smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2Br)Br | F945C15ED73B9264_B03B166E92FBC57E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCNOC | D20EABF9889C7A8A_8681C65B75BE0143_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C([N]2C=CC=CC2=N3)Br | 8CA8E7568E0DB33C_033DAD9F87A4C404_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)OC(F)(F)F)Br | E00CA7965DE8611E_28BFA3606B082D6B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(CCCCC2)S3 | 952180CA4FB8270E_41CA722C11DF8595_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCC[C@H]2C(F)(F)F | 09C7582458CE4D8F_3DAC03143115E0DC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C(=O)OCC2=CC=CC=C2 | A4D98033153B5826_51A405E0EB8D7A49_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCCN2 | 5E1D44991E3B98EC_94B53BF08B039F64_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C2)CN3CC4=CC=CC=C4 | 693E28514948C2FA_C8E817CD4A3D96C2_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C2)C3=NC=CC=C3 | 12DDA4E47376E6C5_DD3650199334CCD0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CCN(CC2=CC=CC=C2)CC3)C#N | B5E647D9BD0FEEB9_9B195AF9D3912C31_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3(C2)NC(=O)NC3=O | B68613C1444BB114_742BB83FF916E676_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCC(CC2)C(F)F | 20ACC1F27B0AE137_F96F0296BA7CFDBE_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CN)(CC2)OC3 | C23CAEC7C0198C9D_83298448281AD46F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCCCC2 | B1529183430F54DD_90CCCAFB958E7D77_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C[N]2C3=CC=C(C=C3)F | D55F56460AEF3549_E946955806D537B6_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)COCC3CCCCN23 | 1333ADFBCBAFF55D_1B50B7819F6E9433_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CCNC2)(C)C | 2772042DC30025C0_52AE84F324D203C4_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C)NC2=NC=C(C=C2)Br | 453E730EABBE2273_6619BA1DAF812741_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCCCC2=O | AAFB1D00CB1A7C52_90B141C07DBA4D53_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2OCC[C@H]2C | B7506F562152D718_C8AC53FD382140BC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=NC=C2 | 6F90E14AA4CD48AC_11F8695DB4F3854D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2(C)CC2)N | 6FBF8C28F66E39FD_3469CE53D7051E85_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2NC3CC2C=C3 | E515494C2BB5068C_3A37E6EB8B7A3A34_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3C2CC(C=C2)N3CC4=CC=CC=C4 | 964EC321DA01AA21_C2DF87CC82260E41_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCO2)C3CCCO3 | A2DF9F488E3A8CA2_F17D0218B4B2AC9E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CNC)(F)F | 6C0CB220CF97E158_F8BB7560FEE96A1F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3CNC2=C(C=CC(=C2)C(F)(F)F)O3 | 2FB559823224D9A6_A46CB54EE5A71541_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(CN)C=N2 | EDF214AF935A22F8_1C7C54338FDEA08A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC3=NC=C[N]23 | 7627423FA80D424D_03DA5BC8596A1C39_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCOC)(C)C | BC2AA99AE6DA9A86_7F2BA616A9F0C597_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3C[C@@H]2CNC[C@@H]2N3C | 753635B0878D5444_F079EAA7877D2C4F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC=CCO2 | A288DFC57BF4B31F_202A1F764B407978_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)C2CCCC2 | 602A46C79EA8D44B_E12996EE5EF74F0D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CCNC2 | 40CA913C8AD8B549_9DFF26BE35481C90_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(CC)C#N | DE41690647344C20_754A6A40E32C421A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CSC(=N2)Br | BA2B819F106B26E5_65BBAEF526AA62CF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CN)C=C2 | 22F871B15D21355D_E417473516E4FB1A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCN=[N]#N | E0539DCFE80FB43D_DB9E852AD46685AE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCOC2 | 404AE35E0C3F917A_05CABE5087292D78_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)CCCl | A46AD14A05E8294A_2347921F60213CE6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=NC(=NO2)C)N | B15617398BA827B1_BF103260B4F291C7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=N[N]2C | FED7F4A7F20BE8C0_61C331BD63BC0A14_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(CN)COC[C@H]3CCCN23 | 4FB08E85D2F68983_FD65F0C60F1199C4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(F)(F)CO2 | 592E519FD5A5A33E_2640F01619C20651_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C(=CC=C2Cl)F | F0876E50E57676FD_7DA2B6EB4137E2F2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CS2)Cl | A56E49F8EFCBB2DD_0994940C04FE8B2B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3CNC3 | C014EF8F5EAAFB54_C8C30C641E8C7EBC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCCCO2 | 9C8F74B92021AC11_4D87D4D6ADF4F78D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=NC(=N2)C(OC)(C)C | DF0A35570494EBB8_56E96807DC072AD5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC=N2)C3CC3 | C2E5D254C8E46A8A_D5AD6ABE6E9C00DC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)C)F | 571FAB5AD032E41C_7ADD23C618B0D598_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(N)C2CC2)C3CC3 | A64AF8AF781BF599_4F152602070AA3F4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CNC2 | 3AEBA276CA6DD00A_00D0ABA89559AA4B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCN=[N]#N | E01F41EF92DAFBDF_3BCE11975A656A1E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CNCCC2 | 4F8E06CB510C3412_A94598D7CCE3125E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2COC2 | 4D1CBADA717C4DDE_9FAE48E0621B70B2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC=CBr | C58C7C1CBC02B504_4460E716870871F7_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)[N]3C=NC=N3 | 114B573D5AD78878_3FFD3CB37988215B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCN(C)C2 | 53DBFD67CC8FCF05_A99C5A53D22421B8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(F)(F)CO2 | B5509B8AF713980F_B24A8F74D94C9FCF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C)CC2=C(C=CC=C2)C3 | E33A24E6B4F8DC14_5521F730350174A6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCC3(C2)CCC3 | C90444412F950B2C_3D77376FD5436E8A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N2CCOCC2)C(F)(F)F | B7C06BDE4677CCD9_0BCCA7B9CAE355A5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCOC(=O)C=C | 9B659A26A52F149F_4DD1C97EAC2BC0E9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)C3CCCO3 | B48AE215CC44E460_BCF82BD6B47993B0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C3=CC=NC=C3 | 411A3D27FB56C83F_D3E2F8DF87059867_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C(S2)CC(C)CC3 | A0BA0F175444811A_7E48A5F3CA9BA80C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3CN(CC2=CC=CC=C2)C[C@H]3F | DDFFA5EA3C4DFCC2_CF65C27B6322F2EE_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC=CCCCCCC | 894F7C35A8EAB5EA_1E777BA098B63D7B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](CCC)(=O)=O | D6003278C33BCEAB_887C9A8A23424928_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2 | E6C1AB86FDA21201_EFFD28D39C5E6BDA_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2NC[C@H](C2)F | 0E9741C6A608954C_17A379DCDB445D29_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C(C)(F)F | D0323978C2814E24_A9E85E72F1A4FAD7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C[N]3N=CC=C23 | 5065B7F22B98745B_01DEE81B81E5E7D2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C(C)C)C | 933F359EA2A46D92_2C4796E9C1352180_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCSC2CCCCC2 | 240CE6F672AAF2E4_12B045B40063AD12_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C2=N[NH]C(=N2)C)N | D00BE73BE98901B3_55DBABBBECE13275_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCO2)C3=CC=CC=C3 | CA09CF877827DED4_CE97E249FADEA0E1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23C[C@H]2CCCN3CC4=CC=CC=C4 | 35FCE2BF6B384E82_5AC5838D34348939_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=C2C(OC)=O)C | 55702FEA521AA47C_40FAAE6CE9AED801_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C(OC)=O)(C2)N | C1415DCC61E922DB_8982895EE8A2E2D2_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C(OC)=O)(C2)N | C1415DCC61E922DB_24058DD79F4687CD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)C3(C2)CCOCC3 | 1D70F872D454D7C1_3C47E6F3CCF6ED4D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C3CCC[N]23 | 40B1681B553581A1_1B3DC9CF66466FBB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=NC(=N2)N3CCN(C)CC3 | 505C9CD0E2E84F0A_779A5B17A134FC11_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)CC=C | 3AA4760000876100_A9427A40434BCEFE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(CN2)CCC3 | C560B2033A92A1E2_476329DF86ACEF91_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CC2 | C0E48B077D47FAA7_2FE31CA3B7D10D7C_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC2(F)F | 46BDF020FB963D36_DDC809A8EC622A91_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C=C)N2CCCCC2 | F624F8E5DF78FB2F_2F240DE74B900DB4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC)C | D5C9B385ABBF8839_CDFDAB940883D206_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C(F)C(F)(F)F | FF79C5CB08677C60_4B889682389C10AD_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2C3CCN(C2)CC3 | 51354F24D932DF00_F5638813CBD6CFCA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNC2(C)C | 2C92ABA1CF2347E7_00FEB2965A2ED661_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(=C)F | B2389EBA9E588BAC_FD51DF8825B65F6D_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CNC2)F | A1876C44130BE404_34BAB4051540088F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCN)CC2 | 0591D5290AC633F2_C4FD3DEF225C92F4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNC(=O)O2 | 9DF4A0DBA4A2A24C_AA81D467AC9DDB0B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3C[C@H]2CC(OC)([C@H]2C3)OC | 58530F62D0A2D281_9BB51BD699470DB9_6031_UN | 23 |
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