smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SCC5=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N5)=O | 87AFBC96390DDB9D_CF2D77302CF44A15_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3[S](C4=C(C=C(C)C=C4C)C)(=O)=O)=O | 7BCD3BFFB662B161_B7BE2EBA673B4E81_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C(C)(C)C)C=C3)CCCC4)=O | 151065F57A2293CA_99AF508DD803F2BF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC3[N]4C=C(C=N4)C5=CC=CC=C5 | 142FB8DF6E5371BD_994345289A887EA0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3)C#N | F5E431B38A191283_F72B269DE9C069C8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)C3=CC=CC=C3)=O | FBA2FC3EB05DDB68_4ADA9754FA3AEBB8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)NC4CCCCC4)=O | 8F233AE6877E07EF_F48E414E090FA533_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C3=CC=CS3)=O | C6940E87ECC56E8A_A9F1F94C42450BCD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=C(OCC)C=CC=C3)=O | 8E6C1BE34695EF70_9C8B162D892EFFA3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(NC(C3=CC=C(CCCC)C=C3)=O)SC=C4)=O | E03B318C99B65395_7BF1E5C21F42FF87_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3C=C[N]4C)=O | E404B0464849F7B5_F7731EDFCAD8A8E1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4CCSCC4 | 33345504743D0ADB_52E6C91EE7B56FCB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)C)=O | C532A9A5CCBCA2BA_6DAD41E51CC48EE9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4N=C3CCCCCN3C4=O | 8CE5E8C4973667C8_09FB11CE02F287DB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)N=C(N=C4C)C5CC5)=O | 7D2C1BD492C2EC10_23240CE2CFD2C88D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OCC4CCCO4 | 3A4C0FE4B33839FC_54E553B7A5D8AF91_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=CC=C(C)C=C4)=O | 1217EDFDFDCC4A31_F5AF7016F2B7D2A8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CC(=O)OC4=C3C=CC=C4 | 9B6323F648363A85_69B364E7B779BD9D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]N=C3)=O | 23B300530326E035_B935FC0D0C9ECDCB_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC3=C([N](C(C)C)N=C3)NC4=O)=O | B09CD94FC7E143D8_118C3B015B23AB4F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C)=O | 2E9DD86CC8BDA0D9_F9A0170D2844C86D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OCC=C | 65A3DCD5CD8D9539_CB0AF9CE3997A98F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC(C)=O)=O | 392C62D284C2F80A_B135A7028C2CFD62_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(COC3=C(OC)C=CC=C3)O4)=O | AEDC14288BD21CF0_A47D2EC09D15CB1E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3C=CC=C4 | 2A950D6726A7E0B4_C31441D4CA405C50_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(O3)C4=CC=CC=C4 | 3CF1CB8ED5919A4C_6C66EB7ABC32FAA1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3=C(C=CC=C3)C#N | FC1ACCD977DABA3C_EBDFF936E9BB3325_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5CCN(C(C4=C3C=CC=CC3=C(OC)C=C4)=O)CC5)=O | 338359937BE0B9D6_02458A9ED71C7C1B_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C)C=C3F)F)=O | 05DDE75AC1764CA8_5505D73E8FB281AA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCC=CC)=O | 43E0775A23B9D1DC_2F5A3750D4955714_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCC3C)C)=O | 0A6A94E0C1D33745_601670C0C7EDF20C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C=CC(N(C)C3=O)=O)=O | A8212A5C4BAD458E_899F229A07E7A8A3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3CCC(C)C)=O | C3B7C1DA5AFB91E9_23752EC6B9232113_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(OCC)=O)C3)=O | A9939FE2495D7799_D0FBFF7ED7802685_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(C)C)C=C3)[NH]4)=O | CBC5C885E62FE0E1_EA020703E7DCFAF1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NC3=C(C=CC=C3)[NH]4 | 4E94B298A039F1A3_C72F718B982E0611_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC4=C([N]3CCC)C=CC(=C4)[S](=O)(=O)N)=O | 8B663446E658259D_64832EE00E644522_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC4=C3C=CC=C4 | FC118D868DD44DDE_924FB2BCE9CAD0B5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N(C)C)=O | A77570EA1DC90AB4_AAB2147673E08B14_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=CC(=CC=C4)F | 50A84EF77B08EDEB_0FFB5F79721A35A3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C(=O)C3=C(C=CC=C3)[S]4(=O)=O | DA800EB78F8A7DA5_924FAC253D3B4D98_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4SCCS4 | C05CD14B496C11D2_1B90DE6A7B7A9908_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(S3)C)CCC)=O | 7321A66A456A6FDE_9AF7F23323182D41_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCSC)N4C(=O)C3CCCCC3C4=O)=O | 9EDB859F6604E37A_E2CB09A73DF1BA01_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCCC)=O | FBE667F349742A91_BFFEAE8585C68C8D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC(=CS3)C4=CC=CC=C4 | 0E6815F2C50EAA90_6C2129F1650C9170_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C)C=CC=C3O4)=O | 27D99412C6A03099_FF7B594AE7133939_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)CC[N]4C=CC=N4 | CEA8FCE0083D1AAF_1B390F48EA9CB325_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=CC=N4 | FA0597C81668F6D3_D769E52B1645C81C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3[S](C4=CC=C(C)S4)(=O)=O)=O | D80761D004680B32_3AD1766C17CF4813_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N)(=O)=O)F)=O | 029AC9CA9C46C84E_6B38D29400C287B1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C([NH]C4=C3C=CC=C4)C5=CC=C(C=C5)F | 75D0341C1282848E_D9423D65AC76A6E2_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC(=S)N3CCCC3 | 618EAE036E11DA5F_1A16DE332D66B204_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)OC3=CC=C(C=C3)F)=O | C58A572BB4AFE05B_93220020D8FA6CB0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(SC3=CC=C(C=C3)F)C4=CC=CC=C4 | DE9B54C888EA3786_7EDEF628643E93F0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCOCC)C)=O | 0D6610D1CD566F89_1090990E29C67495_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([S](N3CCC(C)CC3)(=O)=O)S4)=O | 86A4E03C4298E50B_EED1D09C4F687534_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)CCC4=CC=CC=C4 | D15FFD0A45D3F6A8_EA30C8981CFEFE0D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CC(=O)NC3=O | 8C6066A6E05FB116_1C397D979DD0A097_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(NC(C(C)(C)C)=O)C=C3)=O | 9EEF6D2DE5AC7BB6_2B9844235D16A1BF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(OC)C=C3)F)=O | 927AE1AB295D3516_4F0803777544BD75_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCCC3=CC=CC=C3)=O | 0B3BD80DC1CD31A2_51E9612CBA170CB2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC(=C3)C)=O | 2C32E7A556812F95_E2ED062772FC7B79_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NC=C[N]3C4=CC(=CC=C4)F | FE1B6DCAFAAA6A96_EEA2D424F55B96AA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(CC3=CC=CC=C3)[S](=O)(=O)C4=CC=CC=C4 | 0ECD522905A25B3F_4277A0E3B884E0A5_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CO[S](C3=CC=C(C)C=C3)(=O)=O)=O | 9D6A6BB98DB46490_37EE2E64881E324D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C(C3=C([N](N=C3C)C)NC4=O)C)=O | B31AB6006577EFF9_5D5FAC5F1B00940F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C[N]3C)=O | CC879E4F8F208A17_7A7D78ACBA64B1BB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)NC4CCOC4=O | 6CF5D7A9134EE3DC_6BBF1A01AFC61878_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=CC(=C3)[S](N)(=O)=O)C(C4)=O)=O | 73C39E0D5B84B6E5_95F71B5638970A9E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC(C)N3CCCC3)=O | BC29E0318D343840_52DC405D47EE03D8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC4CC3C=C4 | 36E04722B431B289_C71781631A827498_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCCC(C)C)=O | 8D4C018AB5D4AA24_521E0C09A29F04B7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=C(CCC)C=C3)C(C4)=O)=O | 2087EAF5FEDB380A_3A5549917F84E2E0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C(OCC)=O)C=C3)C)=O | B1B7E5E6685B57F5_71D2EBAE1A413E5D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC4=CN=CC=C4 | CE1E86832FAA05BB_5EB22AF779C848C0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CCC3=CC=CC=C3)N=N4 | EF10E29680A74479_4A989A24144CD9C1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC(C)C)(C)C)=O | F220A8BCB10778B7_99B430539E26E11E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[S](=O)(=O)O | AE21859458BC39E8_EE37790472EF50AA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)Cl)Br)F | D7102E75D34A09CF_A4759E90E50F2B32_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)OCC)=O | F61604F6C0EBC7BE_36B12655389E2B8B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)[S](=O)(=O)Cl)[N](=O)=O | C6FD6628DE6F8FCA_DA38A7CB87A2283B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CCC3=CC=CC=C3 | 185BCD4EEA25C471_8762520826952AEF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)(C)[N](=O)=O)=O | 89DE82ADCC3AE94B_136E88E8264D6330_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCC4=C3C=CC=C4)=O | 18E4E4DF94F91740_AA98D36E5B2FEE13_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NC(=C(CC)N=C3C=C4)CC)=O | 6CDDA281B224EED5_B6D9184B23B29019_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=CC(=C3)OC)C(=C4)C)C)=O | ADBD9962D0A94735_72204BBEE85C2D91_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC(C)C)C)=O | 75B5043C3B91F79C_29DDB114CF02C166_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)[S](N(CC)CC)(=O)=O)=O | 0AC871E338519472_F35EA7AEFC4BF559_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCSC)N[S](=O)(=O)C3=CC=CC=C3)=O | A1A6179D39B6EB1D_F82DF906A514ACAB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C(O3)C4=CSC=C4 | A3A00F303141F3F9_4E41A3A0A51A6DE2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(OC3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4 | 1C684FA7523DDA27_B5F6C1C9312EDDFB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4N(CC3=CC=CC(=C3)C)CCCC4)=O | 1CA7E0C22B9A32C8_80D4234FFD0CAA3E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(CC)C3=CC=CC=C3)=O | AFC96B52E9CCFD35_FDD2183DDA75128A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[S](=O)(=O)N)C)=O | 311257AC999BEE35_786BA9C62D5A9776_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NCCC)C)=O | 5AC617719AA834B4_0AEA721FEB4FD297_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC34CCCC4)C#N | 569047514A2FC8B7_8CD6C1F305AC8127_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3CC)=O | 59681767F4EC8B57_48C79E76A4F9B118_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CF)CCOCC3 | F2B007B1ABF702DB_A29E23003C6E56B9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)OCC)OC4)=O | AAE8B59E5949145B_9A884B9FB558863E_6038_UN | 29 |
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