smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)NC2CC[S](=O)(=O)C2 | FA34F11E6B095D41_BEA8B0386FAF5874_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N(C)N | A85FA145721F574F_1601664CF0E00353_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC)N | 497669951F993C25_946D8FE7C829A8EC_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2CCC2 | 342D971E0D981A30_536EBA61D1D9A04F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Cl)Br | 39FAC8720153657B_1AEB0EE0555A86AC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC(=CC(=C2)F)Br | 187194A28F97701D_66E125FE8CD59730_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C([N]2C(C)C3=CC=C(C=C3)Cl)S | 2F3CCB2AFEBDDEDC_40AEA4A19B45A17C_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C(C)C)CC2CCNCC2 | 1D62FBC56ABDDA9B_E3027CE364053AD0_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CC(=C2)C#N)Cl | B5135AD4A946CF5A_7238304FEA46AB72_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNCC2)N | 98CD69EE5A8BAA50_872346EAF6F818FE_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CSC(=N2)C)N | AAB0A45B19E90DDD_4E374D786D2369FF_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC(=CN=C2)Br | 04549BC99BAF6BB6_59556A353F76C1EA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CC(F)F | B52BD26201A8057C_9C9F75DA35FFBA63_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(C)CC2(F)Cl | D95BB3B99F55DCE1_4920C8BFCB44C4FF_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2CCC[N]2N=C3 | 74BB79CF0EB458CB_57D7F534F7A3D722_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2C(C)C | 94F48823AA73895D_E5D7121A39999574_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCC[C@@H]2C3=CC=CC=C3 | 060A198FD00FCCC3_E75351E101DC899B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCNCC2 | C75B800BCCF340B7_0663F671A6BF20F1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)CNC2 | 36609452D8CC43DA_D7759FB5E67CFCDF_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C)C(CC2)=O | 2B27E8C9F0B73A65_A438CA6E16002CF1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C)C=C2C)OCC3=CC=CC=C3 | 71EC0A0BAEB24709_3BA0D8A06B68B35C_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(OC)=O)CCC2 | BDE6055421FF41B6_2F9866B92B44340B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=CC=C2)Br | 23B39645895EDF7F_BE6D3B2FCB1AD45F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCC(C)(C)O2 | AE29E6BAE7424567_7A0A1E47CE3625C2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC4(C3=CC=C(B2OC(C)(C)C(O2)(C)C)C=C3)CC4 | 5737FF43F16D55BD_BE1B9E1DDF29C739_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(CNC2)N | 0E2C90629B945FCC_D22AB2D89E59EBDA_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)C4CC3CC(CC2C3)C4 | E56FF69552691F23_E132D2AC7BC0C086_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCCOCCCCCl | C023EC6D129FD503_036AC9522B733D96_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(SC=N2)Br | 0ED8F48BAFC630D0_923BFC7BDAEB3E27_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN3CCC2CC3 | E948D6D2821539F9_EABDAF0DCE0225A1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)C(=O)C(F)(F)F | E6DDFA3665735BB0_711F0A23A04C58C5_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=CO2 | 3726CAA2828DC461_17A66023955A96C9_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](=O)(=O)F | F00C7D4C69DB2460_EEE11615F8DC9681_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCNC2C | 4456A1EF5765EBB1_573481D80F2001D6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=C(OC)C=C2)CN | 4B8DF9A883414E99_B4B646085CB7DCC4_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F | 113EC9F2C2546DF7_8E068CD139E43581_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC)CCCC2 | 0EA6E7329C77FD70_DBD545C37C456C42_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C)C=C2Br)Cl | 9300C685A28DA33E_AB785CAE377D6F82_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(OCC)=O)CCOCC2 | EF55F5ACF30CFCB2_66EB4B4582AD48FF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)C(=O)NC(=O)NC2=O | E549C684A1F2BE68_305C2823A6427D19_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)CN3CCCCC3 | AE9F72A0DFE4E984_7318B3803274E010_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)CC(C)C | 60C96B507345C725_15493594D8521E8D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCC(C)C | B8A7E7B2543E1C10_604D98493B8FCBFB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)(C2=CC=C[NH]2)C(F)(F)F | 8FDED4A7C0A3D25E_791270D102A79D89_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CC(=C2)C)N=C3Cl | 6E9F8F8671D242A1_A79F80800E569590_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC(=N2)C | 599D5225A8493172_793F7C61A6E4095A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2N | B94A359AF6AB73E7_99490B6B6F9C1F46_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNCC2)NCC3CC3 | B8778F0E28FCACB2_46FAD7EC07E8A013_6031_DP | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC2)C3=C(C=CC=C3)F | E29911E1B70B29B2_61333D23E3E82009_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C=C2)CCC3=CC=CC=C3 | 83A1319F9AFFD44C_F2E9C4AF3B8E94DA_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCCN2C(C)=O | 152C6F9B6495078F_42C4484767B78B15_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2CCCCC2 | FA89A1CDC89058BA_8E9BCFE1216EDF8B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNC(N)=O | 751C71512DBE92FA_99730D5515B040F9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC(=N2)C | C029FF202507518F_85A830C82884E1EC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC=CC2 | 4209AE2C9762B5AD_0A3EDB95784C4CAC_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2C=NC=CC2=O | 94F81A52CAC6DD17_BA4CA9A2D4F0B130_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC=C2)Br)Cl | CA1E7F3BB6B28A25_07D9A9E2FC728083_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=CC(=N2)C | 8EEDE8E21AC00AE7_E7D566D398F79040_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]3SC[C@@H](N2C(N=C(N)C=C2)=O)O3 | FCAFA782213A2F08_4673170A03E7D241_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)I)I | B8E92A05AF9F76B3_CE0332DB1EE1FB6E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=C(C)C=C2 | A5AB574A86A7F123_A19E31C71841AE41_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC(=C(OC)C=C2)Br)CN | CD524CAD6CDE731E_91B7876681F538E5_6031_DP | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CN=CC=C2 | F035BB3D31BE155C_0FA7B07FD01E9CB4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2=CC=CC=C2)CCOCC3 | 0422F641DCD6FA39_C05B91D3BC136D90_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(C)(C)C)C=C2 | 1CA9ACF9CADCA705_17E1266023E0434C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3CN(CC2=CC=CC=C2)CCC3(F)F | F534C0C768DCAF66_6A09E2AF2FE58D23_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[NH]C=C2C | 09CDA99ADBE75E9C_60B047C2C883D0A9_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC | B0BDC0467353559C_622E125263DBA2DA_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](C)N=N2 | DCCC661CBEC3414B_7ED3928C9B712121_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)Cl)I | 1707DCA3E2AB1820_DADF52BABCD476E1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CSCCN2 | 682BA174194ED28C_39B0DEE51F753E3D_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)CC | A6EF46EEEE010F09_8B369680DD7A86AB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2C3CCCC3 | BA4D4196B9B13675_5D3F7B96767E5D49_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN3CC2(COC2)C3 | C7CF97EE31F65032_049A27A96D1C680F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCN3CC2(COC2)C3 | 1A4345147F837BFA_835955A9654B4CB0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C(C)C)C2 | 4D949254975D08EB_52C219332B58538A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)F)N3CCOCC3 | 192CA6F7C04B9C3C_95598BC9F946AFA7_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC(=C(S2)C)C | 3204813E55CEC237_073588F81BC417D4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(SC)N=C2)Cl | 0C83C87EE2595784_45639EC4A12C423B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=CC(=N2)C | 2F1C18F01F8843AA_860EE82913E20DCE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3COC2=C(C=C(C=C2)[N](=O)=O)O3 | 4C3D99E09DF0AD3C_E94C997AFD38D19E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2=CC=CC=C2)CCCCC3 | CDF8530C0C966AAB_9817A8A20F35558B_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C2=CC=C(OC)C=C2)C3 | 1A8BC33F5870A2FC_CE425E3EC339A1B1_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2CC2C3 | D8A8EE8BEC7A66F6_147CA94E0F977734_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CN3CCOCC3 | 390D4658E45CC4A8_A2427411319A9393_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCOC2 | B452218A94D8FFAE_DAF281BC7CA1079D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)N=[N]#N)F | 3192C78094B7928E_5ED425BA007CDD58_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)[N+](=CS2)CC3=C(N=C(N=C3)C)N | 212B70DB56A3DA07_E7E67636F2BFB8E7_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCC2 | AE0B1A85E3CBAF09_B3AC1AF059ECBEF0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC3=C2NCC3 | BEE178C0CB3B2262_0D5C7C652CE77531_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2=CC=CC=C2)CC=CC3 | 44112F4690570C5F_7D7D37B83D545813_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C(C)C)N)CC=CC2 | 684E6EA2F2BF0769_05B85ACF77B5364C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CC(F)(F)F | 8D0A5F2568ADDA99_829F70CBB3F7FF23_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C=C(N)C=CC2=O | 441140259B561BF6_09398C0CF1C445E0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC(F)F | FE3C36BB774FAACA_902C71EA2F98D923_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(SC)N=C2Cl)Cl | 8986DA8D8E04FF52_BDBD56CD490F764F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2CCC2 | CB101D25492A8A66_5D7BA9164F8BA493_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=N[N](C(=C2C(OC)=O)N)C | 0842CA275B614FDB_BD30581FF3C8447C_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CC2(F)Cl | 88E75DCE27F5B549_DFF55AE78D0931D1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2=CC=C(N)C=C2 | 0E0F74C46C09677C_1E5725D2A192E9B0_6031_UN | 24 |
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