smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)(C)OCC2 | EF0F939D5883D637_C64F12DEAD6972D4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=C(C(C)N)C=CC(=C2)Br | B5EDB7CA9D558823_2F49F788F0855C83_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)C3=CC=C(C=C3)F | 257A431851EC3549_2540915AAC3F44D0_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)C(OC)=O)C | 2F91453B8192191B_86AFA54272AAB395_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC)C=CC=C2F | DAC8849F71551CD9_AC9187ABA2E39BA7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](NC)C | DE9CEA98BCE6E64D_73BD4CE49A447CCA_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C(C)C)N=N2 | 4E9DAFFA1E869A4C_76605B063B484A0A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C(F)F | FCCEB04A314D06A8_F15C1B4E8D2FF86B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN2CCOCC2 | DF0FAC6095E33E37_9A13C165D4647F34_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)Cl | B106C1F51BB6E5F0_74E8092D8905B73F_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C)C(O2)=O | C7D8F48678771460_B575B2D66312D6DB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2CCCCC2 | 67BB1DD4361F5A33_218150F6E57550B5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2CCCCC2 | 47B51115ADA6D279_CB1B2045E80997F9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)C2CCC2 | D6ECA235C9E0DF55_3F1198937B079C8B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCC(OCC)=O | 3F39C73B8CEFBB6F_465522890E645CF9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C(C)C)C | EF7650E64F911FBE_ECE9587FFE42DE39_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)CCN | 288D497B04798B6E_45E75188D0745314_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](CC)N=C2 | F34F6B7FB9A7F2BF_255505E4BCF63CC7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=NC=CC=C2 | E033DD66CAA34813_D906C73069DE9885_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)COC2=CC=CC=C2 | EBE8347FC4743611_2B133E21A917D39C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2NC(=O)NC2=O | F79867CA40FCA40D_06AFE116E5C7561D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(C)N=N2 | A1D3B6E16181ED08_2BB385C205D47219_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CCCCC2 | 2F1D5EBE8D857DD4_A4B8A64F0EBB3EEB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC(=CN=C2)Br | D16C34A6CB7F26D7_7A99EEA18EA64098_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2C3=CC=NC(=N3)N | 865E3D444E11561F_3F4142BB9ABA3CD3_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=N2)C(C)C | 4B64E092BF330931_EF48BAD8E6DE0F95_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C(OC(C)C)=O)(C)C | 691FB5F1A78D1789_7A3059A07CC9D3F5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(OC)=O)[NH]2 | 377AA56557CA3F3A_F7C13DA9F868A43C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(CCO2)C3=CC=CC=C3 | 91ED328CBF6D62BF_D09FFDB06F482A7B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCC2O3 | 70C04C07224375A9_A58579232978A241_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2[C@@H](CNC[C@@H]2C)C | 191C1E4F9E15D61E_EDAE6F9338BCFA9B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC=C(N)C=C2 | A2407435855F7716_C2392ECD06F6612C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=N[N]2C | 81719F5460CD3CB2_FA4E2AF54A80C6F0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC=C2C | 329DFD4BC7048FD2_08D77F19FD76D2CA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C(C)C)N)C(C)C | FAC0F052929B3C7D_F06B932F68CBC3A6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CC2C=C3 | 28DBD581C37F41FE_0592E3066DCF0D83_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NON=C2 | ED9C61B66E286F97_480C6C53985C982B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=NC(=C2)F)F | 0C6CD8128E9A170C_AE24404AC5F59DF3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](CC(O)=O)N=N2 | 2CE54EF045369E68_17505967D5A96508_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCSCCOC | CC4EBB3030C3DEEA_ABECBD7655CB5145_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC(OC(C)C)=O | C362DED13EB3E2DE_A2EC8A22FADF8A4C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OC=C3 | 60F1C037981C7AFA_EEC8ED8A2BE84AD5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3=C[NH]C=N3 | 554DAA8C1C6432EA_E2E9AA0DF2AB0FAD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN(C)C)N | DD7E02182AF71CF9_E31EA71B753B9782_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC(=C2)N)O3 | 0972C0735E610A47_9C93BA8779D33843_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CC(OC(C)C2)C | 35BDDA95ACF5F690_12EC6A473DE5DDF8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)(C)N | 1190D8588828EA47_3D6BD20CC399D285_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C(F)(F)F | FE74DEDB06EB560E_ADAB0634D5C097DE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=N[N]2C | FF02251B2AA449CF_C46E217E86BE1285_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCN2C(=O)C=CC2=O | 05DF559871C33256_F4EB7F2457F783AA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(C(OC)=O)S2)C | 8CB4CC7410F193F4_A26B8DCB7F4F91F6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)C(=O)OC | EB907363DE50F2D1_669AF3E64B731501_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(C)(C)C)O2 | 520D6060C4034ABB_4F3D0B4055212CD3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(S2)C(F)(F)F | 96E2B93653A43C62_9563F81272B59408_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)N=[N]#N | 06056527C26C63CC_9AA44323E405E0A8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Cl)OC | 49586EAC648F3A5C_39106769926CD487_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2CCCC2 | 89751E29DC57F992_E153D763BD918840_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC=CC2 | 19FD82D946205DA8_3332AD0BC492DE41_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(OC)C=CC=C2 | D9510958F06BC93A_9CE7AEC6A107618D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2C(OCC)=O)C | 43F4B2B99484DE9C_2FBCD6311E896736_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C)C2=O | 241A12B9399C5F00_E222A61CDCD956D8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)F | 887C9536E313D50A_2A0ACA898489FE6B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)CN | C138DF397772F279_290A5C28500549C0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCCCC | A2A4A80775A28ED7_F5E700648FA03E3F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CON=C2 | 3B4A2B92ABA26B75_795D62659C2D8A24_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CNC)(C)C | 204E83FF808A48FB_44832921BDEEC61E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=N[N]2C | D80BB547E16F8420_9805B552F5C628E4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C3=C2C=CC=C3 | 1D383B21A84E52F6_1403AB303B3076B5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCCC | C7869DF7542568DA_FF6B1697BC58F98F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](OC)CN2 | 4B5D989E0E3EECDB_E72019E57FF27E2B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC3=C2C=CC=C3 | 16D39886EB7E6651_474D0E59897AE40B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C(C)C)NC2=NC=C(C=C2)Br | 44CA2B697C3977AD_D0A9DE1D570A4931_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCC2 | 7B0648DFB6CDB41D_89F54CA07A2ED323_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC(=CC=C3)F | 86B8CCE8FA4FEECF_420CDC8E2ADFD0D3_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](N=N2)C3=C(C=CC=C3)F | 07AAD637D80ED25F_BECC233F83756E9B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(C)(C)CC2 | DD1B90CA4969FAC9_8B039D7EE6296D71_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(Cl)S2 | CF6C25FF0B5260CF_244DDB8560BE8044_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=C(N)C=C2)N | 8685E4D9DB590968_CE9D8913960FEDEE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C(C)=O)C2 | 23F3D2F35947986D_E204243AF27677EF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=C(C=C2)OC(F)(F)F | AA7698CDDA6364C9_59515A8AD969E845_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CC2 | 39DA1CF83E460437_F429D3410200864F_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CC#C | DD31738B5156BA5D_557BB8FD66451D81_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(C)NCC2 | D93462C520FF8B00_3F7711D4D80EFF38_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CCC(C)C2 | E237FB78C6F33480_83505EFB102687BB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2Cl)N | DEEE23893DEA3595_8E515BE44F99935D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](CC(OC)=O)N=N2 | 4A6C60E08DAB3C30_ED8FA811F10647AD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC=C2OCCCC2=C3 | A40F70CC83A86332_A00F6B471D3EB2EC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCN(C)CC2)C | 5F67AB667239E592_8EACE7966E3009F7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=NC=C(C(=C2C)OC)C | D8D7FA1EF4008384_7C9600F05745EB07_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=NC=CC=C2 | 30E984B098DD9D28_8556876F5EB4415F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NC2CCCC2 | 84B7D549589FED89_3076C73704D915EF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CC2 | C0E48B077D47FAA7_58CEBDAA2CA2BC06_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)SCC#C | 2B3C346AD5CD59B9_C91E50F18D38E88B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=C(C)C=C2)CN | F8A7EEFBEC22093F_AFC419C4BDF727D2_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OC(C)C#C)C=C2 | 3AB56219F82088FB_1967CD2B5B1F9987_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C(C)=O | 6524F759E7B5C329_A473A3B2D8E143C9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C(OC2=CC=C(OC)C=C2)C=C3 | 0304DDA862112E93_88D98D9B9FA1FEC3_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2CC=CCC2 | 094C16099843122D_8AB2FD473AA17528_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(OCC)N=CC=C2 | C85D78B6B743C6FB_47EDCC804E43C89E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CC2 | 24A9F72D3B97A213_34A0CB75DEE4D890_6031_UN | 16 |
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