smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCNCC2 | FD4EA073EC2CCAEB_2F0328927100D91B_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C(=C)C | 4EBA1D1314C31634_D56AAA1C13742FD3_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)CC2=C(C=CC=C2)F | 3E05E4020865C374_B18E75A363214356_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(OC)C=CC=C2)(C)N | A492BDF07D95F5D1_BB8AA9BA383201D5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CO2 | C25B99FFDCAD7064_752C2037DA272CC6_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CS2)Br | ABE413178EB09B0C_2E06CBF60617C811_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(N)C2 | 9C42A8F7E9BF16E9_B0295B65185F2B46_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCC(C)(C)C2 | F00E93A48E10704D_E0297D540268B6C8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCC(C)C2 | 049019D271AD3F6C_67A76AAF2BD233A4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3(CO2)CCNCC3 | 5D2EDFE40262D613_FA4EC4B2B36F3A07_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2(CCC2)CO3 | E12F5877D562C8AA_A731574944BE73C5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2(CCCC2)CO3 | 9655FD521B188E71_85829B001FB32DCD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(N=C2)S | 80968ED750DC7C07_EEEF752A358BD6AB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNC2)C | 30F885C07301C216_4E12EB91ECE6D5B5_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC(OCC)OCC)CC2 | 2EF64ED51B8FAA55_69C764E4DD11FD6C_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[N]2C(F)F | 4D52EDDA8A1189FF_C72038D48F213339_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3(CO2)CCOCC3 | BF2D58EA77F31623_E69B871D0F8AF00E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C)C2=CC=CC=C2 | 084623F811EA9EE8_9EB1E655E961F83F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2C3CCCCCC3 | 5BEA337FE980A8D0_F03CC43FF33FB1EE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)C)Br | A5A806D56981FE98_42D48B5A4BDE0EE0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(NC(N)=S)C=C2 | D213CFB50311F2B0_F73D07CCDC6F0A38_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C3CCCO3 | 681551ABA653CC2E_20DF50CE57DB29F3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CC2)C3OCCO3 | 23CC64F5FDEA0AEE_62286C79DBD9C49A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCN2CCNCC2 | 1E25A70D0A5C113A_B98F114E8164EE7E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC=C2)C(F)(F)F | 285221E9BD0363C4_56A9BFE86133D262_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2N(C)C(CC2)=O | 1F5826EC64B9E83A_02612673829EB11B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2N=CC=CC2=CC=C3 | 190D256992BE3E6D_E1E703137427560A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CN=CS2 | 22A6DE5FB45C94C3_551657C4741E2045_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CN(C[C@H]2C)CC3=CC=CC=C3 | 2DBB4A738B18CEBB_C3F2F28CD75D8A76_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](OCC)(=O)=O | 49F13C66E9CB06D7_504765DAC7137C63_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2C3CC3 | CF8A997C2D0E7514_FA9DA5C410081945_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=N[N]2CC)Br | 37E1AD004ED46D1B_A4283ACEFFD1A5B7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=CC=N2 | D6B7A3676593B60B_4B0A2ED41ED31CDB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Cl | EF16194C15995ECD_419CC3945BA661F5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(OC)S2)Cl | DB1623EF5934E1DD_86E316F225041030_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCC[C@@H](C)N2 | D150DCE6011F162A_DC9005B3564ABEEE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=C(C=C(C)C=C2C)C | A06767A8013A22EC_7FC8630943A78D75_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2Br | 4F476B5FAFB6FEFE_04DE2C98A32E87E9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCSC2=NC=CC=C2 | 94EBAF4C4CF5F6B9_B71EB2CD20837C10_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)CC2=CC=C(C=C2)Cl | 4045053D7FDC9227_E824B178A517E4FD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCCCC)C | B8D908F8CC79609F_F8CE8DF6D8566559_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2NCCOC2 | 90EAFFD81850FABF_EBD6FE7CFA9BD923_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=C2)C(F)(F)F)Cl | 3AEA37B6FBEC15F9_EF2057FAB30966BC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC=C)CCOCC2 | 188A26DA66259B29_01B473CC24AE80BD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC[C@H]2C(F)(F)F | 5094400A501F5997_7D1B22A9ECFE561F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=CC(=C2)C(OC)=O)N | 764C31A74BB044E5_D70B6C83025A57ED_6031_UN | 25 |
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 | 6986AAB1ACDEDCFF_5F35A9E6B127B28F_6031_UN | 35 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(N)C=C2 | 73332BAD9A74570D_CCA3C7B88AE04166_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(OC)N=CC=C2 | D668FD68092B9A5B_9842B7679D89AC18_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(C(C)C)=O | 3634E8C65269D3F0_A9E6A2460B07AFF9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNCCO2 | 487D9D18B53923FB_36E62C00C7829E62_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CSC(=C2)C(OC)=O | F6C52429EB52807A_9EC4E7CA90209460_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=CC2=C(C=CC=C2)[NH]3 | 9AE770680E7EC45A_E0AB2B873F3CF055_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C2=C(C=C(N)C=C2)Br)C3 | EAB3A68C431B902A_E4EAE61333C073D7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC=C(C(C)C)C | 405A1F13559EBB61_CC78799D862B0B5F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2=CC(=CC=C2)N | ED29C064638AFDB8_06577FB2E1DAFAD2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C(=C2)Br)Br | B409753326422901_556012DCA4EA446F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(OC)N=C2 | 3C096E1BC0E2E208_C0F2282C8FC41E09_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC2CCCC3 | 19D71CBB0E4B0DF8_226496B0EDB018F8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC3CCC(C2)N3 | 9E750339F07F1869_23621ECF55175EDA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2SCCNC2 | 7E2B88F263867AF4_735350D0B669731C_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C=C2)F)Br | 5B7F73A569D4A6DA_47DD60BF426E410F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C=C(CN)C(NC2=O)=O | DEAB3A16069AC40F_83235756E5F65436_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNCC[C@H]2C3=CC=CC=C3 | 1470BC20E83F0B14_C45C80B704265931_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCOC2=C(C)C=CC(=C2)N | 9484861F3012FE68_1A4C96CDDFE8769A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCCCCCC2 | B05C01BD34551E5A_597EA73DE566ACA5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)C(F)F | B12FA41548673D47_03BA4DC252FCFA7E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(C)(C)C)O2 | 5A8575D769C7259D_C7A0F3D0AA73CC0B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC3=C2CC(C)(C)CC3 | 5629439E49581ACC_9441F474FB7613C4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C(C=C2)C=CC(=C3)Cl | C361B512A75C5A71_D39D30822045EFEB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(C)S2)OCC3=CC=CC=C3 | 83F19738DD0093BB_746FC697FC3C8C98_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCNC2 | 1E79C26447457466_0876FCEF22708417_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CC2)CC3 | 45FC982A2C8B20B8_DCD047827D052235_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](CC)NCC2=CC=CC=C2 | 783201B69779DE4F_7B322B10DCFD136F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2CO2)CCOCC3 | 80FEFDC93DAE8D12_2D21E168C2A13C11_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CCSCC2 | C8BDCBDDD339B5DF_1ADA65ECEC5FA466_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)C=NC=C3 | 80E68BC90707B63E_4703EDA168C775E8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=CC=C2 | 9041791CD324833E_C2D0B09C2B0F195C_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3CN2CCC[C@H]2CN3 | 55FD0794BE40D628_72A49C7FBEEEAAF9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C[N]3C=CC4=C3C=C(C=C4)[N](=O)=O | E1DE264729C1B60F_0E4201A9FACCB7D4_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=CC(=C2)C | 91727BA491A1BB53_1CD25E36330245FB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC(=CC=C2)F | 9B4E6447142D0B3A_F57D3CE385E723FA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC3=C2CCCC3=O | 5C4B2DA279487D7D_DF7F9F988FA3E89C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(SC)C(=C2)F)F | 3692F7D2DF116DEA_201DB1AFAAD10511_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CC2 | 6F9401A05F6FF1F4_A32999E7ADD6226B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCNC2)N | 31EAE5251FB6B542_B225D88E9EBD8AFF_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=NS2)Br | 58E79F2D1E1C1BFB_636F53D344E34653_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2CC | 95DB5AC64D1E660E_F62290BA5871B4AA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(C2(C)C)CC3 | A9A5FECDB640DB85_8D63B2D9293896C4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Br)OC3=CC(=C(C=C3)Cl)Cl | C382E0E8A627A8E6_8C9B1C9F6A120FC5_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(NC(C(=C2C)C#N)=O)=O | DE8ED4C3B8338958_437591F1A7FB79D4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]([C@@H]2[C@H](N)COC2)N=N3 | 91D9709BAC14BFEF_F4C6F356F87B4B50_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCOCC=C | 60D569A326CF70E4_79D258E861B39324_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2[S](CCNC2)(=O)=O | DABEFF22F59ECD70_B12CF471A9509A1D_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23C[C@H]2CCC3 | 4FCC77BB088D95A3_B3947FD5BD250E95_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC#CCC | 1523566C00D7B048_D80D978AAA2C8E6D_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCCO[Si](C(C)(C)C)(C)C | 74A45448CFAED1CF_4232D5AE08A15BB7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)C2=C(C=CC=C2)C | 9F93F3ACE922C671_76B07B57151BD979_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=NS2 | BDE112AAA64DE22D_CB665EE2811B271C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCBr | 42B43385B9723916_8F9F473F5FA0613B_6031_UN | 18 |
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