smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C)C=C2)N | ADD1D3F43B66CFE1_3A46952B6FCC76AC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2C | 409B56E4B8CB1FBB_AA20624A3968257E_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2=CC=CC=C2 | 88622ABFDBBE3A1C_845D4DE2A4FBB072_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC(=C(N2CCN(C)CC2)C=C3)F | 4BD386C05412BD29_93C754B355084CA3_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2C3=CC=CS3)C4=CC=CC=C4 | 3D701E463937DFA3_1B549DD14325009E_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCN4CCN(CN2C(=O)C(=O)C3=C2C=CC=C3)CC4 | A0334E2F14E60BD3_CCDDC0204426C78A_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCCN3C(C2=C(C=C(C(OC)=O)C=C2)N=C3S)=O | 4882F030C3CAE8B0_8B876050464442AB_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)C | 30AC0C771B37E91C_87805802CA583DDA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)N | 6614C3E9C8FA492D_4ABFC760C899356D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(C=CC=C2)[N](=O)=O | BB999F9E7D5F5C82_21A14F90253F8627_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=CC=C3 | 727A2FB3A67990AB_F2B2B78E02B55C85_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC=C2 | E7EB010DCF2AFBBE_65646F87580943B3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C)C=C2C)C | F4D8CE21B32FA848_46F139BE4BB98A55_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCNC2=O | 126C456B8AA61AF7_EBE59CD2D18732AC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C=C2N | D81A2E3ECC0F7183_822A15B60473DE38_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(C)C | ECC2CB45ABD775A2_F41B7A45F186F2DE_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2C)[N](=O)=O)Cl)[N](=O)=O | BBD1736FBFDE042C_7DFB6C5194AE920A_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC[N](=O)=O | 3BB77469896BAC6D_1A3FBDFA66FE77FE_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2C(F)F | 5B48304BDDDFD962_8A7BD29F1556C36C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2)F | 10737301077E35DE_5A4627064CBB7D14_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[NH]C3=C2C=CC=C3 | 5488696C02448605_F44C8999852E2103_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2)Cl)OC(F)F)OC | 5670B9D828262B46_80B15B51ABA87012_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCNCC2 | EE32B30F7EF29603_FB804F36AA476813_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C2=CC=C(OC)C=C2)N | 07A1FA2DA3E4DBD8_7CB7CA2A52C95531_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCC2 | D833964CAAC687AA_0915F83BDF0BDBEB_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(C=C2OCOC2=C3)Cl | 4012A75541174C6E_6634E6C85075D260_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2OC(F)F)OCC | ECB2FA27925D764E_E8EDFE88DB8554FD_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C[NH]N=C2C(F)(F)F | A000F52603BC989B_A9F3AA6964950EE7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)[N](=O)=O | 2E2CC20ED7FD3654_CF914776B1D4536E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=C(C=C2)Br)[NH]3 | D539F791AD7F0D5E_2275D4C9E705C312_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCC | 97AF8CF3DBECB4D7_0C54B52938F68DE6_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=CO2)C#N | F6FB868E8F61ADBA_4875347E726246A9_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC=CO2 | 099DF58572D9F5CD_DCBAD17F27261133_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(O2)C)C(OC)=O | 6C8B1D005FC2CEF3_42F069F354C7E926_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2C | BEA8C5358E485A04_C7F2E92E20E4BE84_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN | A5FA59D158A2935C_43E755853459BAC0_6031_DP | 16 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC(=CC=C2)OCC3=C(C=CC=C3)Cl | D16A1F0B697CD597_7277485EE8E5720F_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C([N]2N=C(C)C=C2C)C=C3 | A1B94DCD7D633957_F10F681C294A51D9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2C(C3=CC=CC(=C3)N)=O | 4B76A7362E11690C_729745477ECE96E3_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2C3=NC=C(CN)C=C3 | 5E7F6A78E9B2D2DF_9725457B37C287CB_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C(=C(C(OCC)=O)C4=C2N=C3C=CC=CC3=N4)N | 8634CE2BD087BF8E_D4EC5AE4510C49A4_6031_UN | 34 |
COC(=O)N1CCCC(C1)C(=O)OCCSC(N)=N | DBCA2A07741267F1_1C5D63972FC1878B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Cl)[N](=O)=O | EFB8FE5C4C345D45_E477C9320A747273_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)C#N | 9580E8F21B25C58C_5C1833281BE5BF39_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)F | 369F3929AB07C33A_7216CCF1F9CC973E_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)Br)F | 14264A7DAB349056_8FAC968DD8565D80_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C[NH]2 | 93C5853B812EDC7F_1A8BD059FB4AEC70_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CCCN | 953453D891D1C09E_732CCFC8F588836C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCOC2 | 1FE41B9166512973_DBF2310510ECD5F8_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](N=C2C)C3=CC=CC=C3)C | 91FD10895600BC4E_0ACDBBBD0BF8E036_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=NN=C(N)[NH]2 | B9EED8A21B97D969_80C6FE8705ABA3BB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C)S2)C | EA6DC03A946F8E09_63213C80541EAA2D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCOCC2 | DF4D99E4BB9557D6_C9553B374E29515D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C2)C(=O)OCC3=CC=CC=C3 | 70CD739629C573BD_A9D744831EC52D8C_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(C=CC=N2)C#N | D067349ECC56706D_DCCCBC3675F47BC9_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2OCCOC2=CC=C3 | C3C3398DD7A7C35A_5A583F4F9B08BA2E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCCCC | B51C68847685BE20_C889C1726A266FC2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CN(CC2=CC=CC=C2)CCO3 | 6FF8DE85863BCE11_0D55CCC9A66BD220_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)N3CCOCC3 | EEF06F14242ADCD2_0B467D1268FB8E16_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCC)C=CC3=C2C=CC=C3 | 2CC6FE50D2C9846D_26BC222A43B15AF3_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CC2 | DF800F98FF393C17_63D85AB10948CB15_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC2 | 5EC34BCBD9398030_ACC23F23BCD5D528_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(=O)C2=CC=C(C=C2)F | 3FA8ED9B4E48BF69_123B12D440812EF9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC(N2C=C(C)C=CC2=N3)=O | 58A6B0C18EDBFE70_2FC5F22881DE2B80_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC(=O)N2C(=CSC2=N3)C | 0E97B79BE1974F8E_E46DE46C51D42820_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)[NH]C=N2 | C48E4F456541D4A6_541D7335DA9947FC_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)N | 251C2F18097ECED5_D0218625E3888315_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C(C)C=CC=C2)CN | 4770B1247B3BDA6C_510D5BB5F6F2AB47_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)OC(F)F)OC(F)F | 4A1602DBF2323A0D_3C48A68711B0C8C0_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)OCCO3 | DC9D215C551F5AD9_D80EFF9DD145F277_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=C(OC)C=CC=C2 | 6CFCADD85B8D798B_1F6CA169C7A2E131_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(F)(F)C2(F)F | 46163431A1279AF8_9AB122EBB9A2AB77_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)Cl | FAB924B2DFE8940B_9534039B29999957_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(CC2=CC=CC=C2)CC3 | E93ADE1F9A5DA625_E1BB99406B4AFAF0_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC(=C2OCOC2=C3)Cl | DD10F582E934954F_F20C62543B7A8C62_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2C3=CC=CC(=C3)OC)CC4=CC=CC=C4 | 6411523D783E149C_CDBAB0BCE5A430A0_6031_UN | 34 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC=C2)S3 | 9A5634425833DA3F_51888F3ED1F00133_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(Cl)N=C3C=CC=C[N]23 | B4EF2EA762B291B6_07C354A6438F88D7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C=C2)F | E719985DACE15AF1_8033DDA584199556_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC=CC=C2 | 9082C1263C4C4ACC_D12572C0838454BF_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC4=C([N]2CC3=CC=C(C)C=C3)C=CC=C4 | 80C2DD29245FA8B0_A502FBDD970C7DE0_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C=C2C | FC8B632ECA21F56F_9295A2E9310EDDFD_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)CC2=CC=CC=C2 | BBFB0B13723E2541_0FF2BABD259BC892_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]3N=C(C2=C(C)C=CC=C2)C=C3N | 2A399003D1DB827F_F0B3839A6F947C63_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(OC)C=C(C=C2)CN | 91E86E4C93B76FF9_C5B02B6AA7794164_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(OC)C=CC(=C2)N | 28C874D2F33F07A0_4F5CE3FD3EF36249_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(N)CC2 | ABCB1C5FF0E40BBD_22849C21F2366C9D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C(OC)C=CC=C2 | 51FF5582809E7320_E0D9D6ECDD03147D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CN=C(OC)C=C2 | 4D22EA814C9A2C82_31943E27F27B90E2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]3N=C(C2=CC=CC(=C2)OC)C=C3N | 515E8DE2B67C8AE8_95562318D706431C_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2)CC3=CC=CC=C3 | 751D2DD7AF718E59_DAF4ED42EE2FD921_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2)C3=CC=CC=C3 | D78EA291C77DBC6C_E32CF8E8E42E1B3B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C([N](C)N=N2)C=C3 | 342E8D89B9ACD455_0B2CB17AF0326CFC_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3C(F)F | 429733581455B262_1F18ABEDCEF2151E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C3=CC=C(OCC)C=C3 | E6E8C06F5B765E8A_F56E6C36E49D4E09_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC(=O)N2C=CSC2=N3 | 0E10AA7C7EE10AAD_E5870AF6E66A828D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC34CC2CC(CC(C2)C3)C4 | BC8BFAA1955E3A95_7E8D107B93FBD26C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=CC2=C(C=CC(=C2)Br)O3 | F8904106AA1A41F6_0D99B42577C71410_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(CCCC)CC2 | D48D164E5AF2B4DE_C4E0565AD5E4E2F1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2CCCCC)C=CC=C3 | 8CC60E227951E072_37FBEB893435DFB1_6031_UN | 28 |
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