product_name stringlengths 43 43 | product_hashisy stringlengths 18 18 | product_smiles stringlengths 16 135 | formula stringlengths 8 21 | weight float64 128 906 | rotbonds int64 1 31 | h_donors int64 0 5 | h_acceptors int64 1 23 | complexity float64 104 1.65k | product_qed_score float64 0.04 0.94 ⌀ | hydrogen_bond_center_count int64 2 23 | heavy_atoms int64 9 62 | ring_system_count int64 0 8 | e_nesssr int64 0 11 | e_nsssr int64 0 10 | product_aroring_count int64 0 8 | product_aliring_count int64 0 10 | pains_filter_match_count int64 0 3 | pains_filter_match_name stringclasses 34
values | transform_id int64 6.03k 6.04k | r1_hashisy stringlengths 18 18 | r1_smiles stringlengths 12 68 | r2_hashisy stringlengths 18 18 | r2_smiles stringlengths 6 87 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"61A77BD3826E0AD0_554BFAE008D564C8_6031_UN" | "61A77BD3826E0AD0" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3OCCC3C" | "C15H17NO4S" | 307.3636 | 6 | 0 | 6 | 367.5828 | 0.7358 | 6 | 21 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "8F891CCA224A25C1" | "CC1CCOC1CCO" |
"46BED227B506FAC0_C42C347BD57866CD_6031_UN" | "46BED227B506FAC0" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]4[C@@H]3C[C@@H]([C@H](N)C3)C4" | "C16H18N2O3S" | 318.3898 | 5 | 1 | 6 | 435.614 | 0.8243 | 6 | 22 | 3 | 5 | 4 | 2 | 3 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "1EEED251FFE727C4" | "N[C@H]1[C@@H]2C[C@H](C1)[C@@H](C2)CO" |
"D5A12E82DD1700C8_C2748EE6925A3706_6031_UN" | "D5A12E82DD1700C8" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4OCCN(C3=NC=C[N]3C)C4" | "C17H18N4O4S" | 374.4136 | 6 | 0 | 8 | 499.3833 | 0.6217 | 8 | 26 | 4 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "18B668CCB8C5760F" | "C[N]1C=CN=C1N2CCOC(CO)C2" |
"0D478AE9F05191D4_9B5CA2C45361352F_6031_UN" | "0D478AE9F05191D4" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC=N3)Cl" | "C13H8ClN3O3S" | 321.7375 | 5 | 0 | 7 | 376.5706 | 0.6742 | 7 | 21 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "419E44EE79FE7426" | "OCC1=NC(=CC=N1)Cl" |
"6A4C62355217EA6C_D39599117C2C621E_6031_UN" | "6A4C62355217EA6C" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)C[N]4C=NC5=C4C=CC=C5" | "C23H17N3O3S" | 415.4656 | 7 | 0 | 6 | 586.0406 | 0.4296 | 6 | 30 | 4 | 5 | 5 | 5 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "09577F3B56B32317" | "OCC1=CC=C(C=C1)C[N]2C=NC3=C2C=CC=C3" |
"CA928819E9C1EAAB_1C9959404507872C_6031_UN" | "CA928819E9C1EAAB" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C3=CC(=C(C=C3)C#N)OC)C" | "C19H16N2O4S" | 368.4064 | 7 | 0 | 7 | 536.8773 | 0.607 | 7 | 26 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C65BBF6A6F98C625" | "COC1=C(C=CC(=C1)C(C)CO)C#N" |
"75B73288E947C8B3_BF13E424DFA89663_6031_UN" | "75B73288E947C8B3" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CC=CC[C@H]3C(F)(F)F" | "C16H14F3NO3S" | 357.3467 | 5 | 0 | 8 | 485.6783 | 0.527 | 8 | 24 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "65D1020EF537D76A" | "OC[C@@H]1CC=CC[C@H]1C(F)(F)F" |
"C412961DA22965E7_7E3548A98D3F70DC_6031_UN" | "C412961DA22965E7" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCC3C(F)(F)F" | "C16H16F3NO3S" | 359.3625 | 5 | 0 | 8 | 448.7738 | 0.7116 | 8 | 24 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "A4F7AE83A7A031D5" | "OCC1CCCCC1C(F)(F)F" |
"03664099A090051D_705D49B866EDB726_6031_UN" | "03664099A090051D" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[CH]3C[C]4(C3)C[C](F)(F)C4" | "C16H15F2NO3S" | 339.3562 | 5 | 0 | 7 | 473.9458 | 0.7517 | 7 | 23 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "AA9FAF924C72F62F" | "OC[CH]1C[C]2(C1)C[C](F)(F)C2" |
"9F00E1AC768FFAAC_F1073D91C6B341DE_6031_UN" | "9F00E1AC768FFAAC" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCO[S](C3=CC=C(C)C=C3)(=O)=O" | "C17H15NO6S2" | 393.4286 | 8 | 0 | 8 | 570.2924 | 0.4022 | 8 | 26 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "2BC5DBBBEC2C00D7" | "CC1=CC=C(C=C1)[S](=O)(=O)OCCO" |
"72C28A4035E1B5CA_31DFF82E86E1AEF6_6031_UN" | "72C28A4035E1B5CA" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)F" | "C21H14FNO3S" | 379.4049 | 6 | 0 | 6 | 499.8184 | 0.4992 | 6 | 27 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "EB1D1E04AC7EEFFF" | "OCC1=CC(=CC=C1)C2=CC=C(C=C2)F" |
"66280DFE4F55A218_0F35D5988AB8C328_6031_UN" | "66280DFE4F55A218" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)SCCC" | "C18H17NO3S2" | 359.4572 | 8 | 0 | 6 | 409.7251 | 0.5733 | 6 | 24 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "D5F733B2A0278221" | "CCCSC1=CC(=CC=C1)CO" |
"B507905F662FE96D_721ADC8AAE31BD56_6031_UN" | "B507905F662FE96D" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC3(C)C" | "C14H15NO4S" | 293.3368 | 5 | 0 | 6 | 376.1854 | 0.7576 | 6 | 20 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "A8D83AA084AEFC5F" | "CC1(C)COC1CO" |
"B676094A32B73667_2C7E96D85A83E658_6031_UN" | "B676094A32B73667" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C#CC4=CC=CC=C4" | "C23H15NO3S" | 385.4364 | 7 | 0 | 5 | 591.1451 | 0.3281 | 5 | 28 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "F6BC70F2701CA751" | "OCC1=CC(=CC=C1)C#CC2=CC=CC=C2" |
"5D2788481C30808E_1C2F1E2AAA16D3B6_6031_UN" | "5D2788481C30808E" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(SCC(C)C)C=C3" | "C19H19NO3S2" | 373.484 | 8 | 0 | 6 | 426.8923 | 0.5555 | 6 | 25 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C6EDF800808992BF" | "CC(C)CSC1=CC=C(C=C1)CO" |
"3EE58EBE776215C1_11182A66738B2703_6031_UN" | "3EE58EBE776215C1" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC=C3)[N]4C5CCNC5" | "C20H18N4O3S" | 394.4472 | 6 | 1 | 7 | 567.5689 | 0.5599 | 7 | 28 | 4 | 5 | 5 | 4 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "CBDACC4C5914660A" | "OCC2=NC1=C(C=CC=C1)[N]2C3CCNC3" |
"638F22078A9D29E0_ED9AB2798B82DF98_6031_UN" | "638F22078A9D29E0" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC(C(SC(OCC)=S)(C)C)=O" | "C17H19NO6S3" | 429.5202 | 12 | 0 | 10 | 544.7618 | 0.3366 | 10 | 27 | 2 | 2 | 2 | 2 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "37585453A11D9E91" | "CCOC(=S)SC(C)(C)C(=O)OCCO" |
"D115ED5E5640599D_7C992800CA75ED13_6031_UN" | "D115ED5E5640599D" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)CC4=CC=CC=C4" | "C19H14N2O4S" | 366.3906 | 7 | 0 | 7 | 474.4555 | 0.5145 | 7 | 26 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "A65BCE2AE0EAAC1A" | "OCC1=NOC(=C1)CC2=CC=CC=C2" |
"34665161D018BA14_41DB0384941C5442_6031_UN" | "34665161D018BA14" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(CCOC)CC3OC3C4" | "C17H19NO5S" | 349.4008 | 8 | 0 | 7 | 465.8973 | 0.4723 | 7 | 24 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "9B19E5AEBE83154B" | "COCCC2(CO)CC1OC1C2" |
"62574CF46E39407D_6928F8ACA0884EAB_6031_UN" | "62574CF46E39407D" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCN(CC3)C4=CC=C(C=C4)C(F)(F)F" | "C21H19F3N2O3S" | 436.4479 | 6 | 0 | 9 | 578.3341 | 0.5377 | 9 | 30 | 4 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "B3EA1E868A170FA2" | "OCC1CCN(CC1)C2=CC=C(C=C2)C(F)(F)F" |
"0C90A2481B435AD4_3E1497F1CD23327B_6031_DP" | "0C90A2481B435AD4" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC45OC3(CNC3)C(C4)(N)C5" | "C16H17N3O4S" | 347.388 | 5 | 2 | 8 | 549.4406 | 0.7344 | 8 | 24 | 3 | 6 | 5 | 2 | 4 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "E4D671DBE7BC7372" | "CC(C)(C)OC(=O)N1CC2(C1)OC3(CO)CC2(N)C3" |
"E9F2EA792F6EF722_92F20BA00BBB0C64_6031_UN" | "E9F2EA792F6EF722" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[CH]4CC[C]3(C[CH](N)C3)CC4" | "C18H22N2O3S" | 346.4434 | 5 | 1 | 6 | 459.1802 | 0.8155 | 6 | 24 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "4830ED8A21244D6D" | "N[CH]1C[C]2(C1)CC[CH](CC2)CO" |
"FEECCB2A8189F7A6_FFECB6930C7574BB_6031_UN" | "FEECCB2A8189F7A6" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)SC#C" | "C17H11NO3S2" | 341.3988 | 7 | 0 | 6 | 455.9999 | 0.45 | 6 | 23 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "252E50B926EA35B2" | "OCC1=CC=C(C=C1)SC#C" |
"604D760971365219_B98FBFAB7FD66881_6031_UN" | "604D760971365219" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=CO3" | "C11H7N3O4S" | 277.254 | 5 | 0 | 8 | 333.0622 | 0.6739 | 8 | 19 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "634D598155492988" | "OCC1=NN=CO1" |
"7D4F0E9FF668DF88_74E07C8B31E9DE43_6031_UN" | "7D4F0E9FF668DF88" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(C(C)(C)C)S3" | "C15H15N3O3S2" | 349.4218 | 6 | 0 | 8 | 432.6804 | 0.6476 | 8 | 23 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "AE229AA11B769F4A" | "CC(C)(C)C1=NN=C(CO)S1" |
"73C7C8728AEC4405_E57C8F220F5F3C13_6031_UN" | "73C7C8728AEC4405" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3CCC3" | "C15H17NO3S" | 291.3642 | 7 | 0 | 5 | 335.0803 | 0.7004 | 5 | 20 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "3FBE690825C07D1A" | "OCCCC1CCC1" |
"671B18F39F54A2A6_1AB1DDD8F9CCE9BB_6031_UN" | "671B18F39F54A2A6" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H]3C#N" | "C13H10N2O3S" | 274.2936 | 5 | 0 | 6 | 407.9376 | 0.7378 | 6 | 19 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C0733BF2D353A8B2" | "OC[C@@H]1C[C@H]1C#N" |
"FC5FFE9643C3DD3E_7C4804E5EDB0EE6E_6031_UN" | "FC5FFE9643C3DD3E" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC=C3C" | "C13H10N2O4S" | 290.293 | 5 | 0 | 7 | 357.2629 | 0.6776 | 7 | 20 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "A68AE2CFC72FAF67" | "CC1=CON=C1CO" |
"1639AFA93989D72A_4B8748CD29243403_6031_UN" | "1639AFA93989D72A" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCCN(CCC3)C4" | "C17H20N2O3S" | 332.4166 | 5 | 0 | 6 | 437.5544 | 0.7555 | 6 | 23 | 3 | 5 | 4 | 2 | 3 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "9145AEE703BB750A" | "OCC12CCCN(CCC1)C2" |
"6EF6DD7D01E5FDC6_1C7FCF085F86E2C4_6031_UN" | "6EF6DD7D01E5FDC6" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CCCC34" | "C15H15NO3S" | 289.3484 | 5 | 0 | 5 | 381.3149 | 0.7608 | 5 | 20 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C6BD29227519A3CD" | "OCC1C2CCCC12" |
"FFFE77A39546B3C4_B48365C8AFE617ED_6031_UN" | "FFFE77A39546B3C4" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C=CCN3" | "C13H12N2O3S" | 276.3094 | 5 | 1 | 6 | 363.7975 | 0.5845 | 6 | 19 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "6E4183E2857956E4" | "OCC1C=CCN1" |
"647ECB40F285FF09_C7F373813425BC49_6031_UN" | "647ECB40F285FF09" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CS3)C4=CC=C(C=C4)F" | "C18H11FN2O3S2" | 386.4149 | 6 | 0 | 8 | 493.0567 | 0.5207 | 8 | 26 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "1D3195AB1EBAFD40" | "OCC1=NC(=CS1)C2=CC=C(C=C2)F" |
"85A0706C2DF45C41_4EC755B5C9115A74_6031_UN" | "85A0706C2DF45C41" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C(=C3)Cl)OCCCO4" | "C18H14ClNO5S" | 391.8253 | 5 | 0 | 7 | 498.2019 | 0.6317 | 7 | 26 | 3 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "9405B39FE38E1B7D" | "OCC1=CC2=C(C(=C1)Cl)OCCCO2" |
"099F7B204E962602_2D9319A90583F9DD_6031_DP" | "099F7B204E962602" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN)COC3" | "C13H14N2O4S" | 294.3246 | 6 | 1 | 7 | 364.2803 | 0.7581 | 7 | 20 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "F751FF832F1CB8D4" | "CC(C)(C)OC(=O)NCC1(CO)COC1" |
"2D5A162B068742F3_CAAB894BE96E0A3E_6031_UN" | "2D5A162B068742F3" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC=C(C3=C(OC)C=CC=C3)O4" | "C19H14N2O5S" | 382.39 | 7 | 0 | 8 | 510.4917 | 0.5032 | 8 | 27 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "10696F61C3F14B37" | "COC1=C(C=CC=C1)C2=CN=C(CO)O2" |
"BC1080E3B2F89160_F818B6A59A953554_6031_UN" | "BC1080E3B2F89160" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(CN)N)C=C3" | "C17H17N3O3S" | 343.3996 | 7 | 2 | 7 | 417.8849 | 0.6453 | 7 | 24 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "22DA508FB00A745D" | "NCC(N)C1=CC=C(C=C1)CO" |
"D8910C6EDD900932_D051909C172B7218_6031_DP" | "D8910C6EDD900932" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34CCC[C@H]3CNC4" | "C16H18N2O3S" | 318.3898 | 5 | 1 | 6 | 435.614 | 0.8271 | 6 | 22 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "0A9376B63DB43311" | "CC(C)(C)OC(=O)N2C[C@@H]1CCC[C@]1(CO)C2" |
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"F7C0FE4D5CF581D7_9D09657C3708839F_6031_UN" | "F7C0FE4D5CF581D7" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOC)CCC3" | "C16H19NO4S" | 321.3904 | 8 | 0 | 6 | 388.3421 | 0.6717 | 6 | 22 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "47CB83561D97C296" | "COCCC1(CO)CCC1" |
"A7E0A30CCDBABBAE_FA2BB1AE8568D9A1_6031_UN" | "A7E0A30CCDBABBAE" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C3=CN=C[N]3C)CN" | "C16H18N4O3S" | 346.4032 | 8 | 1 | 7 | 428.1267 | 0.6256 | 7 | 24 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "20E95784AFF798A8" | "C[N]1C=NC=C1C(CN)CCO" |
"9E3B8AC029DAC12E_4AE90D1CF1E7E1E8_6031_UN" | "9E3B8AC029DAC12E" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CN(C3=CC=CC(=C3)C)C(O4)=O" | "C19H16N2O5S" | 384.4058 | 6 | 0 | 7 | 562.2181 | 0.619 | 7 | 27 | 4 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "902BEB36DB78A0E1" | "CC1=CC(=CC=C1)N2CC(CO)OC2=O" |
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"A65A50212DF233A7_13E8A78F6A1E42D8_6031_UN" | "A65A50212DF233A7" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=CC(=CC=C4)Cl" | "C18H11ClN2O4S" | 386.8089 | 6 | 0 | 7 | 499.8116 | 0.5152 | 7 | 26 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C92A41A5408103D1" | "OCC1=NOC(=C1)C2=CC(=CC=C2)Cl" |
"670672E8B496498A_1E4EEBE20DE2813B_6031_UN" | "670672E8B496498A" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(N=C3)C)C" | "C16H14N2O3S" | 314.3582 | 5 | 0 | 6 | 395.5872 | 0.6832 | 6 | 22 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C48C0DC8277DC032" | "CC1=C(N=CC(=C1)CO)C" |
"447E9FB9BA9243CD_5F83268CA2DBAF70_6031_UN" | "447E9FB9BA9243CD" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)F)C4=C(C(=CC=C4)F)F" | "C21H12F3NO3S" | 415.3859 | 6 | 0 | 8 | 571.2894 | 0.4575 | 8 | 29 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "8541C0A68844EE79" | "OCC1=CC(=C(C=C1)F)C2=C(C(=CC=C2)F)F" |
"CCCC909662329D8A_E94BD50D52E2D874_6031_UN" | "CCCC909662329D8A" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=C(C=CC(=C3)C(OC)=O)C=C4" | "C21H15NO5S" | 393.4132 | 7 | 0 | 7 | 572.9992 | 0.4886 | 7 | 28 | 3 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "33893327787D997D" | "COC(=O)C1=CC2=C(C=C1)C=CC(=C2)CO" |
"1EB01C4D60706882_1221491DDA78048C_6031_UN" | "1EB01C4D60706882" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCNCC" | "C14H18N2O3S" | 294.3678 | 9 | 1 | 6 | 304.1436 | 0.692 | 6 | 20 | 2 | 2 | 2 | 2 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C8E3AF37F0E74585" | "CCNCCCCO" |
"C50D0724C9CDB947_9ABAE2E7791CF49A_6031_UN" | "C50D0724C9CDB947" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C(=C3Br)Cl" | "C13H9BrClN3O3S" | 402.6494 | 5 | 0 | 6 | 421.9916 | 0.6216 | 6 | 22 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "407804CD5383B593" | "C[N]1N=C(CO)C(=C1Cl)Br" |
"E37B6971656B2B8B_AF2DCE0024F45864_6031_UN" | "E37B6971656B2B8B" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)Cl" | "C21H14ClNO3S" | 395.8595 | 6 | 0 | 5 | 499.8184 | 0.4676 | 5 | 27 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "75EF282A0E6B196D" | "OCC1=CC(=CC=C1)C2=CC=C(C=C2)Cl" |
"1814182E6BF56F27_3D039089E4D4B7D6_6031_UN" | "1814182E6BF56F27" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC[S]3(=O)=O" | "C12H11NO5S2" | 313.3426 | 5 | 0 | 7 | 474.7296 | 0.7442 | 7 | 20 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "E7C176A3CE4BF6DF" | "OCC1CC[S]1(=O)=O" |
"03F7CA4ADA0EF76D_E5FF57109CBA5AF9_6031_UN" | "03F7CA4ADA0EF76D" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(NC3=C(CC)C=CC=C3C)C" | "C20H22N2O3S" | 370.4654 | 8 | 1 | 6 | 464.3372 | 0.6218 | 6 | 26 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "3F3DB13AB6251BF0" | "CCC1=C(C(=CC=C1)C)NC(C)CO" |
"8414B52945073B32_8BE24EA78A011AE1_6031_UN" | "8414B52945073B32" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C3=C(N(CCCCCC)C=CC3=O)C" | "C20H22N2O4S" | 386.4648 | 9 | 0 | 7 | 619.103 | 0.5831 | 7 | 27 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "5120A88DA09E5BE8" | "CCCCCCN1C=CC(=O)C(=C1C)O" |
"FCD0FAF074E152EF_9941486129C45310_6031_UN" | "FCD0FAF074E152EF" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC4=C3N=N[N]4C" | "C16H12N4O3S" | 340.3558 | 5 | 0 | 7 | 468.6035 | 0.5681 | 7 | 24 | 3 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "4383AE4B035B1219" | "C[N]1C2=C(N=N1)C(=CC=C2)CO" |
"9B9CCA2BCD4457A0_4136EA3E3BAA013C_6031_UN" | "9B9CCA2BCD4457A0" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(F)(F)CN3C(=O)OCC4=CC=CC=C4" | "C21H18F2N2O5S" | 448.4404 | 8 | 0 | 9 | 649.2596 | 0.4996 | 9 | 31 | 4 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "9BF40C1411354035" | "OCC1CC(F)(F)CN1C(=O)OCC2=CC=CC=C2" |
"1ACADF44CE73C91D_1AEC4E56E4BD7275_6031_UN" | "1ACADF44CE73C91D" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(C)N3" | "C13H14N2O3S" | 278.3252 | 5 | 1 | 6 | 341.85 | 0.8128 | 6 | 19 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C02EA87CCE22337C" | "CC1CC(CO)N1" |
"1884FD2F01AFE7F4_47273D749E42DDA2_6031_UN" | "1884FD2F01AFE7F4" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[NH]C4=C3CNCC4" | "C15H14N4O3S" | 330.3606 | 5 | 2 | 7 | 440.9451 | 0.6947 | 8 | 23 | 3 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "9DE5DB5EB4DD9CAB" | "OCC1=N[NH]C2=C1CNCC2" |
"F50EDCF3F53CBDF8_6B044A996DB48BAE_6031_UN" | "F50EDCF3F53CBDF8" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C4=C3CCNC4" | "C16H16N4O3S" | 344.3874 | 5 | 1 | 7 | 468.6035 | 0.7081 | 7 | 24 | 3 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "B1C6ACB3472BCAA7" | "C[N]1C2=C(C(=N1)CO)CCNC2" |
"CEE460B648EC4E71_759CB2B8C448AF6C_6031_UN" | "CEE460B648EC4E71" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[S](=O)(=O)C3=NN=C[NH]3" | "C12H10N4O5S2" | 354.3548 | 7 | 1 | 9 | 526.0343 | 0.6642 | 10 | 23 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "AF5E5492EED7EE65" | "OCC[S](=O)(=O)C1=NN=C[NH]1" |
"A0F66439510EA9FF_0605A96C12AF21F1_6031_UN" | "A0F66439510EA9FF" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C45CC3CC(CC(C3)C4)C5" | "C20H24N2O3S" | 372.4812 | 6 | 1 | 6 | 515.8902 | 0.754 | 6 | 26 | 3 | 6 | 5 | 2 | 4 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "DCC74F46383060F8" | "NC(CO)C23CC1CC(CC(C1)C2)C3" |
"30ECB3CF51DBE0B1_3676A0EC756BE552_6031_UN" | "30ECB3CF51DBE0B1" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(Br)C3" | "C13H12BrNO3S" | 342.2067 | 5 | 0 | 5 | 337.85 | 0.5433 | 5 | 19 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "ECB446C65FF4A45B" | "OCC1CC(Br)C1" |
"508D4B1F340906EC_BC0B51506CD67676_6031_UN" | "508D4B1F340906EC" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C]3(N)C[C]4(C3)C[CH2]C4" | "C16H18N2O3S" | 318.3898 | 5 | 1 | 6 | 446.6719 | 0.8299 | 6 | 22 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "66C9B77A4649377F" | "N[C]1(C[C]2(C1)C[CH2]C2)CO" |
"101FF4932A4867CD_E8AB208E96E838DF_6031_UN" | "101FF4932A4867CD" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(C)(NCCO3)C" | "C15H18N2O4S" | 322.3782 | 5 | 1 | 7 | 407.0037 | 0.8159 | 7 | 22 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "3269C6A4BC7779D6" | "CC1(C(OCCN1)CO)C" |
"7E91E7E5A87E9AD1_AEFB343BFBE57F80_6031_UN" | "7E91E7E5A87E9AD1" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(COC)CC3OC3C4" | "C16H17NO5S" | 335.374 | 7 | 0 | 7 | 451.7515 | 0.4983 | 7 | 23 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "7439D211D17A3E89" | "COCC2(CO)CC1OC1C2" |
"FB06A524F8A1BD71_D362F28AF7F6F6AA_6031_UN" | "FB06A524F8A1BD71" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(C)(C)C)CNCC3" | "C17H22N2O3S" | 334.4324 | 6 | 1 | 6 | 440.0446 | 0.7949 | 6 | 23 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "09A014A0DD69B7A3" | "CC(C)(C)C1(CNCC1)CO" |
"ED0164FAE383A602_D95A3A2752A05AD8_6031_UN" | "ED0164FAE383A602" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=N3)C(C)(F)F" | "C16H12F2N2O3S" | 350.3392 | 6 | 0 | 8 | 455.0385 | 0.6468 | 8 | 24 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "0398DC0D783F1BD1" | "CC(F)(F)C1=NC(=CC=C1)CO" |
"4D71DA795AB482B7_3E1074C218354B74_6031_UN" | "4D71DA795AB482B7" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(C(C)(C)C)CN3" | "C18H24N2O3S" | 348.4592 | 6 | 1 | 6 | 440.47 | 0.7828 | 6 | 24 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "E4D292E832AA0A7D" | "CC(C)(C)C1CCC(CO)NC1" |
"2FF8DFAC715D148F_A4EFD65FF25E5D64_6031_DP" | "2FF8DFAC715D148F" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(N)CCC(F)(F)CC3" | "C16H18F2N2O3S" | 356.3866 | 6 | 1 | 8 | 456.6035 | 0.7797 | 8 | 24 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "7E2D3075D8C11C6D" | "CC(C)(C)OC(=O)NC1(CCO)CCC(F)(F)CC1" |
"2378FD0F23A39C73_AA51D5C8A64A9E6E_6031_UN" | "2378FD0F23A39C73" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CN)(CC3)CO4" | "C17H20N2O4S" | 348.416 | 6 | 1 | 7 | 481.211 | 0.7764 | 7 | 24 | 3 | 5 | 4 | 2 | 3 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "709333E28CD5DF67" | "NCC12CCC(CO)(CC1)OC2" |
"55E02BE0FAC8973A_4852E26F1AD3FD26_6031_UN" | "55E02BE0FAC8973A" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]34[C@@H](C(OC3)=O)CCN4" | "C15H14N2O5S" | 334.346 | 5 | 1 | 8 | 504.2589 | 0.7892 | 8 | 23 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "92900445304CBC2F" | "OC[C@@]12[C@@H](C(OC1)=O)CCN2" |
"6E29DAB9D8EDE6A0_789621BC50BAF112_6031_UN" | "6E29DAB9D8EDE6A0" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C4=C3CNCC4" | "C16H16N4O3S" | 344.3874 | 5 | 1 | 7 | 468.6035 | 0.7081 | 7 | 24 | 3 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "A254C7967A25B01B" | "C[N]1C2=C(C(=N1)CO)CNCC2" |
"5BB8627B9C65411F_3E78EB71C237F6EC_6031_UN" | "5BB8627B9C65411F" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC(=C3)C4=CN=CC=C4)F" | "C20H13FN2O3S" | 380.3927 | 6 | 0 | 7 | 511.6185 | 0.5242 | 7 | 27 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "E4BA0D5BE8A8B7E5" | "OCC1=C(C=CC(=C1)C2=CN=CC=C2)F" |
"2CAE74493116B6C1_739456EC4213AB3F_6031_UN" | "2CAE74493116B6C1" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(N)(C3)C5(O4)CCC5" | "C17H18N2O4S" | 346.4002 | 5 | 1 | 7 | 546.7086 | 0.8054 | 7 | 24 | 3 | 6 | 5 | 2 | 4 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "A956B0C6688CEA36" | "NC12CC(CO)(C1)OC23CCC3" |
"9876EEE43F88E773_A8F66D2FE63553EC_6031_UN" | "9876EEE43F88E773" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC4(NC3)CCC4" | "C16H18N2O4S" | 334.3892 | 5 | 1 | 7 | 445.7962 | 0.8109 | 7 | 23 | 3 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "72348B05CCAA12E5" | "OCC1OCC2(NC1)CCC2" |
"F5D88B6108D2A782_51C21CC80F79A523_6031_DP" | "F5D88B6108D2A782" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(CCN3)C4CC4" | "C16H18N2O3S" | 318.3898 | 6 | 1 | 6 | 418.1951 | 0.8007 | 6 | 22 | 4 | 4 | 4 | 2 | 2 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "8B00FAE225E6E42A" | "CC(C)(C)OC(=O)N2CCC(C1CC1)C2CO" |
"78A66BCAD4A45B4B_71FEF4A650768ACD_6031_UN" | "78A66BCAD4A45B4B" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(N)(C3)CO4" | "C14H14N2O4S" | 306.3356 | 5 | 1 | 7 | 440.6899 | 0.7998 | 7 | 21 | 3 | 5 | 4 | 2 | 3 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "AB3C128C7AE9CBC4" | "NC12CC(C1)(CO)OC2" |
"DBDB22A8201A8B5E_08932740F70090CF_6031_UN" | "DBDB22A8201A8B5E" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)C4=NC=C(C)C=C4" | "C21H16N2O3S" | 376.429 | 6 | 0 | 6 | 505.8184 | 0.5259 | 6 | 27 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "D251C16ADD9FD1C6" | "CC1=CN=C(C=C1)C2=CC(=CC=C2)CO" |
"15992285EF3EDF27_C44F39CDC8D088BB_6031_UN" | "15992285EF3EDF27" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[NH]C(=N3)Cl" | "C12H8ClN3O3S" | 309.7265 | 5 | 1 | 6 | 362.8392 | 0.7413 | 7 | 20 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "1E8DDFE7E24FC9B2" | "OCC1=C[NH]C(=N1)Cl" |
"31D9DA1DA6D526D3_9439007D473B6D37_6031_UN" | "31D9DA1DA6D526D3" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=CC(=CC=C3)I" | "C16H13IN2O3S" | 440.2548 | 6 | 1 | 6 | 414.7866 | 0.4396 | 6 | 23 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "4EFBE6576DA42C3E" | "NC(CO)C1=CC(=CC=C1)I" |
"92913536D21D5C29_E55DFD128799DC6B_6031_UN" | "92913536D21D5C29" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(Cl)C3" | "C13H12ClNO3S" | 297.7557 | 5 | 0 | 5 | 337.85 | 0.5511 | 5 | 19 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "3F9F1B38AD069D62" | "OCC1CC(Cl)C1" |
"79727276DCFCCA46_C8527F77CDC587FF_6031_UN" | "79727276DCFCCA46" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C=C3)OC(=N4)S" | "C16H10N2O4S2" | 358.386 | 5 | 1 | 8 | 469.3584 | 0.4416 | 8 | 24 | 3 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "1290995DE75AC6F6" | "OCC1=CC2=C(C=C1)OC(=N2)S" |
"4A9AE5D11126FCE4_357C933C553FB61A_6031_UN" | "4A9AE5D11126FCE4" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@@H](N)C3=CN=CC=C3" | "C16H15N3O3S" | 329.3728 | 7 | 1 | 7 | 398.7668 | 0.676 | 7 | 23 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "EFBE75167FA0F713" | "N[C@H](CCO)C1=CN=CC=C1" |
"B96F01D7352A336C_C0E9806CA02429CD_6031_UN" | "B96F01D7352A336C" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H](OC)CN" | "C12H14N2O4S" | 282.3136 | 7 | 1 | 7 | 305.454 | 0.7241 | 7 | 19 | 2 | 2 | 2 | 2 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "1A2B66468ABB68C4" | "CO[C@H](CN)CO" |
"8FFD390F2346F174_59A585A5F1B42436_6031_UN" | "8FFD390F2346F174" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34[C@H](N)C[C@H](CC3)C4" | "C16H18N2O3S" | 318.3898 | 5 | 1 | 6 | 449.1069 | 0.8272 | 6 | 22 | 3 | 5 | 4 | 2 | 3 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "8367638FDB2B653F" | "N[C@H]1[C@]2(CC[C@@H](C1)C2)CO" |
"42F0BFDFE796ED2E_8D91297205B8A5CF_6031_UN" | "42F0BFDFE796ED2E" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(OC)(C3)OC" | "C15H17NO5S" | 323.363 | 7 | 0 | 7 | 395.394 | 0.5048 | 7 | 22 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "5753CF582F27E4C6" | "COC1(CC(CO)C1)OC" |
"8A8FFA8C1996B88C_6E373D93A00142A0_6031_UN" | "8A8FFA8C1996B88C" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CNCC3" | "C15H16N2O5S" | 336.3618 | 7 | 1 | 8 | 463.1482 | 0.7281 | 8 | 23 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "B4F5DBB98A9E03A9" | "COC(=O)C1(CNCC1)CO" |
"ED85C53DD35EE10F_96DE4C416E320897_6031_UN" | "ED85C53DD35EE10F" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CN)(OC3)C4" | "C16H18N2O4S" | 334.3892 | 6 | 1 | 7 | 478.9966 | 0.779 | 7 | 23 | 3 | 5 | 4 | 2 | 3 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "4C1CAA6B44AD499E" | "NCC12CCC(CO)(CO1)C2" |
"42D5F1CA9D6CCB0F_6378DB9D78BE4749_6031_UN" | "42D5F1CA9D6CCB0F" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34OC(C)C(C3)(N)C4" | "C15H16N2O4S" | 320.3624 | 5 | 1 | 7 | 468.4588 | 0.8107 | 7 | 22 | 3 | 5 | 4 | 2 | 3 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "B9BA3DB752210640" | "CC1OC2(CO)CC1(N)C2" |
"945C8B78B7275529_13BD8459CAEDFFEB_6031_DP" | "945C8B78B7275529" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC=C(O)C=C3" | "C16H13NO4S" | 315.343 | 6 | 1 | 6 | 373.1573 | 0.7203 | 6 | 22 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "C97F6273E072BEE2" | "CC(C)(C)OC1=CC=C(C=C1)CCO" |
"2469261A137611B9_24D559109B230BEF_6031_UN" | "2469261A137611B9" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4C[N]3N=CC=C3CNC4" | "C16H16N4O3S" | 344.3874 | 5 | 1 | 7 | 455.0385 | 0.7185 | 7 | 24 | 3 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "FE17BF3AB1BC4AE6" | "OCC2C[N]1N=CC=C1CNC2" |
"CC203F352D531011_98A19D8B499C29E2_6031_UN" | "CC203F352D531011" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CC=CC3" | "C16H15NO5S" | 333.3582 | 7 | 0 | 7 | 486.8623 | 0.5028 | 7 | 23 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "42637BA1630368EB" | "COC(=O)C1(CO)CC=CC1" |
"7CC5B9DD7EA91312_FF034B3F1A90AC66_6031_UN" | "7CC5B9DD7EA91312" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(Br)S3" | "C11H6BrN3O3S2" | 372.2107 | 5 | 0 | 8 | 365.8051 | 0.6521 | 8 | 20 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "25C1AD15300FED6F" | "OCC1=NN=C(Br)S1" |
"AB146E19F0BDFE4A_4B562883F24C0E86_6031_UN" | "AB146E19F0BDFE4A" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCNCC3)F" | "C14H15FN2O3S" | 310.3425 | 5 | 1 | 7 | 379.2306 | 0.8255 | 7 | 21 | 3 | 3 | 3 | 2 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "9194CEA9D8D34F8F" | "OCC1(CCNCC1)F" |
"0CAA5747FCFB0860_03E06909FDED6F6C_6031_UN" | "0CAA5747FCFB0860" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(COCC3=CC=CC=C3)OCC4=CC=CC=C4" | "C25H23NO5S" | 449.5204 | 12 | 0 | 7 | 552.4504 | 0.3349 | 7 | 32 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "D9228F23D7722E65" | "OCC(COCC1=CC=CC=C1)OCC2=CC=CC=C2" |
"30286392CE8EC1CC_4834ECBA0E6F3B9D_6031_UN" | "30286392CE8EC1CC" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CS3)C(F)(F)F" | "C14H8F3NO3S2" | 359.3373 | 5 | 0 | 9 | 437.9808 | 0.6633 | 9 | 23 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "92F60A9024F07A94" | "OCC1=CC(=CS1)C(F)(F)F" |
"4BF8EB75145A1E25_916C5FC7497FB3AF_6031_UN" | "4BF8EB75145A1E25" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=CO3" | "C12H8N2O4S" | 276.2662 | 5 | 0 | 7 | 330.8512 | 0.6559 | 7 | 19 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "4BAEB9ED63E0F2A6" | "OCC1=CN=CO1" |
"CB0FBA99881CD584_4DEBA1B184CFC8FC_6031_UN" | "CB0FBA99881CD584" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=NC=CS3" | "C13H11N3O3S2" | 321.3682 | 7 | 1 | 8 | 361.5532 | 0.6768 | 8 | 21 | 3 | 3 | 3 | 3 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "9729479BAE5089F5" | "OCCNC1=NC=CS1" |
"406D74F2EC4DE376_73DB00617783027F_6031_UN" | "406D74F2EC4DE376" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C)C(=O)C" | "C13H14N2O4S" | 294.3246 | 6 | 0 | 6 | 366.2803 | 0.715 | 6 | 20 | 2 | 2 | 2 | 2 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "A919E64B5D1C4376" | "CN(CCO)C(=O)C" |
"1CEC4E772264ED7D_0A5D7F852BC6CF61_6031_UN" | "1CEC4E772264ED7D" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C=C3)CC4=CC=CC=C4" | "C19H15N3O3S" | 365.4058 | 7 | 0 | 6 | 474.9457 | 0.5155 | 6 | 26 | 4 | 4 | 4 | 4 | 0 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "D09F99AF01598E68" | "OCC1=N[N](C=C1)CC2=CC=CC=C2" |
"C111AC908D0B0DD6_7C830424E7A3B58D_6031_UN" | "C111AC908D0B0DD6" | "O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=CC=N[N]3C=C4" | "C16H11N3O3S" | 325.3412 | 5 | 0 | 6 | 438.7935 | 0.6641 | 6 | 23 | 3 | 4 | 4 | 3 | 1 | 0 | "" | 6,031 | "DAC2E62A2A9F4109" | "OC(=O)C1=C(OC=N1)C2=CC=CS2" | "A641E20ECD3CF484" | "OCC2=CC1=CC=N[N]1C=C2" |
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