smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=NC4=C(C(=N2)C3=CC=CC=C3)C=C(Cl)C=C4 | 20F76A0C76B71621_63B25302AA54E7F9_6031_UN | 32 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC=C2)I | C884614575A3A21A_CFABC0F6325FED3B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3C[C@H]2CC(N)[C@H]2C3 | A42189E3616D482D_ADDE77DDEE3A60B7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@@H]2Br | D53EBE0C1884947F_2F832D422896CD4B_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CCN)OC=N2 | C598A0C737B2C6CD_2A847D935E97C985_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC(=C2)Br)Br | 2DFDA9A111D2E1DA_F3CE04B797709DC1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCC3(CC2)OCCO3 | 2768B4326BB20F67_5F5E36A6084EE694_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)C)OC=N2 | 5EA5757E133DBA7A_6DD04BF7B398B7B3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2CCC2 | 3A388FC3544A1B38_654331E0FA6F391D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC3CC2CCC([N+]2(C)C)C3)=O)C4=CC=CC=C4 | 26EE4C15E678F442_9E9A9D203D6AC44B_6031_UN | 32 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)C)COC2 | B46E1D583BD1096B_59A7A908C426F97A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCCC23 | A1785D84951F162F_CB465F98D4C7D792_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)N(C)C | 43A1B1E2D8B472E3_EE331EF84FF0E7EE_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]N=C2CC | E850A0A23153DF07_7BC08CC04F98D2FC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2[N](CCNC2)N=C3 | F1F81EA2D7AD9484_1F33B03B7E1D811D_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(C=C(N)C=C2)C(F)(F)F | E04C336A56DC85E7_B563549722177770_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@@H]2C[C@H]2CC3=CC=CC=C3 | E55119B04950E02D_C9C43327658CAA07_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C=C2)OC3CCC3 | 55BEEF658D37B791_4F98E7B160B8E2C1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCC2CC2 | 18FB443EE7C68CFA_85EB2501735E1221_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCCO2 | A9F29A6610778506_D139B63AAA31112B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C2C=CC=CC2=C3N | E35CA8D8FBE7A891_B3EED90D9ED6B188_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CC[S](=O)(=O)CC2 | F19667BCF7D7F17F_2D85EBCAA926DF67_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC3=C(C=CC=C3)F | 7FD103747E3701A8_7927D4CFF97025A1_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC23CCNCC3 | 9B9D8C681061E78E_C33E8C42B2E80BE4_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C(=N2)CC | 961BB2ADB69563DF_644C52214356ED50_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C[N]2CC | DE2E9D08FAFFCDC4_770FF88A97282D2B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)CC | 132B457C62253DE5_BFC59F6A5B19970F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CN)C=C2 | 22F871B15D21355D_4FE92D4F7E529C15_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C3=C2COCC3 | 9D13CF4DEF2F6981_BB79A5F4C9277311_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C2CNC2)F | A7CF47C1C077A8AE_91033D8F038C91FB_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)Br | 177C1EB568B9A8E5_8144844A645F5FED_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2N=CC3=C2C=C(N)C=C3 | 4DD36A85BAE88BEF_ED991AE458D4AA57_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C3CC3 | 303FB0B5A0EA4CBB_4AC78FCA1109AB22_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C)C2 | 7E68F742909B5662_8C1E1A554A3D0628_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=N[NH]2)C3=CC=CC=C3 | 52F500A991B468A8_AD401464B6108AE6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC(C)(C)C | 150D6A1592DDB558_421178DB97CE47C9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)N(CC)CC | 933C511C69EE86B0_9998A16C97349459_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)Br | 236CA7920A2C1432_083DBDD5EB6A626B_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=O)C(=CN2O)OC(C3=CC=CC=C3)C4=CC=CC=C4 | 4B2009DA0FCD0A68_09AA4CEE1F246AB4_6031_UN | 34 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=N[N]2CC3=CC=CC=C3 | CB08E11DD0B73296_EFA19102DC5D7200_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](C2=CC=CC(=C2)CN)(=O)=O | BDEA8A4440EBF081_AD84438585905662_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CNCC2 | 30F885C07301C216_51D0E8E9E949C875_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C(=C(C=C2)Cl)Cl | CABCE9831D8AE282_F2668E5D543A9E38_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C2C=CC=CC2=C3N | E35CA8D8FBE7A891_9B155525D1E1F44F_6031_DP | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(OC)CC2 | 427C1C6DB4559163_02A2868893874C82_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCOC2(CCC2)C3 | 2E5E67DD66491909_60D9F5E38FD7C467_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C[N]2C3=C(N=C2)C=CC=C3 | B957B865A923D074_F2BA51E7123BE24E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2CCC(N2)C3 | 4BEC01786C75C588_B3CCF6EE0C00661F_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC=C(Br)Br | E33099A54415B0DA_4F4F317E1E98556B_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)COC2 | E48575FC1254B0B1_AF87F3932EAD5175_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCCCCC2 | 08EBD97E195EF1F4_E852B68F48763DFF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCC2 | D3094C09143CA314_F98EDD31FC969213_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC=C(C=C2)Br | 43EC07161740D2AD_D7C5E00450F5A3F8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](C)N=N2)C(F)F | AE7D15C1CC6DE1C4_C840648E39C849F8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2SC=CC2=C(OC)C=C3 | 71D0DC69811DD307_35F652497282EF5A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)(OC)OC | AEC71D6B664EED45_6361074F6A02B591_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCCCC2 | 5BCA20AD21321317_2D69A6CC59209CD7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H]2CCC[C@@H](C)N2 | 138498722022D73F_AA207926092E9C65_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCOC2(CCOCC2)C3 | 7157DAB1C13B7D70_918A8514E5A25025_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C(C)C)N)(C)C | B38EC079EC1FCB27_DD1D8FD594893DCF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2)C#N | 4AA952BA0F440D45_FEC60594EBCE585B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3C[C@H]2C[C@@H](N)[C@H]2C3 | ECCA73024D8A5F1C_4B799C886A7945BA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2CC2 | 2C5458C6D3263229_01ACC797EDDA0BF0_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2CC2 | D732FA64CADFD101_814A0AD25879887B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)CC2=C[NH]C=N2 | 34D015E57A17E49E_0A1728790CD8CD94_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C[N]2C(C)C | 2DDAF8E4F5F06566_E8273A3C5287A496_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CCNC2 | 2E042CDCC1448264_EBD6B6353A20F9D9_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCOC2(CCCC2)C3 | DFC42B1168690D02_81494308F4B9BCAA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCSSCC(OC)=O | F4826B3F85A38A26_13D2912D8A85884C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCC2(C)C | 2772042DC30025C0_F401629250F1B86A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CCC2=CC=NC=C2 | 281CD5B8AE07F87F_61A1F358E80491C4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2OCCNC2 | 2015D84DFEEB78C1_49B05C05E5C0F79D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC2=COC(=CC2=O)CN | 9BB6F35579E4BF81_91FF035EA88708DF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)I | 72AFDFC0FF8C17EC_87D6BE4C75709373_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCNC2 | 61ECE0E7E8EA7676_1CF15FEDED37555D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C#N)O2 | 84D7F099E8602628_5A891C87A83E06F9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C3CCCCC3 | 4C7A9CA2FEC62754_364D86E73705FD9B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)C#N | EFDE2C732ECAED87_795268F6D20E2070_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H]2CCCN2 | A602334E6B5D2504_C2D3DD53DC683574_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CO[S](=O)O2 | 0E818EC32407D97A_676D33AB80239A45_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C)C=C2 | D702270EA59A7BBA_51B79B69C4F82582_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=NC=CS2 | 8911C090A3E3B07C_7CB2F215C938BAD3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)S | 92D459B1A0AD36CF_08F6433DE8E26F8D_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2N)C#N | B6FC05B93719FFD7_5383F40A4087F727_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNC2)F | 6026C74D841A2653_EC4513475E9170F0_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCNC2 | A14E085DB3361B9A_10F70132B6976ACA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Cl)F | F62F7F6036ED676D_6A911EBBF8016968_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCSCC2 | 7263390933510F8D_335A1D88A36460B0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]23[C@@](C2)(CNC3)C(F)(F)F | D1F78EEEAD352F8D_9942621377171D5A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CN2)C3 | DECC27D43715E007_9644F6A2DC92CE62_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC[N]2C=C(Br)C=N2 | 2AC748941FE6DD79_D4B376D622F4030F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=N[N]2C | D5AD09F1883E3CBE_8F470A240BCA8C3E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2CC3CC3 | 3CC158D17EC9C5C0_79F6F1B89A0246E4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](N)C2 | 1F5079F95B40254E_75F33416AEC84F2D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=NC=C(C=C2)Br | 6DC24F7D6B1D98A9_BBF966769EBC2A4B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([NH]N=C2C(OC)=O)Cl | 69D585F1B01C26AA_2ACE0DA903B7A820_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)B3OC(C)(C)C(C)(C)O3)OC | 0D9A98C499E9D63E_4787839DD6B3C69E_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCCCO2 | 05E01BA749D1F7C2_92BFB54F5BEF35F5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C[N]2C | CD4EFD196457E505_48C3EE17A5F39FE9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2C(C)(C)C | AD3B66CA09082A86_E948F0843171FCD3_6031_UN | 22 |
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