smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H](F)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 7FB32335DB3ABD42_73D57C0F5AD4DD0C_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)C=NC4=C3C=CC=C4 | B27545E7E32D1364_7C322D0AE75B384C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=C(C=C(C)C=C3C)C)(=O)=O)=O | 3099BF97DAFFF1F4_5E6A3BFC88C1F248_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C4=CC=C(N(C)C)C=C4)=O | C41AA87FA7138B3F_4D21B0C19D4B716B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC)CC3)=O | 1518D12D46B68DA8_F797D89F6E14B5AF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(C[S](=O)(=O)C3=CC=CC=C3)O4 | 25B82B826188B89F_CF32D17FBB43F782_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC=C3C)C)=O | EA944544995C6987_46C144B1A9E440E8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC(N)=O)C=CC=C3)=O | 81591B4B420DDD84_64084A4CA78F904B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(N=C3)C=CC=C4 | DD67143797A7AA0F_9E60824D2DF46119_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(CC(C)C3)C=N[NH]4)=O | 5A81248C8996EA3B_AEA35BA7EB04554B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC=C3)N4CCCC4=O | 9099D1F4EE7F65E3_9B4ED4AE3520DBCD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCCCC3=O)=O | 9944B77FED4245EF_4C967A019D201A17_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3CCCC(C(N)=O)C3)C=C4)=O | CAFFD252234AB943_F179E7B38BB065BA_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C3C=CC(=CN3C4=O)Br | 863B8206F521B89B_A87616F33D92642A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)Br)F | F24D03A055007D67_E0561514F11AFB6F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(CCC3)S4 | 44FD96C9D1695C99_524AD5F8EA87655B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H](CCN3)C(C)(C)C)=O | 9B83F7AE4455C824_E168FED444DA3FA0_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=C(C=C3)C)OC)CC4)=O | 705C795F8423369F_A4600B26746CB3F4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CC5=C(C=C4)OCO5 | 2F198BEB3615F005_1F78568F8B15A82E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(OC)C=CC=C3)CCC4)=O | 467F996F36E76636_A648CCE87019D0AB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(CCOC)C(=CC3=O)C)=O | A2C79656E7F2E076_704DAC3F5804142E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CC=C3)OC4=NC=NS4 | DCEC2DF099F94286_96431E779EB4EB97_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3C=C(C=C4)F | 608F4560AB97EC5A_FFB63E28EE885B40_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(C(C)(C)C)C=C3)=O | 755A69AC18088109_A8D9676646F66BCC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4CNC3C=C4)=O | F44FEFB144EF4220_7C4F1492335EA735_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3C)CC4CC4)C)=O | 327530633A6CCCEC_F14662D371E44801_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC3=CC=CC(=C3)OC)C)=O | 35DA186B2B18BE97_460EC300463A3E46_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)CCN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | DEF87F3BFA284193_06B7409DDBD12FB7_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=N[N]3C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 6D8F4CB0167CAF4F_18F59FA1171F54AD_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CC3(C)C)=O | F9A2A3E74973B5BD_1B2E972A6615F420_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(N(C)C3=CC=CC=C3)=O)C=CC=C4)=O | 633DC83C160E77C4_9D43714A9175FE95_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN[S](=O)(=O)C3=CC4=C(C=C3)OCCO4 | 41FF8A339D1891A4_35697A03ABBE2D2C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4CC4 | C1936B4803150C6B_889BF4D40ED7A11A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CN=CC(=C3)OC)=O | FE604E1CF531FA61_B217FF318923779B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCCN3C(=O)C4=CC=CC=C4)=O | 0B3B9661617E3362_30F38389F763B4B8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)C4=COC=C4 | B817986492678CA2_81C92891E7048AAB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C4=CC=C(C)S4)=O | E9798BF63F8B6D8D_A7CF41643ACC3007_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)C=C3)C=C4)=O | 2F95ED345A78F6A0_25D211AAEF71EE09_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=C(C=CC=C4)F)=O | E6ACF4F5AFEAEDB2_4BD9DB71C11780D2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC=N3)CC4=CC=CC=C4 | FEAF8A22B5E3A079_359AFB7C3A87492E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)C=CC(=C4)F)=O | 6CF9BFE4393B22BC_1B29118D93E19A02_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)N5C(=O)C4CCCCC4C5=O)=O | DF5162141560C331_C139D7558FEC0798_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C4=C3C=CC(=C4)C)=O | 9BDDD94B607623E7_F30A8E681FB01A1E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC=CC=C3)C4=CC=CC=C4 | D806486CB5BE3081_B971A382798F241F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C5CCC4O5 | 604A9328684448FC_E6428D6533356D82_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CONC(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | EF2F4ADAEAC5608E_1EC60B145A7BA45E_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)OC4=CC=C(C=C4)F | 302E90906A836758_AA64A549379DDA9C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C[S](=O)(=O)CC4 | 1C2B5385F219DF4E_91319422A0FDF0C2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C=CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 75BB7255E6AABB22_30B33873CB3D82EC_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC34CC3CCC4 | 4F02AF6E0D45FC59_AF06E60BFF681302_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)C#N | 9A7D32A263038882_3DE50782643CFCC8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[N]3N=CC4=C3C=CC=C4)=O | 5483C605DCCC4539_D999492C2397212E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSC(C)=O)=O | 1DBFB331C9DA5F25_861FFDB86EB1B275_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](N(C)C)(=O)=O)=O | 2DF04CF6FEBDCF56_E6E8DEDCA50B3A49_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=C(CC)C=CC=C3)=O | 1094B624E0294791_4952EC2F799A933D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN=C(N)CC3)=O | B74642E3335DCE44_ACDCE6E6D06E6C16_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)SCC4=CC=CC=C4)=O | 81C469DA94F32C3C_BE8135EDE0AB93A3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCCCCCN=[N]#N | 0F5E0AB51B059B41_92870E7CB414D858_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C=C(C#N)C(=O)NC3=O | 7823BD23A5DF2C19_CDCE70D4AB3170FA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCN(CC3)C4 | 73955AFBC5C98D50_C0CA0341B4C25DA7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=NC4=C3C=N[N]4C)=O | 715B6781CCA084C9_96F3D03FB1E5F2AA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C[C@H]4C5CC5 | CB3FB692E6C5C7DC_87263A00909CB2F5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C(O)=O)C=CC=C3)=O | 4F0009C55902EE49_39E3E69E95AAEF68_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C3[NH]C5=C(C3=CC=C4)C=CC=C5 | 11D79820677EDE50_AB5F24177CC646B9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C4=CC=CO4 | 73D3F4E4AEEAA91B_756EEFEEEFBFF5CE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](C)(=O)=O)C=CC=C3)=O | 017D5BED9C61915F_C92B08260A14DB16_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCC3)=O | 41EFBB5D3582ADD7_95F90E07FEC39644_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)N4CCCC4 | 9810A35FF84D4A85_4CAAB9AA66366A45_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=C3)C4CCCC4)=O | 35727B62FE46D574_0607B3FC36E4CB40_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3OCCCC3=C4 | 38F4373B16091720_FC6A34E1CFD95E39_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CSC3 | 8B0F85DE4282C13C_2A226BFD71093197_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C(=O)C4=CC=CC=C4 | D254B6A762515989_F4C8BD9659016845_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(C4=C3CCCC4)=O)=O | A4F5871771A328BA_05B3B5AEA4068FEA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4OC3=C(C=C(C)C=C3)CC4)=O | D98CFC4246505CA3_A8BC982FF1408EAA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)CC)=O | 515EDFB7B3272A33_0FBB3D6EF2C70152_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C=CC4C(N(C(C)C)C(C34)=O)=O)C)=O | 6AA254773D7B5AF9_86C94E9CD37F0712_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=C[N]3C(=N4)[S](C)(=O)=O)=O | C9E05E8876D36F67_9F82F9878E05B07A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC7CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6(CCC6)C7 | 701F0B8F297F40A4_EC72EF4A156FD026_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CCNC3)[NH]N=N4)=O | A1A20D876DB847B8_1E4ECB47A0E2974F_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](CC[C@H]3C(C)C)C)=O | B128EAF2A66CC8B2_1B4AC039B4EC431D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@]34CCCC[C@H]3N(CCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 3AE4FE86EA40E1EC_7A8D7DD67404238E_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H]4CNC[C@@H]34)=O | 95F7B4AEAE47E7C8_502164E5BD983F82_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(CC[C@@H](C(C)(C)C)C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | AC07751F1BBA894F_12C1BAD6020C0658_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(S3)C4=CC=N[NH]4)=O | 289B28243EE11608_B4F6656E0F5E18C1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3N[C@@H]4CC[C@H]3C4)=O | 34A7A9CAE05CBFDC_3E2493AA2D6C8293_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCOC3 | E7F59C9C25BD7C4C_1126110295110B52_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3)=O | F073BD86D02C2DF9_7FAB1A5C7ACF7B4C_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)NC4=CN=CC=C4 | 2C04CDEE3566483D_9924A511DC2EBF51_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](CC3=NOC(=C3)C)N=N4)C)=O | A38881CA3AEC4ED6_D47C4A407FD6CC7F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(C)(C)C)=O | 9B4BA661FF1CD826_FAB513142AA3C894_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC4=C(C)C=CC=C34)=O | 1BC8A41B8E9B5362_DF10929524EA62C6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCO[C@H]3C(C)C)=O | 71C651CC51A26FAB_FA4D2F2BD0EC57FC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N)N=C3)C4=CC=CC=C4)=O | D264A48C2C03F200_31FEC0FCC2763305_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C)C=C3)CCC4)=O | D3B0ACFE423FAA95_BAF073884F3F143E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)OCCC4 | 9A4443A47C3A00EC_722CDD1046B2DDF2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C(OC)=O)C=C3)F)=O | B7A46EC3AF5758A6_47815FFF60E66FAC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=C(C(C)C)C=C3)C(=C4)C)=O | B3F0F94210140395_808FBAEE77413A1B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=N[N]3C)=O | F7F42AE2620EB0AB_11989E685111AF59_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CCOCC4 | B388A179ACA3D577_AAA01C0D341AD04A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)(C)C)S3)=O | 4BA0182F6A8C3EF8_924C9744B0BC4C66_6038_UN | 25 |
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