(=O)=O" | "E45CF16F981FC72E_499C978AC7790EF5_6029_UN" | "E45CF16F981FC72E" | "C15H12Cl2N2O5S2" | 0.7924 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "F4F0812AAF731BA0" | "ClC1=CC(=C(C=C1)Br)Cl" | 4 | 1 | 6 | 0 | "" | 435.2962 | 6 | 6,029 | 761.8867 | 2 | 3 | 3 | 2 | 1 |
"CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N[S](C3=C(C=CC(=C3)O)I)(=O)=O" | "27477B3A7A2C93A7_C49EF9635B91C31E_6029_UN" | "27477B3A7A2C93A7" | "C15H13IN2O6S2" | 0.5961 | "BD6C16A0680A1555" | "CN1C(=O)CC2=C1C=CC(=C2)[S](=O)(=O)N" | "79F2EFC3339BD64B" | "OC1=CC(=C(C=C1)I)Br" | 4 | 2 | 7 | 0 | "" | 508.302 | 7 | 6,029 | 759.9866 | 2 | 3 | 3 | 2 | 1 |
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