smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC=C(C=C3)F | 7A357278705DAE58_E9001D08932B2088_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(N(C)CC3)C=CC=C4)=O | 5BC8AC3BB10A9094_EB4D583C3B74FBC5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C(=O)C4CC4 | 6354B43F9CF43796_E6B6FF7092B18151_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3COCCC3=CC=C4 | F5C0148E39B37212_3760AEA879B72760_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C=N3)=O | 2E90EE07CB74BA1F_6CDA77FBE24A35F7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)C[S](C)(=O)=O)=O | B807A22E741DC105_1B04B9B3A0A3B7BC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(C(O)=O)C=C3)=O | 032E0330382B13FF_EA669B4A9C664FBD_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C4=C3C=C(OC)C=C4)C)C)=O | 3C9B819F3F8F96BC_1939ABBB9B6C57C9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCCOC3=CS4 | 77175A4299BBC8EA_6E08C2C65A26B09F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN3C4CCCC4 | 55C4274BE0C7347C_808AF42E6D1FE98A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C4=NC=C[N]4C)=O | 1C27ED11EA14DCDC_B96536A8B34B0C3A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOCCCOC)=O | 416457266F48514D_F0D8044BFA6FFEFF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CC4CCC3C4)=O | 1128096DB27832E1_5ADEF4E4B388B4DE_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(C)(C)C)N=N3)=O | A674FACA7FFD94F6_76556B39E840886C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=NC=C[NH]4 | 8988797B85528339_7EB73FCD10DDA638_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)N4CCCCC4 | 5FB4B8B5C27194CA_63D7D8006DE10195_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(O)=O)C3CC3)=O | 3749D3153CFAEAA9_F8150DD07164D203_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 0DA330D4E2420FFE_AD80F10F8A0BC707_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C)C)=O | 6FF349FF5738EF8D_5EDC6ADF277E41DC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OC)O3)=O | 5A0E6B6767C122DD_11BA497B93433400_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](OC)C)=O | 958B10029BD0A882_47FF585999B85A45_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)[N]3C=CC(=N3)C)=O | FE0DEEBBE609BBA0_FEADAB039B88E13B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(O)=O)CC3)=O | 396705C7B35E64B1_C1A10BFB68DA8A32_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CF | AD837A0A0B02FAA3_9050FFC4F46D6FC5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC3)CC4=CC=C(C=C4)F | 433E3D6C5F95F1CD_67AB87AF6B0D6DD8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)(C)F)=O | DC3CD6A8230FD92A_69BE6A8CCEEA5D0C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)C=C3)C4=CC=CC=C4)=O | 51363075B1648584_C2389063BD709E99_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CC=CC3)=O | 54A372B0F7696D9C_A33DC3B9F3C8583E_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C[C@H]4C5=CC(=CC=C5)F | 6D51E5C12FA51E34_17D5FCA709334817_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)N3CCCC3=O)=O | DD7390EEAB5811C3_600A10DBC28EED02_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=C(C)C=C[N]3C=N4)=O | BDE5E9258FCFFD18_CA842429D6223F51_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34C[S](C[C@H]3CNC4)(=O)=O)=O | 42FF2A065B9F2CD5_CB11ACCABC1022B7_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)[N]4C=NN=N4 | 6068249A02982174_9AC9E3BBCF18776D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)C3=O)CC4=CC=CC=C4)=O | 0CF4D4905A1573F4_899194A259E8FB41_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(O)=O)CCOCC3)=O | 057161BF7CA02F8D_81B4DD063A300114_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3CCNC3)=O | 52E3AFAE5B2421CC_4404EA9F10B7A599_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(C)CC[S](C3)(=O)=O)=O | 54D2CE165352A04C_C07DE9207EDFF3E3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](C(O)=O)NCC3)=O | E7B8648D047BF313_54995923CF1DFD72_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCO[C@H]3C4=CC=CC=C4 | C9B36C2A892D33A0_4EC44CBADE8D472C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C(C)=O)=O | 25A83E2ADF6E3831_8C87859FBCA3B397_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=N[N]3C)C4CCC4)=O | 90DAF7BD98E03FD7_D0DAD9CEAB15688D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC=C(C=C4)C#N | D4A96F95847061F8_6CE729E15DF236AE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=NC=CC3=CC=C4F | C5C3839697249FF3_7ED4478FBCB862B6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CN=CC=C4 | BF0E73279CF75CBF_7CAC4CB38872A527_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC4=C(C=C3)CCCC4 | 6888E7C1A5899A08_B3E3E76768CCDD1C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3CCCNCC3)N=N4)=O | 1704C627DC434E8C_46F934E6A6535966_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC(=O)C3)=O | 99278E448A54A9D8_61E8DAC061FBC506_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)COC)=O | 3196F4E7ABDEF391_055A992FE263900A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)NC)=O | 793BD5F589844310_C92D7C3856A8378E_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OC(C)CN(C3)C)=O | 1F1DE0E94550DF5E_A0807FBE430989C1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=CN=C4 | F80EA34200106376_AEDD8385B4F52E85_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N)N=C3)[N](=O)=O)=O | A0CF7045E669D99F_E6C4917D016D82D3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OC=NC3=CC=C4 | F455AE4D7D0E8086_1DE22824AE459D02_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)COC4=C(C=C(C=C4)F)F | 987EE04B1E694CB6_C96CAF5C7139052C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCCC3(CC3)C4 | 1B192F16B1BAD962_1850FA3E155FDD37_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4[N]3CCC4 | 8D0FEDF8D362EE13_D1C1D88AF77DEFE5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CN(C)C3=O)=O | 1FB0FE2ECC852026_0D445313B6D8BD67_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCNC3)S4)=O | 4047F6903C248572_2669863B70CB7377_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)[NH]N=N4 | 4F13291DF25D6243_669F4745C31CC7FE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=CC(=C3)C)=O | DE2412F3C681F8D4_75BAA56866370BF2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CON)=O | C0D5B7488F88AA4A_DBB9C166E279A479_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4CCCNC34)=O | A8AA13B77904F22C_999E1D0EBA1BDCAA_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCC4=C3C=CC=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 9EF2868D5DC2AB94_152847D3B5DE8E84_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=C(C)C=CC=C4)=O | BB4BFD47724A86B0_27B9B317FABF337C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=NO3)CCCC)=O | 1741F8D9C954FDA7_BF9467C702DF8682_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=CO3)=O | 483F8DD1A3978C6B_FBF8825CE876A563_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(CC3=C(OC)C=CC=C3)C(C4)=O)=O | 582C4FE49A80550F_8D469C2CFDFD5F5E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3OCCO[C@@H]3C4=CC=CC=C4 | 0C4E56436C82EBF7_AD29C836954DA20E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3=CC=CC=C3)N5SC4=C(C=CC=C4)C5=O | 4376011707D6B152_88283F3CFF1849D4_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCOCC3)[N]4C=CC=C4 | 28E9DB269671983F_C2D9515AF4BA8425_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CSCC(C3)C4=O | 4F58302E1C24BD22_8CB0CE9B3B9068FB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CCNC3)[NH]N=C4)=O | E961D12FA3F8EF01_9D4AF1D66434ADB1_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)[N]3C=CC=C3)=O | 330DD4A4926C9D9B_B279B43684F99FA6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CN3C4=C(OCC3C)C(=C(C=C4C5=O)F)N6CCN(C)CC6)=O | 084EA5C1B2DACB32_2A8366D70B745067_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C)=O | 03DE031490DAA838_B436B8877AEB8EB0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3[S](=O)(=O)C4=CC=C(C=C4)F | 08C0ACFF4580D03D_85FA3AD1383BB215_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[NH]C(=N4)C)=O | 8BB265339BEB893E_02B9FFFA682DDAC7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOC3C4=C[N](N=C4)C5=C(C=CC=C5)F | 7DFA1511249A1B89_092F37E6EB41D769_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN[S](=O)(=O)C4=CC=CC=C4 | EF3B82676E8F444F_02CF4B2E06DA5D8A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3C[C@@H]5C[C@@H](C3)C4=CC=CC(=O)N4C5 | 9641F93DB3F7F701_59DCC0866CEEB180_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4=CC=C(C=C4)F)=O | 8CA09BE14E13B5EE_FCBBB1B378BDF117_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](N[S](C3=CC=C(C)C=C3)(=O)=O)CC4=CC=CC=C4)=O | 5B960A04825A342E_522D842210DD9320_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)[N]3C=NN=N3)=O | 156393F9BB060CCB_6228066EB94C7277_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCN(CC)CC)=C)=O | D1955AADF9AB71DB_B1FA9FEB5BF89589_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(CC3)=O)C4=CC=N[N]4C)=O | 9DA26DAE2D393334_0E7CB17D82DE2A81_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3CCCO3)=O | 9BF392052C9C6BD5_248CDD9A2C7C3847_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3=CC=CC=C3)[N]4C=CC=C4 | A7CCE425C231F2AF_CB90AA90A9205CF4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=C3C)C)[N]4C=NN=N4)=O | 7AE4B7261B2E1D34_D48275E0A175D0A7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC4=C3CCC4)[N]5C=NN=N5 | 1461DA58E424398D_4AD9C4103F26FD8D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)OC(C)C4)=O | 6BBECAF89FCD61F6_0A0BD61123B6191B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC=N3 | D524D9EAC7978DF8_2CF04C5D7E45C1F2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=CC=C3)C#N | 95FB8C6577289259_1D0BFE1781ECE021_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@H](CCO3)C[N]4N=CC=C4 | DE41C28B0F33D3CF_7EC1B39441FDACCA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCCC3F | 6191C55F05A7C2AA_0079B920E7CEC909_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N=[N]#N | FD1DF7E65FA08959_DC6D4F335BF73558_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4CC4 | E39AE88DC6E89354_A0B0E6FCCE290B69_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)NC)=O | E20004558D9FB64B_0EBBAE35AE405493_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4CCNC4)=O | 0E755AF77B5F8719_535B11BD8D2417F7_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(=O)N(C3)C4=CC(=CC=C4)F | 62023E5323FB98AF_5A497A31BA9AC445_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)CC4CCCO4 | EF52187EE26CEE86_107F0E171F51D412_6038_UN | 28 |
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