smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2CCC[S]2(=O)=O | 3A6C9922464866FE_E4BB00A086AE6DA7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2C3=CC=C(OC)C=C3 | 9DC8BC62F2F5D674_6D90B9D6293AB5DF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CC2(F)F | 0B99EDA0166CCBE1_A669B990CC10449E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2NCCCC2C | 30648F5F90CB2BFE_B5E2D838D920D6B8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2CCCCN2 | 3F356AB2539FDD68_46E31B0AB4703A49_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2[N](=O)=O | DE3B92BCB65F0EAE_217B823203CA94EE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(C2)C(F)(F)F | C4343F361E40731C_EBA86E45E3FCD85E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2CCNCC2 | 90F686774037E462_C6B7F53BE69A6384_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C(=CC=N2)Cl | A345389E511774EA_27EE1E9A43E37DA0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC2(Cl)Cl | 10FCA4F61057B0B4_581398C5BF0BF0E8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC2(C)C | 3372A8E946CFEF64_9D3BC7BD3B365827_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNC2)C3=CC(=CC=C3)F | CD4C013A1712984A_8E4C8CA0EC424477_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)[N]2C=CC=N2 | 0A2F546579846EFB_B6028047B40A245F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CN(CC2)CCC3 | 42B7DA249A7F6CD2_EACE31881161F36B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2OC3=C(NC2)C=CC(=C3)F | 7842D747ADBFFBA2_E020EB7D66CC2A88_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CSC=N2 | B66E4BBBF40E4D3A_851ACB5878CAFFB1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C(OC)=O)N | 364796CC505ED44D_99E0AF39F9706408_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC=NC=C2 | FE1C1A6B0755E085_4E2A7FCF2614C5B6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@@H](C)NCC2 | 010A693C3F4EA2F9_8169998933A4FC8D_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCO[C@H]2C3=C[N](C)N=C3 | 881C883EC69F70FB_F905A073720EAC0A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2NC3=C(OC2)C=CC(=C3)F | 15CDFFDCFDF39BE7_554E5065AB2AF72C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=N[NH]2 | D82D41C9C2C4E847_6844DBBA4D278316_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC3=C(C=C2)C=CC=C3 | DF1B8510FBA82212_083B2E350D4A25AF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC=N2 | 7FF4DD5042EBC118_AF38E65D3133B5B2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC(=C2)C(OC)=O)[NH]3 | 76F065A5A065089D_B81714CDD92C789E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)N)Br | C94FE28833F4DBB2_60312E80DCA1E216_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCO[C@H]2C3=CC=N[N]3CC | B0C05E01D8AD8A06_E077F5B82E9D4AAB_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)C2=C(C(=CC=C2)Cl)Cl | 19444941A354592C_6F9F142FD1C35B34_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC=CCC | 951429328A13F418_E5869FE4F4E564F9_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=N[N](C(C)(C)C)N=N2 | B0CA2BC16230C513_1FF981EC7895F77F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C2=CC=CC(=C2)OC)N | 6AB811B1822862C8_6F5DAD23754FAD7D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C(F)(F)F | FD36EA8876DD54D1_DA1941252F9BA5EA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCCN2 | 404AE35E0C3F917A_7F8F4468CB3B8CDB_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N2CCOCC2 | A00BCC27FE04D786_421C5744B729E16A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C2=C[N](C)N=C2)C3 | AA2BACE01F41B047_501174D8167CC494_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CC(C)C)N | DC34C0DFF98F6F9D_86B69A0C2050655D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC=C(CC)C | BB7BB95FC519D8C5_272B631FFB9303F8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)N | 4BE89AEE243BA0CD_493F74CC4F126D20_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=CC=C2 | FA1942BF258BFB14_202FDCF4742E852A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OC3CCOC3 | EF346D7A48AC6959_4FC004EB27FDF67B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OC(COC)C)C=C2 | 7D87278B5973B5A9_0DB50FC64E693014_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C)O2 | A0F633432DA00CEB_E2337D64D9C6D322_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC=C2)Cl | BDC57057DC6FF3EB_C8EF8703124EDED1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)C=CC=C2C | C15C8328F4F7CD7E_70DE3FC3AA422CDC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCCN | EABB2544BF424022_EFAA81C5268BA845_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC2OCC | 3A7D01687B3A2B16_53F2FC903C5C7109_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(CC)C(F)(F)F | 02DC7603BFC9CB67_0B74453A598FE860_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=NN=N[N]2CC3 | 96331054570BFAA0_A12671CFA7AF1D3F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=[N+](C)C=CC=C2 | 4255C95AC6C5D2E0_1FBB644D2EDA752D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=NC=C2)S3 | 8A5E3C20A07DB18E_65D370F97D3FCEC9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)C=C | DC0F7BA675FDA1FB_531EEFBD3C04A21B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CCOCC2 | 8FC834E97F5C3350_B08CF5036347D231_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C[S](C)(=O)=O)(CN)CCl | 6880850AA8220C14_3E71675B583A479F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CF | EF60A71E5E97F12F_3012551BBB2BB179_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCC=C | 56A752849EFF97EB_AAB44406621F62BE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N=C2)C3=CC=CC=C3 | CC3520419BE6DE57_CB0018BC7A3FAE9B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)Br | 3BDD99BF6D828E6C_1268CC8D293DF37F_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=NC=C(C=C2)Br | 1721426D3D4695CE_B9CDB282C8F30DD2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3C[C@@H]2C[C@@H]2C3 | 991250D47B371FC6_F3578E887AAC4076_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2C3=CC=C(C=C3)F | 50605B031228916E_F7E7F929CFD331EE_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)C2CCC2 | 3505B0AFCE171332_23E019C98B36D4EF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C)N | B0F451286C43AB5D_6043998D5DA4E256_6031_DP | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC2=NC=CC=C2 | B80FC3713D6429A0_62F95276CEEFF0F0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC2=NC=C[N]2C | AB9F5E6C2784C745_DD1831BCF37B4133_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCO[C@H]2C3=C[N](CC)N=C3 | 319661CA1AA48693_D464BC85EEC20A85_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCC=C | D71B50EBF3DCDA29_CD521346B1660815_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)COCCN2CC3=CC=CC=C3 | 5F5B261A74B72EF0_8C4DDEC44862BA09_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](CC(C)C)N | 7C983D67088C931A_1FD693B19DC2F8A5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=CC3=C(C=C2)CCCC3 | 28ED3978300DC815_EB7765A002A2B4BB_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)COCCN2 | 787A48ACDCC27B4C_B17C1D2D00A106A8_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CNCC2)C3=CC=CC=C3 | D20F207B06039A00_24D0CBF58149C951_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCOCCOC | 5EBD167068836527_C5D039CFDCCA9B05_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2CC2 | C24FD523FA661685_E43A0A1A97018FE2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=NS2)OC)Br | 287D250F92A49D17_8EFD5D0EE73E7508_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2C(C)(C)C | 8180EF758F1CE17F_3A5118E682DBF664_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2F)OC | 40466346079DE2DD_3E3BC27993C19FD3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)C2CCCCC2 | AF268BB6F6E79AFC_7503640756AA56A1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)C2CCCC2 | 43FC92CD3D05C837_218CC8319FFA8669_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=C(C=C2)F)F | C14BDC7D594E4D0F_62C2AD30DEE66FF0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C(=N2)CC3=CC=CC=C3 | AED99F3A53244692_0D3B1D981C90C80E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(OCC)C=C2)N | 29065A9E92ABEF28_A20C7CA9C972CD66_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC(=CN=C2)F | C53BF2317892B84C_2A05A18374E0A24F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C2=CC3=C(C=C2)CCCC3 | 7A74C536C9E0DEA5_13DE2DA4840A38C6_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCC3=C2C=CC=C3 | 7CA9C310518720B6_41675357CCAE827B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OC(C)C3 | 974C53CF8A592AA2_E2F85C3188B64F20_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(C)(C)C)N=C2 | 0D36D47A20CFFE32_72F95F767E81E2D3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(C=C2COB(C2=C3)O)F | 6CC2431FAE76AF6E_09707542DB32EBBE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C(COC)O2 | 709FB61CC227C6B0_270B1301D8CB0A10_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC=CCC | 69BC88B240B8715E_A0FEE5C5BFDAA6C9_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(C=C2)[N](=O)=O | 07CC6FC9DAF7444F_355E7FC4EF04A9C0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OCC(C)C)C=C2 | 4BCEA0DF41490CDC_F7F3E24B7B583FC1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C=C2)C#N | 92DB03E14B750255_AE48A3A77EDBC274_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC3(CN2)CC3 | 229F3991367D7682_A7EF6C5B9761201F_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C=N2 | 2A2E9F18105C3A98_2BB56C4041C97905_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNCC[C@@H]2C3=CC=CC=C3 | 2DE100EDB07DB136_A531F35D8198F2DD_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(CC)(F)F)(C)C | 2E661D60E56EFB60_3193BB05094A5B75_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CN=C[N]2C)N | B4262E75631C8E98_E27F26FCEEA789B3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC(=CC=C2)Cl | 108C8CC830CB3B7D_E297E775396B4A69_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CS2)Cl | D339CC791D0C0EBF_F0F262FE95C69EA9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(N)C2 | 9C42A8F7E9BF16E9_8A74B3FE9329CFC5_6031_UN | 17 |
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