smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)CCC=C | B91717A917FECC05_FE72159CB33CE8F4_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=NC(=N4)C[S](C)(=O)=O | 816ABB99B5D8387A_DB1DC46C11FC8156_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4(C(OC)=O)CCOCC4 | 10E65C1CA4B3F7A7_9C8E058000CF072D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=NO4)OC)Br | 75DE56372EFD03EA_5515464F9D3072E6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COCCN4)C5=CC=CC=C5 | 5F814D295AB938A7_09C0C8CA91A211D6_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)(C)CN | 49C349309EE193F0_5B4719C68F9A0612_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNCC[C@H]4N | 721B8CCB20B4F8E7_B60DF0E6D9B01EAA_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CCCC | CB84AAF2F7643328_02DF766EEBE6321C_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C(=C4)CN | 62E3A656738D95D0_87290F170FBF375E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC4C5=CC=CC=C5 | 7181B71C29430C87_FECA55314AC7AD30_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45CCCC[C@H]4CNC5 | D7B17CD0EF42321F_A042D48AE6C9B8A7_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCNC[C@H]4N | C79B6DAA3821DD97_4FD9404CD5CCD08F_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C[N]5C4=NC=C5 | 7D27D59CA576FCBD_764E6AA5188FBDBD_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([NH]C5=C(OC)C=CC=C45)C | AEAF344AA19AC926_AEF6DE7E23EAC14F_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=C(N)C=CC=C4 | 03A2612618365578_43F5C078AFD70FB3_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[CH]=[C]=[CH2] | C58CA129DD60E2BE_1610A35966EBA051_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(NC)C(F)F | D58A47C4F2A883AB_16297831F662C3BD_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC4=COC(=CC4=O)COC(C)=O | CBD3493C58D17ED9_9AEE5C8B5A140DA6_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC5CCC4C5)C#N | 216EE62956B5D570_EF94A8A7064758A1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(Br)SC(=N4)C | 5D1A5EC13955765C_E45000651371A1DE_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C(OC)=O)C | 16A7E7793EB3F23C_E62029EFFFA38162_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4)I)F | C563ED664C82F1BD_699D69E8D6C52FA4_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](OC)C | EE5C01C244772352_CC8E1FCC8ED4AA50_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN(C(OC)=O)C | E4A42782AC1AF661_CB8C818063BE5506_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(N(CC)C)=O | 557DB92FECA07F17_840F8249EB5F5638_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSSC4=NC=CC=C4 | 32E159EEDD70C24F_D6FF04EA7E1ED196_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4N(CCN(C)C4)CC5=CC=CC=C5 | 13FE839323ABBE24_F038A06DEB4C72B7_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)C5=CC=C(C=C5)C(F)(F)F | 4E2E7FCB69FC012B_4835D33336563208_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]4(C[C@H]5CC[C@@H]4C5)C#N | C81E2A646288E0B6_5E9EFEC8363A2FBE_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CCN(OC)C)C | 284C37E45C8385E5_46AA2EF164F246CA_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC=C4F)Br)Cl | 49BB9DB4C08C7DFE_1B772298410A7D11_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(C(OC)=O)(C4)CO5 | C7E36D2F62F2FBC7_2B40130E30641BCB_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C(C)(F)F)C=C4 | 0C93BADDB5D237E5_946BDB26C51640E9_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(C(C)C)CN | BCD2B0D9B3EC14BA_E0C9E45442DD66BF_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)CC5CC5 | A86868CDBA8AA97C_6EEA134F4FB76099_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[S](=O)(=O)CCBr | 1AD806E9638F4617_A3B1BEB5AACFD698_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4N(C)CCOC4 | C18514088764F03E_0C0B2356A9F1E0FE_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCC4=CC=CC=C4 | D94AB1C7A30233CD_C052A379F1B23885_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSC4=NC=C[NH]4 | 949AC0095BD88E33_C9A50687BA910DB5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CC[C@](CN)(CC4)F | F3ECFF5031302B0C_3E53DDA2735159D3_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4OC(C)(CNC4)C | 30F83F60CF9479E4_048C346384593899_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5CCC4(COC4)CC5 | 1F1833F610E3E56B_9AACB615F80D556B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCCCN4CCCC5 | 8942D1FEA82F161D_C93C728C5FC5AFCC_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)C(C)C | D034A3FC2ACAF3FD_7C44308005714737_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N4CCN(C)CC4)=O | 067320A566EC6FE5_198D53223BC481A5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(Cl)S4 | 95D0627F4911B471_24535DB94DB79FC5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C([N+](=CS4)CC(OCC)=O)C | F2797D3E3BA395BA_B4ABA0B87673E609_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@@H]4C[C@H]5CC[C@@H]4C5 | 15A20F89D232C5B7_D03452BA2D5D4B80_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=NC=C4F)F | 4F866C2BC6E396BF_388D78257E22F5A2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)(CN)CN | E19A66C7FC91403D_0A24C0E9C29415B5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]5C[C@@H]4CC[C@@H](C4N)C5 | BD8E2B6D0FB96308_BC0D6A618672049B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCC4CCNCC4 | 5B67FC17D661EC03_736B84CE9822F308_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(NCC4=CC=C(OC)C=C4)C | DC99463B4CB73C1B_98FD8054920EFF06_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C(F)(F)F | 9C5BA2A0E26D8848_A58532EF350D786A_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=CC=C4)O5 | 81DB495722ADDF40_6D978224A1B1966C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCCN(CC(C)C)C4 | A65335B27955F6DC_FEF793EA447845AE_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(O4)C5=C(C=CC=C5)Cl | 93382CC3B56EFFC7_F1A0E496409E2037_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC(=CC(=C4)OC)OC)CN | 8BA6D7C92B5DF0BB_96B737160BBBDF71_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5=C(C=CC=C5)F | 586559024A949F1A_0F3F150F08E7B852_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCCC=C | 567AA3EF8177B238_D7355AE9428C5C45_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC(=CC=C4)C(F)(F)F | BD1678E8C0B4310A_8E56F02B0A836325_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CBr)(CBr)CBr | 6733A5CA020A9EBE_006FE0E1E839B239_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)C4=CC=CC=C4 | 922906E26A09B6B6_59243B3557CB4B81_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCCNC4 | D0B059DDB91CE93A_BC835CFE40656210_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=O)OC4 | FC07135B2777CE2B_532DD000C21AAD83_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CC4=CC=C(C=C4)F | 50D97186DD032F8B_1DF714769E4AEBEB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCSC4=C(N)C=NC=C4 | D984740F87B07907_B15B5D99C5EE5D9D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCC(N)CC4 | C2D2249C163F0564_EE9CF218DC88CBD0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(SC)C(C)N | E54E4D002C20A901_C4E22A980BECD1BB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=C(C=C4)Br | E233FD7D86B93181_90ED21681555857E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC[S](=O)(=O)CC4 | A6B4CDBC353F8080_29A9838B11F8F810_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(Br)O4 | 753B9CFFDFD88680_3F59BD5B406124C7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)B(O)O | 92681CFF8DDAC0DA_CB8407777177AE06_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCCN4C(C5=C(N)C=C(C=C5)Cl)=O | 60672E5AB29D7FF6_EFB4051BD5A5578A_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C](=[C]4C[CH2]C4)F | 57A6A88724772703_82AD61D08698B7AB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(CC)O4)C | CF608D5E3E6980E6_131B179418A518E3_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC5=NC=C[N]45 | CD507B01AFC47047_6415FDBCEF764890_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(C=CC(=C4)Br)Cl | 7397C2D995C22EF1_E4DAC8B4A3AC054A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCSC(N(CC)CC)=S | 8AE8F8B08576F9FF_709C8B160808C163_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)C4=CC5=C(C=C4)CCCC5 | 9ACB5D67B49786DC_FE415AD2CDF449A0_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CC4=CSC(=N4)C)CCNCC5 | E0AC9F13214C10B3_4AA7FACB1D3EFB10_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(N=C4)C=CC=C5 | 1891F1ECCF8545A0_6DA6B02C4ADF845A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC5=C4C=CC=C5 | 78C9D7BD618923F4_75EE480AE64B8B19_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)OC5=CC=C(C=C5)I | 7F0BF380970DE06D_1933ABBB5FC70487_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5N(C(C4=CC=CC(=N4)N)=O)CCC5 | AAA52E75AA5E3706_B91B85B00584D062_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C)C=C4C)N | 63A08303D3DCF254_B52C501141FA670B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](CC)C | 6E368E6EA305E29C_46AD16E73C27CD14_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C(N)C4=CN=CC=C4 | 43B47CD151C40AE5_EC58B7689F843F6B_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]4(CC[C@H](C)C4(C)C)C | 66440EA40F593DF9_2AD1435FAA80E60D_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN[S](N(C)C)(=O)=O | B7952DFC7901F00C_D0E070BDAC706777_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC(=C(C=C4)Br)F | 0E9672F93911D71D_B322B8E9B377C192_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CCNC)C | 6F005D748FBD5D3B_A9AC38B9B58C906C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC=C4)C(F)(F)F | 37643146016624A8_88937DEDBE88C57F_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=CC(=C4C)N | 51E308F7BC14BE3E_6EE67AA91B07AC7A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC=C | 0856214F22DEEB22_E1DCD857C9DA9D85_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC(F)(F)F | 6F9BEA588E00E0E2_DF09D8F549E5B341_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C=C4)Br | B4D01B7753A8791F_258ABA3757775D8A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C=CO4 | 6BFDAC2D4C98C18C_FB750EF74A9C3281_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=NN=C[N]4C)N | D5BC008A0A95A418_15669B2C09CD63F7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC45CCNCC5 | 9A541D847C68C089_B9E4200730B8A27D_6031_DP | 28 |
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