smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=N[N]2C)CN | 816C2463880BAD76_313756DBA64B7495_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CC3CCC2C3 | 40940259FE0B247A_ED2042C3CD2BC621_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Cl)[N]3C=NC=N3 | 967D5E9C4ABA9319_AE44D6DFDC45ED39_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2F)Br)F | DCE175C59ED28251_30956CF5F48D5C10_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)I)Cl | 03E0E9FEB41395A1_FDCCC77DB7A49A0F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)[S](=O)(=O)C | 75DA0524DFFADCF2_EEA7817BDB87FF7E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C(OC)=O)CC2 | 0E36EC0D1ABC99ED_4C7D08838C05BC18_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)SC | 2A73187752177D7D_942A29AF34F2D7F4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=CS2 | 80C958D49689722C_C523E2CAE320F091_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2CC2)C3CC3 | 3258B68A17A968A9_85C12F1594562D0C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=NC=CC=C2 | F87A76C84295FE7D_2EFF7A7F865F4272_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCC2CCCO2 | 6FDD191F0D45E390_83677C65F8A58E6B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC3=C2CCCC3 | 6BDEAB95824DD63F_626F241EA5CAC18E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCOC)N | CB1500A67BF8EAD7_3B4E4672C7DB1BBC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)=CC2=C(C=CC=C2)C(F)(F)F | 3870AE3B453E3274_571798F2ABFC406F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)CC2=CC=CC=C2 | 9FBEDE1E9DBF4FC8_F028294F861949F7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C(C)C)NC(C)C2=CC(=CN=C2)F | AAE71F47164C03AD_67D04B768924860E_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNCC2)F | 62073EF7491450E8_2D09ACC4A9B75904_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)SC3=CC=CC=C3 | 18FB88F84BC7ACF9_7593C2CC7C3315CF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC(C)CC2)NCC(F)F | DCB235990EA78666_88D968BD0E2A4D57_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CC)NC2CC3=C(CC2)C=CC=C3 | 42EC65EB51229900_F2A658D57A448AA8_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)C(C)(C)C | 236FD979F13415D4_8769BDE63798F29D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNC(C)C | 3B0175667E615554_9C3275F3F2FD95CE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=NC=CS2 | 101EE0892F3C497E_6F6B3AF742C2C9E6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)CC2 | 9D2D04558BED916A_B36EA3A7FD1AAE67_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)C)CC2 | 226E799D70FD1482_74BA9ABBBA1E5193_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2CCCC2 | A44E6EDE0DFD4930_3FA4A34474BF6247_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C)N(C)C | 60F1731FA27EB2C5_818A934E60F0B513_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)(C)C2 | 3EF9FDDBF69FD169_A63B6EBB852F3A21_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CCC#C)OCCO2 | 8EE5BF333D7C39F8_BF40036A2E4A6ECF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]2C=C(Br)N=C(Br)C2=N3 | 5992203A640F925B_47BE208DA491B1EB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)[S](C)(=O)=O | 24A97BC74C92ABF5_69835E6D1C4E28DD_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(N(C)C2=NC=N[N]2C3)C | 5BBFC005705CDA24_969B2B1E99C0FB63_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]N=N2 | 4862827443B551DA_500FC9D3B3ED0FB3_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)C)C | A40440E0DC6A98B2_B7C9813060FC4F7A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C([NH]2)C)C(OCC)=O | 76682D980EA0075A_016B4625577A460F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(=O)NCC2=CC=CC=C2 | 4A0FBE57C1574389_145055EDC7AC7B15_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(N(C)C2=NN=N[N]2C3)C | 66536E348C484D35_4B24EBDC614D9F2F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(CCN(C)C)C | FF9E3AC8B65D4257_AF8B1D4C18CF4B23_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2CC3=CC=CC=C3 | 51D3B50714A1C02A_54FFFF985F122314_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCOC3=C2C=CC=C3 | 04B72BCB6863A9CE_54F1BE827761FB67_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCC3=C2C=CC=C3 | E5CA9191C57719E4_850AA1751664DC4B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC=C(C=C2)C(F)(F)F | 644913C5CE449E2E_913B721D07EB8315_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](NC)C | 76F1231CFA0DBDE4_8A6698742A68964D_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=CC=C2 | FF9FC3EC96DFF361_47A5264AFFEBD16F_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)N3CCN(CC3)C4CC4 | 861AE64F8ED52C51_9700E5C4C501D45C_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](C2=C(C)C=CC=C2)N=N3 | A62A24DC4477C5D2_69D79992D9A6F2A9_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(F)CNC2 | 6026C74D841A2653_8FBD4283E9C58C95_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2([S](C)(=O)=O)CC2 | 71D3FE0791E68316_8E89AF3F1296CAC6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CC2 | 47A6D4ABA6F2684B_683EF9277D214501_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(O2)C(F)(F)F | 1810462E087B1525_0CD90FA4CD26A645_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)OCC2=CC=CC=C2 | D83F864CB0217447_C9955373C87E91EA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C)N(C)C | BE4ABABEBB124777_FC4FE80C1F905D10_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[NH]2)C(F)(F)F | 59D0383D85602FD4_D6783C4498F06DC2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(SC)CC2 | 9FC158D051DDB1E0_7CF8970F37B1EB7D_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C(C)C)NC(C)C2=CC=C(C=C2)Cl | 31340359F923BA41_9C2385F9CED6FCE5_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OCC)=O)(F)F | 81DF78C435191898_D8925DBF9070A715_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C(N=N2)C=CC=C3 | 1C7D07BCB0099412_6FB4B9FDDD16B309_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=CC(=C2)N | 24071509D46B36BF_15493D9682917441_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N)C=C2 | 6A1C2F2A4F3EBEBD_9A907A4B2C217550_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=C2)C)Cl | DB6A0C8A4C7B884D_790B23C5082EC494_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)N2CCNC2=O | 27B55BC47E54EFCA_F473A97F6E2AE49C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNC | 7CD9A4FBBDACD011_D8C07ABE7A2F5F03_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2([S](C)(=O)=O)CCC2 | F8B527450D3976B0_7D178E0085E6E628_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)OC(F)(F)F | 70D9A823D96BDC7C_0F80549A72A50B08_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(F)(F)C2 | FE1C6CE6C11F8FF9_F0ABB70557EAD0C3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)C2=CC=CC=C2 | 123D0B29D8EAA5C8_4B2539910E33B688_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C(=O)OCC3=CC=CC=C3 | 820FE8333750EDE2_6DB569F7B700F0F8_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC(=O)N(C2CC2)C3=CCCCC3 | 4DB54DAD90582F59_AB843A656A0C1ABF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC(=NC(=C2)Cl)C3=CC=CC=C3 | 0B90B62D06113FEB_30062552F6C34F97_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNCC | 977CDCDFB1CE5E4D_B401B6D8F443EAC1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CSC=N2 | B970E494856842D6_3587577C0BC42105_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(SC)CCC2 | 2AC55890DA904329_FA4AF8843A5BE302_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCOCC2 | B7C9BCA6E142BD0A_574830BBAA4E8900_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCN | F22CDC5CBAE2F0B0_21CF3540562521FB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2Cl)F)Cl | A741614B687E361E_1FD0CBE121C0C38E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2CCC2 | 5E88034134DC552D_074C5BAD4D9E4599_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CC3=C(C2)C=CC=C3 | 55FACAC5B13CB847_E77DD115BAAC81C7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CON=C2C(F)(F)F | F3E20F84DA1C1C4D_61A95D7980484C74_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=NOC(=C2)N | D57EDB02AB4F91D9_502E156BC7B5BB7C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNC2=NC=C(C=C2)Br | A9908A2B71C37E59_43CF200F8F59C424_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[NH]2 | 7961EDA63C407B4F_3BBE7ADF85C070D4_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC(OC)=O | A761FC75C288617B_CB3E3ABC3B78B9AF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N(C)C)CC2 | AF4C6339F4CC979A_2F5837FCA84C90B7_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CC2)(C(F)(F)F)CC3 | 30119CC5305288BE_56E96794199CE00F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C(=CC=C2)Cl)F | 906A9F8105941566_06511C4DEDE6A97B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CC(=C2)OCC(C)C | B50C98516F7D8965_C5FC4CBDAA9FA177_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC=N2 | F384653487E6E13E_7EFAA5AFB36F2299_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=C(C=C2)Br)O3 | 95CAD0B360C04FDC_F435100AF22CAC09_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=CC=C(C=C2)Cl | 01A7D90FD08413E5_34B2D0F1C9E5D31B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC=CC=C2 | 8940D890A0BFDF8C_714B003C8D59D501_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CF)CC2 | 77A7CACE66AAAE0F_DB61C3762BBA5A17_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(NCC)C | 421893F32B31142F_156FBC05D435FD96_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C(O2)C3=CC=CC=C3 | 03C3C2EC6A32BEBF_0FC1897CF8C87C21_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C)N | 341FE4F651C4A7CC_AB7D35560C6E4DB7_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CSC=C2Br | 425B82D2940810B1_0325A693B054BAA2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2CCCC2 | 89751E29DC57F992_3F7C32E2A2D93274_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N(C)C)CCC2 | 70BA65FDF49ED738_2BB80E2F5D6A4C8F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC(=NO2)CC | 39B09A57679D921B_67DD09290C1C4536_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC(=C(C=C2)Cl)Cl | B5083541DDBF14DC_BEE9975BADA8C020_6031_UN | 23 |
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