smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(SC)O3)=O | EC474473893775A1_38446DF57B01FB58_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CCC)C)=O | 36AA2AE0B9E4632B_2A62E0DBDC7A269F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=CC(=C(C=C3)F)F | AC864B5F7E593BF9_A4EFC9E68BFE2569_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)[S](=O)(=O)NC4CC4)F | 3DAAB13049CFED13_67E7A6F8C4FB08B8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)C)C=CC=C3)=O | 8CC59CE7DDBF1B8C_3F1CFB2E69147217_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCCC3=O | 44D971AE3B6912E4_5071FFFDE86C3021_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3CCCC3=C4)[S](N)(=O)=O)=O | F8669FE651AF320C_7AF62D0657C0F703_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC(=N3)C4=CC=CS4 | 62CF8B46390112F2_FA711614FDC3EF88_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C([N](N=C3C)CC4=CC=C(C=C4)C)C)=O | 0C9868D6CF3461AC_A389C0E255652C35_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N(C)C(=O)C3=CC=CO3)C=CC=C4)=O | 3EF16CEC1EB43A46_6C48B72E70762089_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4N=C3C=CC=CN3C4=O | 3FD054B2FA70717E_588DAFAD682706D0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C[N]4C=CC=C4 | 86769F5E4E993ABB_986B2D7F496B0673_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC4=C3C=CC=C4 | 71E6500803604EC7_F8E18FBECA704B8F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C(=O)C4=CC(=C(C=C4)Cl)Cl | 02318E8430C11104_67E8DCE64289449D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3OCC(C)C)C4=CC=CC=C4)=O | 5F91CC9FAA8510E7_130C7EB4D8C5FFBF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C[N]4C=CN=C34 | 24A55E8696D690CB_C8EB18F9A749A3F0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC(=NO3)C)OC=N4)=O | 7D2921B2F394C0B1_C0F489D1E645005E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C#N | 9C4BDE16A6677DDD_22D71CEC7CED3467_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C([NH]N=C3C)C)=O | F20EE02EFE098FF9_7EAE80D67518FBBF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](C(C)C)(=O)=O)F)=O | A22D3EBDA8C7BE18_BD74FB8AE58E9EE0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C[N]3C(C)(C)C)=O | 19AC398F1D992379_D7B7087EB6C77E1A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4=CC(=CC=C4)[N](=O)=O | 11997321E7E62CDF_6C43CE53137B6EE6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)CC#N | 5BD72520C34E2149_AB49584F30D4E800_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCN(CC3)C(=O)C4OCCC4 | C0501D16FEE0FA3F_43E95D3D94D12541_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CS3)C(C)=O)=O | 92FC9FF69A5257B9_4A230EC306FFCB5A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(OC3=CC(=C(C=C3)F)F)C4=CC=CC=C4 | 55B7330964E500E3_37ED9B25DB66F093_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(OC3=CC(=C(C=C3)F)Cl)C4=CC=CC=C4 | 331A84623721498C_ADFBFDA4B48B00C6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(CC)C(C=C3)=O)=O | 1C39E1A35445E102_211638E44514EFCF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCOC4=C3C=CC=C4 | 3B415CC05F149471_D8B32E5749DE2494_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4(CC(=O)NC3=NC=CS3)CCCCC4 | F0E1994E89E5382A_14F239FD2C971DB2_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3N=C4 | CCCE2F54E32332B2_AFF183B8610F0A51_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCC)C)=O | D594D58C758B0E29_BC540630DCDC9116_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)NCC4CCCO4)=O | F1A69025AB6018E0_493E90AE78A71A69_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC(C)C)C=CC=C3)=O | CF78FD1321A50C0F_FDB0ADD2DA8DBE2A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)(C)C)=O | 59B2397085661F74_AAAA03C317FB1EAE_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC3=C(C)C=CC=C3)C4=CC=CC=C4)=O | 23295F61F8FDA061_10C74860C812934F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC3=C(C=CC=C3)C(C)C)=O | 1D9102F08D4B1C7E_26AF4C6363F060BA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(N(C)C4=CC=CC=C4)=O)=O | C5A0F9CBB9A3C713_5EDFA8B91DA5AA2F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C(=O)C3=CC=CC=C3)=O | 039A908F19C4AB2F_DD9B507A8FB85861_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=CC=C3)OCC4=CC=CC=C4 | F2C6FAD91C6424CD_190FC64B828AAB95_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(SC3=CC(=C(C=C3)F)Cl)C4=CC=CC=C4 | 80B7EF6243048FBF_BC4B520A4A1682DC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(SC3=CC(=C(C=C3)F)F)C4=CC=CC=C4 | 3C7CB5928E1EEA1F_CAF16DBBF19FE161_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(CC3=C(OC)C=CC=C3)C)=O | B8E6DB5A7DD35169_D116726F1F4E5EFA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3=CC=CC=C3)[N]4C5=C(N=C4)C=CC=C5 | 6F546DC9BF06F575_BC9DFE190DF24E7D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(C)N=C3NN(C(C3=C4C)=O)C)=O | 26E1FC279472E542_7BDBC1833B46A09B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)CCCC4=C3C=CS4 | B3276EEE3A1D0DD2_3E87CB62ECA40421_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCCC3)CC4=CC=NC=C4 | 2DE32C0A475EE689_96A587EC4AE7A809_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](CC)(=O)=O)F)=O | DE2F606492B1D7BB_4F6EE8EC4268DDCC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3=O)C4=CC5=C(C=C4)OCCO5 | 1F800342233E4502_B6D84ABB8F3BB57F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)N4CCCC4)F | 66B808C645CD704D_96D083B2978D7041_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=CC=CS4 | 9887B70267C9CF0A_B935896795F4C2DD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C(C)C)C(CC3)=O)=O | 88A9BC5C8187096F_1AB30CDC55813B44_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=CC5=C(C=C4)OCCO5)=O | 4F5D2B6E6489FB14_8C18A269AF406E56_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)N=NS3)=O | 6703244210F956E0_6A191C1DE876948A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(OC)=O)C3)=O | 45375111F0C662F6_019EA17FBED3D2C8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C(OC)=O)C)=O | CD068F272C0E565E_494A757CBB7AE32E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CC=CO4 | 531EA06C6A2374A3_2EC7A93347D95E6E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](C)(=O)=O)C=CS3)=O | DE442331FF29EB06_DE69D1F4F38D909F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(C=C(C)C=C3)F)C5=C4CCC5)=O | 9378CF52FE6EB81C_53415C2E72E77942_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C4=C[N](C)N=C4)=O | 137D181E72E4FD42_4BFE5FDBDC2119DD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C=C(C3=CC(=C(C)C=C3)C)C=C4)F)=O | BA5B607DF469CCCE_20501E6E995B762C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C)NC3=O)=O | B32A7A3D542E5C51_409DAD691F756A87_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N[S](C(C)C)(=O)=O)C=C3)=O | 49A6E2B7E07339C0_9BC58100CFF6BC96_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C3SC(=CN3C4=O)CC5=CC=CC=C5 | 1DCDEF615046F235_228896C7BE9C3396_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C=C(C3=C(C=C(OC)C=C3)F)C=C4)F)=O | 10C0B547879F7177_7C8A0D971C97534B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)C4=CC=C(C=C4)F)F | 1211C75B51024EF6_27BA73004A42828C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(COC)C)=O | 657A2C11C1712852_012E481EF0C1CDF9_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=C(C=CC=C3)F)=O | 4F8BD9143723B31C_095BCFF0F6E7BA01_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)N=C3C)C)=O | ED43BEA698E2A282_2FEAE3D63FD10AC0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C3=CC=CC=C3)=O | AD71040C08FDF8F5_FA4B4442DA3FF885_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)COC4=CC=C(CCC(C)=O)C=C4)=O | F3C9E8166B84773B_9585DE9D8D85E8D7_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC3=CC(=CC=C3)C(C)(C)C)=O | CA6983AE20C504A8_F033F81B4F120069_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CC(C)C)S3)C)=O | ECA70A0E73C6B0C4_E14BABAC5E18D23B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)CCC#C)=O | 07C7C4DAF2D279FB_3A6A1AD7DB55FDC0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3N=C(C)C=CC3=O)=O | 67B0A77AC574824B_5D2B976872E24136_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)[N](=O)=O | 1765047389F772C4_318B3D1A5531995F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SCC)C(C)C)=O | A70C482A9A959014_5945A8B3741E194C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)SC3=CC=CC=C3)=O | E4510C2955154B23_2A2AE3F657CF2D02_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C#N)=O | E83108094E26B92B_73F528167FA6A4FC_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=CC(=C(C=C34)C)C)C5=CC=CC=C5)=O | 2F17D9AFF6788624_0F6DDE2D4081B60E_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](CCCCC)(=O)=O)=O | 80E16269A88762C8_D1ADC1A67EE12ACB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3OCC)C4=CC=CC=C4)=O | E8284382DE92A286_91AC3D30787C8852_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCN(C)C)=O | 6F95EA92A5704A96_008266E38669BE09_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | FC630B52AEAF17EB_675DB8E202F06397_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(C)C4=C(S3)C=CC=C4)=O)=O | C4EC0F02CD4FC2D0_68455529B7719094_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=C(C=C3)C)=O | FA0A1B13D06442BA_D98475A1F1663A45_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3C(OC)=O)=O | A38F8461C3DE98B7_8DF32FC0356ABA77_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)CC4CC4)=O | 24DF3B800BED9A25_F870957541764D72_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N4CCN(C)CC4)=O | 9F68BA730E70C9FE_51D53DCF287C7AA1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)C)=O | 91948309A96E271D_C0355BC1377A5279_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4CCCC4 | A9CDC449A8E557F5_7059E4A1978E9CE9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4CCCC4 | ECF1024F161E52BC_8411BFF8594A3D49_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=CC(=C3)F)F | 71ECA11CF9EC3C25_FDA97BDABAFE2CA2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)NC4=O | 20105D6AC35952D8_538C533F22CFAAF7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4C5=C(N=C4)C=CC=C5 | 8B4EE78DCC9514A6_14868E38F12B5234_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3CCCO3 | D00230617C447B02_ACB26B509DC836C1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(N(C)C)C=C3)=O | 16A6987DC634FC95_6E2371736A013EF4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C=C(C3=CC=C(C)C=C3)C=C4)F)=O | 05435944007C7B31_3ED7DDC20433BAA2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CON=C3 | 4C9E452D8F99FEA0_2FB36FC365D244C9_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OCCCC#N | 25FE187AC79BBCFC_47D6AA05415F25F5_6038_UN | 29 |
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