smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2[C@@H](C)N2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | A1FCFC25B933B0B5_175F4D3D6426C7F9_6031_UN | 35 |
CC(C)C1=C(SN=N1)C(=O)OCC=C2CCOC3=C2C=CC=C3 | ACD6BBCA6E60B440_71F5E6C608B99881_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2F)Cl)Br | 2D1EC50EAB8ED306_9E52DD20FF945A5D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC(N)C2 | E59725CE6264F2B7_AA63FFFC28A1F10F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC(=N2)C(F)(F)F)Br | 32EECB5EEBF67044_9572AB7101F7A402_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2(C)C)CN | 00747C702E00B743_277D0E1F0F146790_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(C[C@@H](N)C2)C3=CC=CC=C3 | 4E4DA6BB9886E02C_189BA4BB5BB1AD72_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCCCCCC)N | 2521A37BD085F9BB_79A2EB0F95D6B263_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[CH]=[C]2CC[CH2]CC2 | F5A86032AC1FCABA_3719D9B0CBDD8B70_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)Cl)OC | C59CF957538E1AFB_2220401110305493_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC23N(CCNC2)CCOC3 | 55172CD088170E74_CA29E25647ED2888_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(C(C)C)C(C)C)C=C2 | 33B3662F1A4908BB_4A7AB889CBE904E4_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(N=C(C)S2)C | 3F60832433734A2A_DC9D6BF7ACFE78C3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC(=C2)C)OC | 4C978A9C9684EEE0_C4E0BE6489164D1F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNCC2 | 278DA58444F2B2B5_A2F7A849E6F9C09D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2C3CCOCC3 | 7C574CEC73D58B74_899D1E721F5B0EAF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@@H]2CC[C@@H](N)CC2 | 3E50564C055403A4_392477557DB16AE8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(ON)C2CCCC2 | 17FEE376569F510B_54B0ED5D43E1D387_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC3=C2C=CC=CC2=NC=C3 | 560B7466D08BD71B_E17A553A6F48D111_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(C(C)C)C=C2)N | 32FC37DC17541CF4_610EF68E39F559C8_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C2=CC=C(C=C2)F | 896B705D2A925BC7_6658482D42B802A9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(N=C(N)N=C2N)[NH]3 | 4B64436F97080542_483C776EF4CF0AF5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)I | C60766DF94BCCE54_DAD94CCA0EEAA6B7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC)(F)F | F06B04DF24669528_394EBB7A9F92C71F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CN=C2)Cl | 39CF48D73DE9239E_E1804582D0F06FBB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(C)C)O2 | F1A664540DB2ABDB_005EB78C5BA92ECF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(=O)O2 | 611FECE96A0A5279_F331D13D844AD9A8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=CC(=C2)C(OC)=O | 83BBBB19ED989C51_65D035A0CD591D8B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCNC2 | 31EAE5251FB6B542_0119032EDDFFCAB9_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=NC=C[NH]2 | 343AC31D303228CC_DEB22C11F57A92E5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C)N=C2 | 11682D0120337C50_AB854C6537D1924B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CC2C4CC34 | F17E5FF3BC087DCF_9C62DAD56FC3DD3A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCF | 37130A7B261D7C7E_A46E889BC66A0CFD_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(O[Si](C(C)(C)C)(C)C)C=C2 | CA654B6C9E3EDB00_B03F78D95CB05C8A_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OCC(OC)=O)C=C2 | 353284B5459BC2AE_E29F29FE31FAA435_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCCN2 | B73615E2CEAC7F20_58F56F28EF69DEA0_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CCC#C)N=N2 | B6E8E319EA342D54_4C404B1291E5B9B8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(OC)C=C2)OC | F068B606621776CB_BABBD1A09D76E989_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)C3CCCCO3 | 69610D3E67909667_3CD433021B271674_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCC(C2)[S]3(=O)=O | 10F0028B662974A1_2B8B3A1C35E78991_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3=C(OCCN2)C=CC=C3 | 5B82BCD2DC2FC848_50AF7CD20C322675_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCC#CCCC23 | 3E8E7994F736D136_27E1D13230AC6C1B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3CCC(C2=C[N](N=C2C)C)N3 | 611DC0F01A1C699F_CCC5C44B51CE2A15_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC=C2CNC2 | CE5B09C7044FF99E_2B810851B8EBBBEA_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2)C=C | DB844C98EEC7CE57_AA8643B553DDB1AE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCC2(F)F | 3F8695DA40E89824_E94347911488294B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2CCOCC2 | 8680C44FF7B6687A_91BAEDAA4DA83188_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@@H](N)C2 | 53606EAF0295D286_BBF1ACF5DBDA27AF_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC3(CN2)CCCC3 | B3F2F6ECF12068AC_361F98BC61EB35E7_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[NH]2)C | 1BBCB20D9A2AB414_BA267B300491AC78_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC34CC2CC(CC(N)(C2)C3)C4 | C5CB4B7715FAC67B_48C83D6629F3D94C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC3=C(C=C2)OCO3 | 9C2E9CAA81A196FD_800997302CDBFAB6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NON=C2CC | C9AA99006E307C6E_38A0CED8C5ECD754_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCC=C | 7C1C710B9AFEC9D4_C612709865A6D154_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=CC=C2)Br | DE9984FFE3D10434_61AAED1C8528EB64_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2C | 879267DAA2A8F09E_DA4DDFF4212ABDE1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2CC3CCCN3 | 1E8CDDF4CC65D564_AA2DACAA46E9407E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)C(OC)OC)F | 2C2BDD543E405388_0A8F3238CD7C9691_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Br)Cl | 565D8CCA4775BA8E_4615DC7AA2DFDD2E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC2=O | 05F01A7CB3556BE7_0108E34BFB70271A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCN(CC2)C3 | 1F5C40820D6B446B_5A7BA12E0C271391_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(C)(CC2)OC3 | 47B3DEFD30FB0BF9_865DF3ED0420F1D2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(NC)=O | DBC6D9AF1DA93F43_3617C51D044344B2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2C)N | AFF779E5F7CC9FD3_8E82F4D05A475F78_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2CC | 9E89C007027E07F9_478F83B05BC3B8ED_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(C)CC(F)F | 51DC06F166ABBF61_F7665BE924060B44_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CON=C2C3CC3 | 9465EFB2DE5C755B_AC52454C09B3506C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(=C2C)Br)C | A7E188CD1B9C1972_E416E6E3117F9F07_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2=CC(=CC=C2)Br | 67E25AB95EE0B9C6_762841A85A106687_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC=C)CCC2 | C91699005E2F060D_AA0FD9A28E88485D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=CC2=C(C=C(C(OC)=O)C=C2)O3 | 67FEA9A0B6423826_BF6F430FA70913AA_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NN=C2C3CC3)C | AB46D33DD1678CF6_C09424A0FBA349E5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2OC)C | 1FB4B9D35847993B_685AF91DAB8EE0E9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CCC)C=CC=C2 | 7BD094081FEC4F9C_505639B69FA0A397_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=NC=CC=C2 | 36F693ED803CFA34_B24E27188BBB7587_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@H]2C(O)=O | 395E984C16EA5490_A2F5D29644720106_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)Br | 40AAED10CE83F355_F1AD7ABC142B7CC1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC[C@H]2C3=C[N](C)N=C3 | 34D8B0A5F429B2B6_66D4ECE4BD3761F5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2CCOCC2 | 853E236232D32CEC_8B5C29205CC42144_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCC(F)C2 | 984042729982537A_B9F659746F699F1D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CSC(=C2)CN3CCOCC3 | A672B3CAE93E1BD1_082A61A00E6F344E_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C3CC3 | 59CB9EBD49788459_FFE123F421294430_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(CN)C=C2 | 8A9ACDC5DD7A6225_3408F33D5D690CAB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC=C(N)C=C2 | 2EC0DE258BBA42F5_1F39F5931D7B9B5F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC=CCC2 | DC43D15BDFD09531_448A422540A5DC51_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C3C(=C2)C4=C([NH]3)C=CC=C4 | BFFEC34A2820E0AD_966581492360B39A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(CN)(C2)OC3 | 7B4403CC8D349A98_4C40AF6AB3D2C11D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CCCCCC2 | A6975F09A77CF1DA_1F51AC6312101922_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCCN2CC3=CC=CC=C3 | AB94F6EE21348B3E_7292603DFA2AB26C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)NNC2=O | E7028BC13404EF60_151B0FA794027650_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(OCCC)C2=C(C=C(C=C2)F)C | 2F59519FBDA788EA_F0ADBC3CA8BDF168_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2(C)CC2 | 974C7AC8EB5314FC_C5114E1FC32A9506_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C(F)(F)F | 35E600F7FAD3BB8F_DCCB7ED11EE8B143_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CC2(C)C | 8161B985C74F1A97_4D0B39074B2F7F37_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC(C)C)C=CC=C2 | C8156B15D76C5D52_9707ED8324CC6D63_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)CCCC(C)NC2=C3C(=NC=C2)C=C(C=C3)Cl | C0036545F8CC8AF2_112A96E663D0F1C1_6031_UN | 33 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC=C2)I | C884614575A3A21A_FD0FF77897759867_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(S2)Cl | 6D3DB20712B3AFED_7AEE0621887A8F70_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC(=C2)Cl)C(F)(F)F | 4EE0E6B2E2CC8FFC_76BEC96B59CD71D4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(C)CC(F)(F)F | D6F504D7EA0611D4_EF7D1F6925530EC9_6031_UN | 21 |
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