smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCCC2=NC=C[NH]2 | 037F0D4B6F6AC4FA_B3314B31EFD52328_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCCCCCC2)O3 | 687EA0C9AF4796AC_2CF1F67A31C798AF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(S2)N3CCCC3 | 55704460EEB39ADA_F4F4E1F0915026D7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@](CN)(C2)F | 01877676DB3B2774_64F7712847CF5A2A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(OCC)C=CC(=C2)C | 0A3C4F8F5B381B46_7947358A2D66DE09_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CCCN2 | 823BE8FCA08EE83C_ABD425C3F8C347DC_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | 81EEE87A4599972D_12147704F510025B_6031_UN | 36 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)CN | E96E6F902C9B03F3_DC4A3B0658C51B4A_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2C(OC)=O | 97FDD1EB43EDFB42_76259F4D7C045C79_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(C=N2)N)C | 3380C2D390F39253_6C62512D1BF5587B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)CF | A238890E1F37713E_F183F5B58079C53F_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CC2CC2)CC3 | 6DADD3C9B3F97BF6_C24248228CE104C1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=CC=C2 | 34914D4D3C51D73A_1C5B5F563469F5A1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C(SC)(C)C)N | A82F6462C71D2649_4B77B7E171E389E9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)COCC2=CC=CC=C2 | 9E96CDCF138E0616_9877467AD9BBAAC3_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=CS2 | 7C0023EFC77ACDC5_C4F51B078D785DA2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C#C | AB9826122F6FA70C_8BDDF8EE9DB7BE78_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCC3CC23 | A7F8AF1746985414_FAC605A6168C9E67_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCOCC2=CC=CC=C2 | A2194422109399F0_1B82C7A9B4515151_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC=CC(=C3)OC | F4F02E38B84FF35C_E1643FBD376DA325_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3(NCC2)CC3 | 841AB331E0472714_7223CBA443CF55D9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3(C2)OCCO3 | 2049D241703A9C80_017431F9792B7547_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=C(C=C2)F | 079D0BA6AED58B29_E09FC7D8DA6471FA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CC=CCO2 | C3E60CB160C9D5ED_29D1D6B578C31996_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)(C)F)N | 44CB1C804FF20135_A83603F68C7DF17A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(=O)N2CCCCCC2 | 72CA88B899C4B440_DA9EBDEF9BF7A8AA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CO2 | 51E8CD5BCFBF45BB_B7AA2F2CF3A5CB49_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)C(F)(F)F | 362F1D85527B994C_AD854342019C3B3E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCNC2 | 647F37380040FF25_FE35406CD84D94A7_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COCC(C)(C)N2)C | 57CB56B7D947799A_8C5996348F633369_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CC2)NC3 | 92E81DEFBA34EE37_B39B842CCEDFF654_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=NN=C[N]2C3 | B867CE8E41383177_FE7A94D6457D68EC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CNC3=C2C=CC=C3 | 9B76881581B1440E_9A7FE7B598CE336C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=NC=C(C=C3)Cl | F09D650A7B28A16D_8478A5762B6663CC_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=C(C=CC=C2)CC3 | F836E2BE2959E006_6FA1B2FD2E353C8E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCCC2(F)F | 134F8DF1FAAD5743_C9F0FFB58DBFA36D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(Br)CCC2 | 8C4EE0454C27C482_1D07BDD22436E68A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)F | EE7BBC057292E142_05D6ADF7FD9676E9_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3CCC3 | 9F3D20B5AB37C8B9_C1263008FB798050_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C=C | 1F136D7FB99D715D_1E89C30A1CF74432_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(=O)N2CCCC2 | 2333E7E4003D8FC0_9150FABBFF88AF0B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCF | 24EFAF2EA186900B_893B3059F14DA5D8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CCNCC2 | 3772DCBD10E1DA2B_CA8206A0F52AD0E9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC(=N2)C3CC3)Br | 06C58000C8924FE8_411B2FA0FA2C79A8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C2=CC=C(N)C=C2)CC3 | F869EFA2B97B571E_784D5418E7D63A4B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNC3(C2)CCOCC3 | 4A0AB459EF107320_525D8959805C54A9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCNC(=O)N2CCOCC2 | 30F876C02C0C324E_2BE9CE732A3B2335_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CC=CC2 | 3B3E39F2EC89FB74_700069CA43A0C1E7_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)OC(F)F | C2CB3E173FE24067_5EC7980AD985A899_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CN)F | D58F0D350A34F35F_1E8176BD3C11D0A8_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)C3=C(C=CC=C3)C(F)(F)F | 44B5DBBD963F1754_88AD9E76006B1F64_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)C3=CC=C(C=C3)C(F)(F)F | EBBCEDB9A7ECFF73_08D79FF2D8F6EFF7_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(OC)(C2)OC)CN | BD91F5C46CC46A93_8A4CFD23E2AFEBDF_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)C3CO3 | C6E5F78B94003AA6_BBD0F7C6253B8AE7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCl)CN(C2)C3CC3 | 428C334DE6E1AF12_EFCBD0A3AF551607_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C)(C2)OCC3 | 230C9F8CB6505E85_DBEA67A68FAF9A7A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(C(OC)=O)C=N2)C | 9F1D08617992DADA_A931A52BEBAB2F73_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)SCCC#C | CE3343581DB5BCC5_F291B46C0546F2DE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(S2)N3CCOCC3 | BCE1987B09947A6A_CA12DC9534A73BAD_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(=O)N2CCCCC2 | AC1DCB8673A60B39_889A35EBB5994479_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2CCNCC2 | CEE61E72FDDB1008_3BAE622D76B440D4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=CC(=C(OC)C=C2C=C3)OC | C2292D56AC4BFD88_6500DF975411DF06_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NSC=C2Br | 70847BA9FD707D3E_2A4F3682DA214220_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)(F)F)N | E2C528C79FCD0B63_866AEB905A54C482_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(OC)=O)C=C2C | 783E219639F11B06_8FBCD773F837E5B4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CNCC2(CCC2)O3 | 3381F258D8E0AA22_C23F08D89B1FA4B3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN=[N]#N)COC2 | 0292A11D3A46439B_2208339725054862_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(=O)N2CCCC2 | 4EED0AAAE7DFA859_6553E5D50133FF83_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC(=C2)Br)OCC(F)(F)F | E5EB2B028E531524_B171DC5811F09279_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CSC)S | 5B7562D2ACD7C68A_8D866A979637F80B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(C)(C)C | DCFEA3ED5AC95744_509308D484BAAC79_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC(=CC(=C2)Cl)Cl | 42D86CFC9AF9D628_B921803C70B2D271_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CNC2)CN | 45CD71A04A2FD98A_826DDE35A05F613D_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=CCCl | 59263650C25E553C_5456792864DFA4A7_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCCCO2 | 72C338A26E15A6C7_AB2D870E75AD8AD1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2CCCCCC2 | 92C714E2858C0A0A_D6444172B209BED8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)OC(F)(F)C(F)(F)F | 3A2BC34D7E4F45F8_61853D022B08451D_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23[C@](C)(C2)CNC3 | 279DDF048EF20D4C_C450511AE75C87D1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(F)(F)F)C2=CC=CC=C2 | 9EF879D022B1BB99_0E11B739EA75ED68_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C]2(NC)C[C]3(C2)C[CH2]C3 | EAB5074D1F49C2E8_843DD1B3C9DE770A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3[C@H]2CCCC[C@H]2[C@@H]3N | 76B3875664B749FC_BE40DBDCE179D664_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CC(=O)C2 | F78C13898790EE21_9CE7DE206D9519E4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N)N=C2 | 21154DF7126C8804_E3FC4B0FA6B3AAC4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)COC(=O)C2 | 85722C97B271E651_C6B230C91C7A9313_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@@H]2C(OC)=O | 68286C2DA3D8987E_D7A3C7D95DAE7882_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNC2 | 2E7E0ABCFA8B738A_5FEC91EEEA0B234C_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2[S](=O)(=O)F | 5E3123A1DA871E19_69D326E240439E66_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)CCCN3 | 85E802E34F1EADB5_DA9A03229CA4DA86_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC=C | EBC97D171EBCAE43_87F2C70B4FBA2803_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=NC=C(C=C3)C#N | 8EB2DFB426480682_90720F5301068AFC_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2CCNC2=CC=C3 | 6BFA730783F3EAD7_E4E2A1DD7F0897AC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C([N]2C)[N](=O)=O | 606F9F370616E943_0D1CDB6491CDE064_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@](CN)(C2)F | 6C90DAD5E48C7F2A_58ECE1D27EDAEFFE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CN)C2=CC=NC=C2 | EF72B1CD78A2FFC8_A12F76D4F4F6E172_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNC(C)(C2)C | EF05CE681332BD00_1813171447062562_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(Br)SC(=N2)CC | 5F855C85CE2D6CD9_DB82F39674AE3F06_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNCC2N | 29255B3E0BF33103_5A0E1427C68E74E5_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H](C)F | AFAAA82AA2DBBD09_6AF375D626C9B593_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OC(=O)C=C | 240997712F275209_3287DDEBB1473A2F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC(=N2)C)Br | 6195D8BCBB0C2DE4_EAD1D6F6953E2015_6031_UN | 21 |
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