smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C=C(C=C2)Br)Cl | D9B4C93E3A704B81_7D80E160E4274775_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCNC2 | 58A8BFA3B8DAFB12_88CFEDE44992D9A3_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=C(O2)C3=CC=CC=C3 | D089756762C86BEE_20443BC613B2ADB7_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(COC)(C)N | 5F6933329EEA6933_BD9E54C43BB8BA09_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(OCC)C=C(C=C2)Br | B96C4C72141185E0_613EB7A3A99C0201_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCCNC2 | 54ADEB77D26BCD40_EC633BE0AA90464D_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2OCCO2 | D8568A26B364C0CD_629C818447427F81_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC2CNC2 | F73FC504527C077E_7B76626B552D8A68_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2(CCN2)C3 | 9A4026CE6A07CB45_508052B4FE9D7794_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2OCCN(C(C)=O)C2 | A00F13AD3E2E5A29_2FD9D6916799035E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C)O2 | A5274292490F8DE4_8D6BD1EC21D92E8C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)C(OCC)=O | 053C75CC339CA7C2_C02935EEF09E7C59_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCC2)C(F)(F)F | B4E265BBA0C5491B_A8C546ECA0AA973B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2N(C)CCNC2 | 523DD99CB9108E13_D76B32FF548BA092_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=C2)C(F)(F)F | 78A9501F85F8CC9A_EBC6E4DB46C7D031_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(F)F | 613741362E509731_78CDEADE02055B4D_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(CCN(C)C2)C | FA9EA5B0EA6A1CC6_9654EE4DA3432966_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(OC(C)C(F)(F)F)C=C2)C | A7E3765081629B60_EDF4B2DC3421AFE5_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(C2)C3CC3 | CDA97D4488990843_96D334AC4388E279_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@@H](C)O2 | 774592840589A355_BEA89EEDB471248C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](OC)(=O)=O | 1837983945235D55_0F8F322F2ADAF435_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=N2)Br)F | D3ACBEC812E9080D_F7371BC2A4951414_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCNC2 | A91DEC3AC1787FE2_94354F77CB9BF9D8_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N(CC(OC)C2)C)C | 0EBA784FA1C420DB_AFD5DC19B52F38F1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](CC2CCOC2)N=N3 | F59B4E3BF64A84E9_126F08CBB3F71C6D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=COC(=N2)C3CC3 | F772E13B1F1CEE0B_101CDDFDABEAED14_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)N=CC=C2 | 84F40ED185706C23_5B4CD5DD9AEE38BA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CCCCC2 | 21CC68F4E5790B7A_50CE4ACDE685EDF6_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(N)C=C2 | C331E6227227B83D_3A2A4446D5D7E99A_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2=CC(=CC=C2)[N](=O)=O | 1FE60D8AD80CA818_97073DB7C463A5E9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C(=C2)[N](=O)=O)F)F | 8BB680FEE2B75C84_6CA2C1099654616C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCO[C@H]2C3=CC(=C(C=C3)F)C(F)(F)F | BD41503AA8B66456_B7CEF66ECE740B1A_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)C(F)(F)F | 07A2CCBF4F776853_30831EEABCD2542F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](C2CCNC2)N=N3 | 0E01D58E464F66A6_DDDF09820EE056F1_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)(C)CC2=CC=CC=C2 | 4801FE5CA08D23B7_CC319650693934A1_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=C(C=C2)Br)F)F | B81C0F9F2BF3362D_096BD794D3D2993B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2(C)Br | 72105FD154C21B04_B9E321DB166AE91E_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C(=C2)F)Br)F | 89A5461244B1AE3B_49FC3F53A932AAA3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2COC(=O)C2 | FA5159279187BD83_8AC66FA27502211A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2OCCC3=C2C=CC=C3 | 9731678E2A3E42AE_7C48F1E483D5C2C3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CNCCC2)C3=CC=CC=C3 | 81AD7524DB731F41_91F10DDBF6791F49_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCCC2OCC3 | D5546C04932B862E_D5D7D58D57568676_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C)C=C2C)C | 542639DEA5187F40_9D2746473E1A3CBC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC(=C(C)C=C2C)C | C1359DE1B198FF82_4CBB7BF4B3C50565_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC(=CC=C2)C(F)(F)F | 3269FEEF01B5818D_FCCA76879128CAA9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]3CC2=C(C=CC=C2)O[C@H]3C(F)(F)F | 85087E55F4EE8CEF_2CCEFFE312535633_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C)CNC2=C(C=CC=C2)O3 | 47CBE43B5132321E_623F28FB2BADE682_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)C3CNC3 | CED4FCF5A330E90F_CC3C002949BB593A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](N)C2 | 3242EC15EC4DCE4E_E44F9A864D7E3307_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C3=C2CNCC3)N | 0A263521F8A752F7_BB44B9E850FC86A3_6031_DP | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2(CC2)CO3 | 50AD2CB801DAA254_4FFB65246E4FE888_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(NCC2=CC=CC=C2)C3=CC=CC=C3 | EAAFA9CE32D3CDC0_F238665CD7952240_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)Br | 79DE0BEF6F464C3D_F6F235DC0CE6620B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NCC(OC)C2)C | 40B12B558A8C7EA7_35D60F1E787BF418_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NCC(OC)C2)C | 40B12B558A8C7EA7_4782CEAD7104CD83_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(=C2)OC)C | 7BFF7608C7F3BF03_217375A4E786563C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=C2C)C | 85EFBBD5A6EB5264_60A984988B1C5511_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CC(F)(F)F | FC72E41CA1C281A9_23DB65C6B57A8045_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCNCC2 | 31A80C4FF279FDA5_448495F027A59F59_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C(=C)C | C2BBBB1C6CD30DD5_BEED177E45D16991_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)CC2=C(C=CC=C2)F | 8D9601024D149BC8_DA09C8C135840514_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C(OC)C=CC=C2)(C)N | 31F6DF4CE1154DFF_D00D14D86E974797_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CO2 | C24AF16054297370_1EAB9D558C826A84_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CS2)Br | 6645B0FE2316670A_4581769450B28E53_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(N)C2 | BEE78F36A6F37711_DBAEE6074EFA6D04_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2OCC(C)(C)C2 | 97F9D089FFB44D34_8BAEC03654CDF08A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2OCC(C)C2 | E088E7B9BF45AEFA_0C20D7CD7D7775E6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3(CO2)CCNCC3 | FC03AA38334A8634_91C979D0E5CA7C45_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2(CCC2)CO3 | EBB2F414315BF635_CCB6EA2B121B3587_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2(CCCC2)CO3 | F9A36FD3ADCA77B9_EE05266249166B8F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(N=C2)S | 9DE9EDA2622A57B8_8568C848632E90E9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNC2)C | A23BE9F3898D5C1E_259556F3BA4393F7_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CC(OCC)OCC)CC2 | 79C1409FD4D81AC7_0240D9868BB4BB2E_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=N[N]2C(F)F | D02E61E22F5354AD_ACA785B6D984757B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3(CO2)CCOCC3 | EF59A1C3146B6117_8D1C3A7F592FB64C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(=C)C2=CC=CC=C2 | C5634D2F68584B28_F5365B37BFC4BE7D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2C3CCCCCC3 | DCBF84B20EFA9CF1_9BBB795DA59AF7AC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)C)Br | 181E9B2205336975_295336381D7B48A2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(NC(N)=S)C=C2 | 11EC73753B7C3BF0_9CBABAAE8ACA4C7A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C3CCCO3 | AB06E26F8CBA56A0_4B58EDAC017E6FB1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(CC2)C3OCCO3 | 60D7D30431AE064B_09AFD11B8D7C82D8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCN2CCNCC2 | C60DBE14EAB7E8FD_D208AC2CD7C1A83C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(SC=C2)C(F)(F)F | AAB2B91B1A149B36_3D2E028A37969420_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2N(C)C(CC2)=O | C727DF6467F10F72_69E69B11D43BF759_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2N=CC=CC2=CC=C3 | 0DA2187253972F85_8A60BE7122821048_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2=CN=CS2 | 78D0912186C804A2_3E91EAA622BB6607_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CN(C[C@H]2C)CC3=CC=CC=C3 | 812B1260C1AC3237_A8754FEE81F8CC34_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](OCC)(=O)=O | 8224FAA90199F5A5_3BC0D8B891B63A21_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]2C3CC3 | 2B0B041A86F51F65_911A18A646AD5F07_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=N[N]2CC)Br | 59E3C1BFA2BA5F73_CFAF87ACA974E3F5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=CC=N2 | D32BE59E8036D740_208D93B648765A99_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Cl | 7790C520EF34E7C9_2A1B7EF60D0327B7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(OC)S2)Cl | F6CDE7D4C0BD1F91_ED64AB9073A15672_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCC[C@@H](C)N2 | 1A80D7A90A3D214E_B717B8D100EFF8AC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=C(C=C(C)C=C2C)C | 601A7F5E6B925332_144FDE6B1502CB37_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2Br | A470EA5AB8FBB404_6F5991FAF58BC1AB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCSC2=NC=CC=C2 | CEDB4DB2E7CA2F0F_DC990FAF76263A52_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)CC2=CC=C(C=C2)Cl | 0EAC84FE8242B466_83A30C1AF3B2A2BF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCCCCC)C | 4268DB6D8685A32D_934930948EF3231B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2NCCOC2 | 2AE1F8581B6A3DDE_8051431EAC3E9F61_6031_UN | 21 |
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