smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
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CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=CC(=C(OC)C=C4C=C5)OC | 2054A2A516E154B4_830161E3132725DA_6031_UN | 34 |
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CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C(C)(C)C | ABEB31811C699894_B692B6A0C38C56A5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=CC(=CC(=C4)Cl)Cl | 59016289094A3CFF_5F203E48378428AD_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CNC4)CN | AA4E36529DB68C1F_646C6041E7699BE1_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CCCl | 8AEED3D50591543D_B257C75C23E95E7B_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCCCO4 | 01966DA65C3A06EC_4D2C397A329B700D_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4CCCCCC4 | 10EF3E9BE3CC49CB_3045FF06F53F4404_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C=C4)OC(F)(F)C(F)(F)F | 8FA25150460F5732_878483766C3EBFC1_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45[C@](C)(C4)CNC5 | CE2B0F3AB0578F2F_2251EF6EA06A7D0D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC(F)(F)F)C4=CC=CC=C4 | 4AA2CBC2D487B9B3_E810094DAD4317B4_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C]4(NC)C[C]5(C4)C[CH2]C5 | B3738292BA7890D7_623C6FC78EE88DD6_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5[C@H]4CCCC[C@H]4[C@@H]5N | ACD334A17F104F86_584165A8A64F2CB8_6031_UN | 29 |
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CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)COC(=O)C4 | B5F633C2F3EC3D73_20B38EBD5B4C69CF_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@@H]4C(OC)=O | 8F5F6EA84B062D98_31A279AD1A98825E_6031_UN | 27 |
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CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCN4[S](=O)(=O)F | 3EC3429266311D0D_8FD29896077564BA_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)CCCN5 | 6CAF591902CE77D2_3C9BBD56DB92205A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC=C | 3B6B9863F3475104_61F3797F088CD2DF_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=NC=C(C=C5)C#N | E9A5E5C1AE7593FC_7673B12746307020_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4CCNC4=CC=C5 | 4D95CBAE1A7C7386_02E31FA9383E6D70_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C([N]4C)[N](=O)=O | C6C5C6CFDC1EC582_EB1D6510D6FB1AB8_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@](CN)(C4)F | 6B99A5FB80314DA6_BEED5FA639EC1522_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CN)C4=CC=NC=C4 | 4592B16D9B9D1984_472EC8A0B3C01BAE_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNC(C)(C4)C | 5D168C76ECEC58B9_FE12A9600030DFBE_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(Br)SC(=N4)CC | E89CE62AEB873DCE_3D834DE23398C5DA_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNCC4N | B36AE6DC7B2A999A_BC0FAA5381B88E39_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@H](C)F | 8818DE73A9B0B6BC_8CF2CBA261FF4F4F_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)OC(=O)C=C | 99191C002D5A24C2_D486639FF671C0F3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC(=N4)C)Br | 88F7A07636568FF5_0CD06882D208DAC9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(C)C4 | C3445662B57834B9_795414C9227C3AA8_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C(CCC=C(CCC=C(C)C)C)C | EC2D1A0751B8A78F_D42C318AD3FA63D8_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5(CCNC4)CCC5 | 1BB16F06953A4425_78434C0A7316ABA4_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC45CC5 | E92BAAEFD9DBD4F4_A49BEECD902D3324_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(C)C4)N | 81DEA197B403FDE5_97C2473FD5DC1B2E_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)[S](C)(=N)=O | 309E60784321A72C_CF12BB17548CAB97_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4[C@@H](CNC4)C5=CC=CC=C5 | 336E17712B63CB89_DF676EA93BBE4A13_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(C4)OC5 | 80DC9AA04240C164_BCB24FD59BC95A6C_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNC[C@@H](C)O4 | 8E806CE392990E19_583EFFA37C43A757_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN(C)C)(F)F | E10A04B63905C488_6BB3A02D322C3CE2_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C(=N[NH]4)C5=CC=CC=C5 | 27E44283CCC87EB0_30643FDB1779601B_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(SC)N=CC=C4 | 74877AAEBC19B9CA_651147AA7C6164C7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCOCC4)C5CO5 | 5E9BA7AE8F9309A1_8512B7BB33D68CB9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@@H]4CCNC[C@@H]4C=C | EE3A546EBC01F4E1_1FE9BA60A1BA4CFD_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(CCNC4)N | C13C0D0C7BD53FAB_33C24CE751A4AFC3_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]([C@@H](C)N)N | 6E8CE6ED6F244C88_C8DD38BE0AB728A5_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCC(F)(F)C4 | 8063BBDB5DA121DB_3B4C5AB2F4F044FF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4CNCC4 | 8A3435F61EC8520C_425BDC6FF8E8F031_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C(=O)C | 782DBCECB04FBD22_915D89F6228FEBE0_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC(=NC(=N4)NC(C)C)Cl | EB0993A203869C84_A367D78CFACEC9D6_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4(CCCCCC4)O5 | 7EB811C49E5F7E9C_F6FB98D933C16ACD_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)NC(=O)OCC=C | 20FA0CFFE94BC8C5_BCDB16F3737EC0EF_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4N)C(F)(F)F | E53ECEB45949B4FD_78CD852DE0241177_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)CNCC5 | 113AA5691F9CA850_057409CFC34137AA_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=NC=CC(=N4)C | 786996C92B800AA1_EDD9968FC35E2986_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](C(OC)=O)NC(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 8DDC736E885DD9AA_156B1F2D40AFE4E6_6031_UN | 43 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CO4 | D8FA75672D884212_8ABA0CD38AB4CBAD_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CO4 | C4E24B0F1D4A49F6_6DB55D5A0470808A_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)(C)C(C)(F)F | D74A737E81CA7ACB_6FBA898BBCC9E385_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(C)(C4)OC5 | 218DA779EB5E1996_980F9AD7EAF06FD0_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)CCF | 8BBF5338383CA8AB_B457D29CEB0008E8_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(=O)N4CC5=CC=CC=C5 | 032CDA5F54691C52_5EFA61996A611DA9_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C(C=C4C)C)OC | 344F3C1A4C1809E1_C9E47929D8D6721D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCN | 8EC642B70E378045_33A0BE3A71EDE196_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C | BF01A7009BF2354F_7C319C084399CFC0_6031_UN | 39 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C(=CN=C4C)[N](=O)=O | 14B0874A8C165186_FF5D49981C9CCCC1_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C[N]4C(F)F | 84F1C6E926ED7516_017076D1264646BC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4C[C@H](C)O[C@@H](C4)C | 8C61A7A2EEBD7AB8_47770259274A9686_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(C)(C)C)OC=N4 | 954176689D219CD8_D1353F70BB10CBF5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C(C4=C[N](C)N=C4)N)CCC5 | 81B52E3FD81C1D22_9217B85D52A87440_6031_UN | 32 |
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CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5C[N]4C=CN=C4CNC5 | 3094F25C260AF8EA_B24210C86EFAEB38_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]([C@H](OC)C)N | 61818A8A6D9F9C59_5EDDC204076173C0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CO4 | 50FE9FA95F3B50A7_89E79CBD69D9CD6C_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)O[Si](C(C)(C)C)(C)C | E88DD933E82F5D0E_1891B50427C39F15_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC45CCC(F)(F)CC5 | B71D1F9D0AE15E7E_F9FA61ACAC498BA8_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]5C4=C(C(N)CCCC4)C=N5 | CD34402ACF8D4131_D777A0E2BA9C0EC6_6031_UN | 32 |
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CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5OCC4(CC(OC)(C4)OC)C5 | 094821FE86B66F61_CF273E216534E33C_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]5[C@H](C[C@H](N4C=C(C)C(NC4=O)=O)O5)N=[N]#N | 646FB28B7BFC943F_F2814DCBE3379491_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(F)(F)F | 53CA23E2C8463BAE_79590D5621D34DA7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(Cl)Cl | 7CEDF8C3BBB831E1_87CCB88EDD35063D_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[C@H]4C[C@H]4C | 11D08DEF25ED17D4_2A9D1282687C20C5_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCOCCN=[N]#N | C0352C8EFB370271_223EAC0F12586D08_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4[C@@H]5CNC[C@H]45 | B2F89427F5258530_3835E397CBDAF740_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(OC(C)C)C=CC=C4 | 5441FCA8A8D53E89_36038483CCC8BC07_6031_UN | 31 |
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