smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(C)(C)C)N=C[NH]2 | 62A42A48A64611ED_F43BD9FCC85BBF62_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NS2)OC | F1730DF9FAB08DEA_7BAEE7B86194D504_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2=NC=CC=C2 | 5F55C978834D828F_CB72503C11122498_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)CC(F)F | D07C78564F81EFD5_AEF2FD112F52F451_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC(=C(C=C2)F)C(F)(F)F | C5BF4966F90619DF_F332420ECD8ADEEF_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)OCC3=C(C=C(C=C3)F)F | 4EDC0C948C28F42A_08C21F03F63C60A1_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)C3=NC=CC=C3 | 50F4AEE3A7C02A0F_0DDAD32F5D68255D_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)[N](N=N2)CC3=CC=CC=C3 | 7EB5D29AE6CF103E_5982B776CAC867E5_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CC2F | 3D0D66A616393C49_01B77F7825F56D7B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C([S](C)(=O)=O)S2 | 9AE9501A0CBAE713_F79E0E916116AFCA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2CCOCC2)CCC3 | E7C326176A085E79_B508D6C596E580C6_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CC(=C2)F)[NH]3 | DEF2E043D561E76B_A1525889AAA41FD0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC(=C(C=C2)F)F | 5796D8964320CAB7_0D4335A4F8D46F63_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC3CCC2=C(C=CC=C2)N3 | 20D3E20895D7B08F_BA0E577D7C1F7E9D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C([NH]2)C3=NC=CC=C3 | 2BAFDF879D9AF117_2E9D61EDA9020B83_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]5C=C[C@H]([N]2C=NC3=C2N=C(N)N=C3NC4CC4)C5 | A0E225737EC4A05A_2D04EF0C6BD42008_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC3=C(C=C2)OC(F)(F)O3 | 6E43771005075E86_A19CC90B283C3362_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3CNC2=C(C=CC=C2F)C3 | F30AE5AB5656550B_B2FB6A1F8D1646B7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(CC)C2=CC=CC=C2 | EA24550A1B8E3422_3382E5D2F5210F1C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C(C)O2 | 17FD5DF2BF22F602_D9D2015A9689506F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)C2CC2 | 7B4A437E2FEC090A_88C93F8D686F023C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC#CC2=CN=C(C(OC)=O)C=C2 | 40030CCC5BA4A850_E2670BC3BE82FAD1_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=C2OC(OC2=CC=C3)(F)F | 70CA8EF963C6C02C_B9637B263DCD88B0_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@]2(C)C[C@H]2C3=CC=CC=C3 | D6120E822C192BF7_8EC48D4A92FFBB5B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=N2)Br)Cl | C787148634F3EF87_14853D66C52DAFF6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC=CC(=C2)C(C)C | 535199AEB3F0989A_5EEBC3BD0F36BE06_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCOC2)C#N | 02D0059EE3DB3098_CBE8CF614A30E942_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCN)CCC2 | 9F33FA585E25A2F6_C72385D97AE67EA6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NOC3=C2C=CC=C3 | A5C841D0AA5916B8_06BBDC8D7D2A11F6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(COC)C | 142C46AFF4058B3A_1A1A637BB4BB22D2_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCC2CC3 | E48B6B0D63627CD8_E3FAB7A265477454_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2[C@H]3CC[C@@H](C)O3)C | 3031FB7C0804B9BA_A3D566F077A74619_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(OCC(C)(C)F)(C)C | 303F008762DD7EF9_9A0751C8F5812A9D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C=C2)OCC(F)(F)F | FBD849434ECF77EB_DA57684E006CC5B8_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=NS2 | CC687A1D91EBB34F_9E5BA99EC0511099_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)(C)CN | B3CE5B5B73DAF6A1_A5C1176D3124290A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCN(C)C2 | 46B95E65D0917917_10B36A21640999CC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(OCC)C=C2)C | 20B6CAE3BFEFEC97_5CFB55277886BA31_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCNC3=C2C=CC(=C3)F | 28322B06C846C6F7_61118A51E7F7F8E5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC#CCO[Si](C(C)(C)C)(C)C | 3648CAD99261E8B5_0443A99BDEA40510_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4 | 92E69EAAA709D779_928BAA22BBF73456_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(CC)C)Cl | 38064A803C441ADF_5AA093892F400304_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NS2)C3=C(C=CC=C3)C(F)(F)F | 39B091221CC608C8_4FBCC360FE336677_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C=C(C=CC2=O)[N](=O)=O | DA920B79407793F4_5C3471B0268EE628_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC#CC)N | 2D6A26549237893A_953F2A3EBB5E5E7B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCC2C=C3 | 19A88E19878B7188_C5BD7E19A397A356_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)OC(F)F)Br | AE3023F598357C49_58C75E185D91D2FA_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CCC3=C2C=CC=C3 | A028ACF282878063_E93C33218097F3BC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC3=C2CNCC3 | 4A7452500D2CC00F_3D4ACA03A2E3295A_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(=CC2CCC(C)CC2)C | 8390433421A16BF6_D1F6ADE6F81F28FE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2C=CC=CC2=C(C=C3)Cl | 248E3DC0752CBE1D_9C8315436E6B0FFE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2=CC=CC=C2 | E732991E1D120EF0_E834F8411B23087A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=N[NH]C(=C2C(OC)=O)N | D3133EF39F76659E_9172B36F9CD8F191_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(NC)C=CC=C2 | 4A9289A972E307EF_CFBEFC22F72F67B8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=C(C)C=N2)C | AF75385F19B4BF1B_41C17D4704031899_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(CC)C)N | 30F08C11255E9A78_356C9A0419E4DAAD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(N(C)C)=O | 894FED4F52A73D3F_8BB27A8CFFF6FE26_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)CC(F)(F)F | 246A38E99449A43D_328A45800C52DE83_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCC)C=CC(=N2)C | 60E81728E45F70D0_0F9F4A0DEEF33EA1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCCOC2=CC=C(C(CC(C)(C)C)(C)C)C=C2 | 7403012ABD85F752_BD4E4496E399B852_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2F)Cl | CEB8BB01B9C1345B_6B06D081C34DB613_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=C(N=C2)Cl | 347DBA8869D41EE1_E0D24AD775F93ED0_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCN[C@@H]2C(F)(F)F | D0A0DB1674BC2586_47F27C52DAE89624_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CC(C)C2 | 7580682D877F856A_F9D4BAC1D8CCB01E_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C(=N[NH]2)C(F)(F)F | EE94A0E09AD160C7_7DDD6E0E787A1D79_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC(=CC=C2)OC(F)(F)F | E7CEA995C492A7DD_0B4E05CFACF9BF87_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3OCCN(C2=C(N(C)C(NC2=O)=O)N)C3 | A964A7259A1911DD_1FF950B075220A2B_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2(CCCC2)O3 | E7F5DB5A359DAC05_82F845BB1303D76B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=C(C=CC=C2)F | 524F577D3C492798_D539CC954EE4B7F5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)Br)I | ED1BBD0F7908B52A_26CFC9F0B600FDE7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCCC(C)=O)(C)C | C33597944F5F844C_88CF8F50EC181AA0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)(C)N | E13439273E3B25C9_B9C7484B96424F5E_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2CCCC[N]2N=C3 | 5B3BC730AFE69CA4_D086051CBEBC33F3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2=CC(=CC=C2)F | F303C498D06F2A64_FA6EC2F20EC767F0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CC(F)F | 7D98F39879699B7C_C6C07E1C41D9C1B5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2[C@@H](CNC2)C3=CC(=CC=C3)F | 1AD605AF1987BD2C_9041B508078E7BCF_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=N[N]2CCOCC2=C3 | FA7FCF07F928C977_3A81BA14384CDDDE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NSC3=C2C=CC=C3 | CD89997AF29A3535_3390C3222D219589_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C(C=CC=C2F)F | E4B91F5D6A9545E1_7192A257CD03D695_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CSC2 | 511B0328F54B571B_4F02E8567E80F105_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(N=[S](C)(=O)C)=O | 916EB9A611110D77_64E2DC109576E70B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C(C)(C)C)C(C2)=O | 29D71B69351351DF_BB4D7A7611AFA537_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2CCN(CC2)CCCCN | F37A8981BB28043F_59657E75D5CD273D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCC2N(C)C3 | 5071A7BFBD2B1576_8D639722A1BC5A1A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CC2(F)F | 15F39001F6E8F4D5_E10802F66441A623_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC(=C2)OC)Cl | DFA0F060942EB5AE_184156DED2A6C0B2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(C)(C)C2(F)F | A999623B1B68ADAB_FA2020F831C41CC9_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)OC(F)(F)O3 | 9F193124D8223289_04C068ABD088D89B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CN=CS2 | 2E1CD4AD35C9AEAA_64945436ECF6F36D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]3[C@@H](C2=CN=C[N]2C)N(CCC3)C4CC4 | 1107895F70D8BC88_9A0CFE4C33F8FBA0_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C3NC(=O)NC3=O | DFD8859E173F8A9D_FC1E2E76B4273447_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCN([C@@H]2C)C | 511064F6A77F4FE5_3930754C7071BFD1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]3CC[C@@H]2C=C3 | 9A772C7829E3DF54_665721E12734D6E3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(C)(C)C)N=N2 | 1E08B9DC9A129E8E_2DC3AAA6677A9D57_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2OC2C | 50FA3318C14C06DB_A718DDF61BC09271_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC3=C2N=CC=C3 | 7FB20409201D8A06_20869889C47B6508_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(=C2C)[Si](C)(C)C | 60815CC8683D8E86_9F63EFC7AB3859D7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C3=C(O2)C=CC=C3)Br | 1A168889A9606FC1_C413E1E8B20D70FC_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2CC(OC)CCC2)N | AFF35BDE2E58F6CE_4DF915CA03A70F3E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2C3CC3 | C77ECE2318A9CBDB_9A2B44819B2818D2_6031_UN | 21 |
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