smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCN2C=C(C#N)C(=O)NC2=O | 4D1CE86A37726150_C56D265875C4C233_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CO2)C | A35CCCD15678D900_2DE791C99D61B7FD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC(N)C2 | E59725CE6264F2B7_719BE0498013CFC4_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]([C@@H]2COC[C@H]2OC)N=N3 | 38955B1E35C5F7C7_89448A77D560D8F8_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCN3C=NC2=C(C=CC=C2)C3=O | BCE808992302FDDF_4EACDC64C75B3C20_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C#CC(F)F | DB8FB46A892443B5_22D997E0B61848A5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC2=COC=C(Br)C2=O | 4E6154B4D75F6236_4A3557D8BB5C0C8F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2COCCN2 | 4DA24BFB7EAF7914_174E237F4DC8DE87_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)CCF | 62C3F642B4CD11AD_311D55D25FB0C252_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCC3=NC=N[N]23 | 2CF5DFA5DEA3A3AD_C34D5EF78A79A9EC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(CN)[NH]2 | B0172B3C24E4FF59_C5C6A7738E93C89B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CCC)[N](N=N2)CC | 29F7888556FF2A95_264C6219A3457724_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC=N2 | 4223A9AA59751FCF_E084B1A1BE3B2D7F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(N)S2 | 63BFCC264942169B_8D2343AAD765826D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)COCCN2 | 787A48ACDCC27B4C_9A865234B73A41FE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(CN2)(F)F | B4DA3279C4900A96_258DC5DF56FE9C26_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)CC(OC)=O | 39F41FDD8F9DF94F_D4ECDD6C0637246E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(C)C=CC=C2)CN | 09A2CEAF8993F6CA_5BEDCB1B92C8B56D_6031_DP | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C[N]2CC(F)(F)F | C1EAACEAF430FB15_BDF8B990396F95C2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC(C)(C)C | B55B5A9996E577C0_F94F9AF23EB73778_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2=CC=C(C=C2)F)CCNC3 | 51A9663A559F8E4F_5E1A0AEDA604B7EB_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCCNC2 | 56C9FB156970C72B_4CB57F89CAFEEACC_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CCOCC2=CC=CC=C2 | 2C100ED511552799_F65CBC7ACDEE33E8_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(N)O2 | 1BAD8E782E643157_77428959F7416B9F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=NC=C2 | 49D7081D2A204515_E8CC7073BBA97347_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)NC4CC3=C(C=CC=C3)C4 | 3DDE56E52D3DD52F_7D939BCB1CE363A4_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)F | FDBFDEB2C834AC86_43BE6586984E18EA_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CN=CC(=C2)C | 169CBB899189C996_2400A5DE999902E0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CN2CCOCC2 | 99CF7E10FCBE9799_9987D0E7CB437B59_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](COC)N | 30426D4CE06845C7_E0AF88385CF44541_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)CC(CC2)(C)C | 7C1782AE8A5876E2_EE7F3DE2697A6CB7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2ON=C(C(OCC)=O)C2 | 616883EF213ABB05_C43FB734D4923ECC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)(F)F | B090C7C4E38A27B3_3FC2798E6DD50B9B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(CCC[C@@H](N(C)C)C2)N | A5700DB8FF664B77_CBB78BD7E5E2DCE7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(SC)C=C2)Cl | 01BB745F3482F105_B2603E51BC3AAC47_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)CCN | CC4711C84F13C03D_C1DB087C93BD7773_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(N)=N | 507F56563A965F12_BF4FC50EFD5BBDF0_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CCOCC2 | D7C547B9AB2843A5_4DE3D105883970FE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CCC2CCCCN2 | 71D1AFDC98DE03A1_50A49860B4C64C5E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2NCCC2=CC=C3 | EDA5665F5BB3C322_55157F751161DE68_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C3CNCCC3 | 1CFFBD57AD820960_FF923FA346943BFC_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)N | 3DA455FE6E496BF4_5157772808FFC266_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2F)Cl | 43C6D06E0ADB9234_27CE6E9F630936EF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)NC2CC2 | C52A7FB43EEAB008_32F4395E0D28762F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CC=NC=C2 | 2246EA7AB2BE9AC1_DD84948D3C830A99_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=C(C(=C2)Cl)Cl | 3A9FDB59A6455EAF_DA3B69FD87AEF3FE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CCNC2)(F)F | 97A61ACF9821229A_2D5B1564C06CE951_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)F | 8F681B0477D62270_7D254B8689956FD9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)N=CC(=C2)Br | ACF44C091D490E09_7A267F8783A9D9FC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCCC2C | E8B9D9E48B28EADF_D883A3F3510A68BC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(S2)C(F)(F)F | 908E8EC8204F5A22_CDFB722DF5D7541D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)NC(C)C2=C(C=CC=C2)F | 5352EF351AD925CD_D21111A0712D3A5B_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CC2)C3 | D1D6278010AAA49C_09C87320FEEC142E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=NC=CC=C3 | 1B32C07A26559285_7CE4DEF17AD4777D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)OCC | 349B7FA80BF09066_8A6E636E35F555E8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(O2)C3=CC=CC=C3 | 7A81D80810D6C0FC_A101AF012D5AC6E9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC | 72697AF2CF2DD5A0_969117575677B062_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(=CC2=C(COC)C=CC=C2)C | 1A88BCFAF1786F0E_91BA88AEE76A4F64_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=NS2 | 214F714029293055_48AD2D75BAAB3B96_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC(=CS2)Br | 8A57294DCABE1504_3B8B62DB47DA3BF4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)C(F)(F)F | B88B198F7F3680D4_2814288E8DAB29A8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=C[N]2CCCCC2=N3 | C0F94F2BC98BF551_02885382A532A0B5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)C(F)(F)F | AD207EF2278FF092_6CCC3363C9E87AA6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CN=C2)F | FD3659914CC2D48F_BEED8331311A278A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2C3=NC=CC(=C3)C#N | 4ADA8DEE29EDAB53_31399D84F87E29D7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=CC(=C2)C)N | 47E2E407A4B1D52A_3CF30E64AD461B45_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(NC)C | 544CFA1631E02BD0_A0F862811EC285C7_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(N(C)C)C=CC=C2 | 3FDA255B530FCCDF_362ACAAC30E97561_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCOC(C)C | 8D98DDE4915614F0_108D38AF1BCFEE1F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C3CCCCO3 | BDB5857BF565AF2B_F822F4420F7F2AE0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC=C2F | 80839ED1DA888A65_40B408D6F325AD08_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC=CCC(C)C | 1A8BC5C259C5E36C_D9EAEEB18D31DC3B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C(C)(C)C | CE2292C764E9591B_8793D6C78087A4B1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=COC=C2 | 4282A4B15C9DCB55_A6F0F97117159DBA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(N=CC=C2)F | 707B8A7EA68AB1BB_3BA2230AF73A06FC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=C(C=C2OC)C | 2AC89BFAF2D1071D_CC649F7748BB3E39_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2CCCN2 | 18F1578268B31F7F_0E420FE59221C15F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(C(C)C)CC2 | 6D19A8941E5592B3_0B8547780EF9CAF4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(S2)N3CCCCC3 | 67C6569D4F5D119D_5021E417A54722FE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=C(C=C(C=C2)F)F | 3E0F47E2030DD013_6E1A97B18AE61899_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2=CC(=CC=C2)Br)CC3 | 26B45FA085D1F8DB_F7CFE720C1116245_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[N]2C)Br | A5FC9D592DA61C31_CE59EC4036C0B310_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)[N](=O)=O | EE9B4963B89EF8ED_2D3DC38084D11E1F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2)Br)F | 45D57C891284F298_5A9EB6EC90070D01_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C3=C(C=CC=C3)Br | 4EE6326092E42CDD_E1F02825C66CB033_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[NH]C3=C2C=CC=N3 | 663E29DE5532A8B2_3198A35D6B054E17_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)[N](=O)=O)F | 3333DD48DFC3472F_862EDFA77DA813D0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC2=CC(=CC=C2)Br | 6C48A041936250E6_B47AC922CE674A9B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(F)F | 14CF34E44902BAC4_5C7A9180CC3B61B9_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CC(F)(F)C2 | 8A26AE8C8F7ADB88_364A5EE061956723_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(F)(F)C(F)(F)C(F)F | 2DC3551B18A1A783_869B4D0EE8DDEB88_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC3=C(C=C2)OCO3 | D09622320040FCE6_DC91EBC10C1A0C30_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C)CNC2=C(C=CC=C2)C3 | 0B7A74326F47209F_6B401537107C36F1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC=CCO2)C(F)(F)F | 850D9EF122DFF7E0_6BF99B8FDCFDF52E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23CC[C@H]2CCN3CC4=CC=CC=C4 | 0F7F080BE6749A2A_33C7EF8697B8636A_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@@]2(C(OC)=O)Cl | B91F965FB5236878_EFE0FC7E08C5D996_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23OC(C)(C)C(C2)C3 | 0F550D58623AFD21_E83DE1D26B86D3EC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2NCC[C@@H](CC)C2 | FC3340183DDE2787_7E61A995F0A7207A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(C(C)(C)C)C=C2)N | 6728622EEABF84EF_117370BBDE057E15_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)C3=N[NH]C=C3 | 84964602A02D9AFC_A57FEA6372C4213A_6031_UN | 21 |
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