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=C([N](CC(C)C)N=C3)C4CC4)=O | 6AFB2368FC378155_0DDA8C0811ED6E7C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CSC3=NC(=CC(=N3)C)C)CSC4=NC(=CC(=N4)C)C)=O | 581A9CE542214D9B_EAE68FCC4AE38707_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)C4=CC=CC=C4)=O | B37E74A6F98EC03F_25CF69AAE0F83988_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)[N]4C=NC=N4 | 3961303AD8A7434C_B34A880EDFB87C6F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=C3)C(N)=O)=O | BEE520347D8B6E7D_3BDA61B42AB33099_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C(OC)C=CC=C34)=O | A13E346FD7F90F65_497AEF54666DD19D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C3CCC(C)CC3)=O | CF02C167DFBAAA62_B45B6E3026550698_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC=CC=C4 | 7867CB42F2FE86B5_462597B90040BE4F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=CC4=C(C=C3)OCCO4 | 186C5C45814A4AD7_0A4B7D179DAF17B3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C4=CC=C(C)C=C4)=O)=O | 3B9B614C9D0ED82E_C16BEFB187205E4E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)N[S](C)(=O)=O)=O | D918B88C67247FB8_EDFB1C49F563410F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)[N]4C=NC5=C4C=CC=C5 | 7A61F9AD7014F5F0_05C6FA564D81089A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC4=CC=C(C)C=C4)=O | 645D9CB85AE03D01_928CBB23F744515B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(C)C=C3C)S4)=O | 1D42BED6A6B94215_9C5356D59232E8F0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4CCCCC4)=O | 34ED4E7D50AB8442_EF69F9846928B84B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=C(C=CC(=C3)OC)OC)(=O)=O)=O | 6B67AA8421824F19_5357595B09DAE813_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(COC3=CC=CC(=C3C)C)C=CC=C4)=O | 82B1D04822B6DA80_D8945430A02183C9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCSC)N[S](=O)(=O)C3=CC(=C(C=C3)Cl)Cl)=O | B182046CC762C689_5E28670F33E6E8AA_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C6=CC=C(N3CC(C(=C3N)C5=NC4=C(C=CC=C4)S5)=O)C=C6)=O | 8DD7799AEDB791FD_837B0DAA5BE3FF39_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)C3=CC=C(C=C3)F | 30E2AC1E0A945B9A_257E1F67954B5B33_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C4=CC=CC=C4)=O | 709636665C0B2F36_72EB9EAB8D61744F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=C3C=CSC3=NC=N4 | 8992D13BF7031838_00303510A8C80EE2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(NC(C=C(C)C)=O)SC=C3C4=CC=CC=C4)=O | EE18EFBAE77063A2_A9E358C06AD9BF18_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([S](N(C)C3=CC=CC=C3)(=O)=O)C=CC=C4)=O | BA0BEFCDF297B58C_6F86F420684B304E_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(CCC)C(C=C3)=O)=O | 9FB1BE2350353A14_3C1E0BCCC73C6FA2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(OCCC)C=CC=C3)=O | BFE1BBD9A20B4A2A_E14E77400693D060_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN[S](C3=C(C=CC(=C3)C)C)(=O)=O)=O | 1CF43A35699550FF_C57EF531206391DD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC5=C([N]3C4=CC=C(OCC)C=C4)C=CC=C5)=O | B0E0DCFDDA8FF2FC_51F8D4904740EF47_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=CC=CS4)=O | EAF6D9D4DDC1585B_9C1F993F2F93D373_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3SC)C)=O | 6F516A2EEBFA2FC4_029CBB083F824A91_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=C(OC)C=C3)C(=C4)C)=O | 89F44B5149CA37F0_50B709C4B7B6B9C8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CCCCC3CC)=O | 36086CFC942A0DCA_9721C510B081BE56_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=C(C=C(C=C3)F)F | EDF6E089C916C793_EF8D9D36E9046171_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC(=CC=C3)OCC4=CC=CC=C4 | 6D025F0D87D55A2B_646610EC96637362_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC=CC(=C4)C)C5=CC=C(C=C5)F)=O | 3DE0755FED2C8004_5E4044DCF89189E0_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC=CC(=C4)OC)C5=CC=C(C=C5)F)=O | 27D733B4FA67917E_7FB038C2ACAF399A_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)C3)=O | 8F5AF75D8E8D227A_1AEA08514995F6EF_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C(=O)N4CCCC4 | BBC0179AB9431F83_7AD7C68072D79438_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=C3OCOC3=CC=C4 | 8B5AD07EE552C9B8_606E561F1DFD683F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3C(=O)OC4=C3C=CC(=C4)[N](=O)=O | F1064C6DB6C818D4_A6CC79CCDDF9C14E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C([S](NC)(=O)=O)C=C3)=O | A5EEA50760B478D0_AEF3FE67B2BA98B2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCN([S](C)(=O)=O)CC3)=O | 968A3C765B32B1DE_DE6B941FF970E91C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CN=CC=C4 | CDF7125C59435ACE_A4E691414DA0DB5F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCCOC)=O | D348333F8A6375EA_FBF5A575C734C6A0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(SC)[N]3C4=CC=CC=C4)=O | 0ABA77EA7A60CA3A_1A78A989AEC9DA93_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)[N]4C=NC=C4 | AED8CACD31FFEEB6_9E80F45AAD7A1BEF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(C)C)C=CC(=C3)[N](=O)=O)=O | 5CE23983983AD956_B01AAD186B9FFBAC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OCC3=CSC(=N3)C)C=C4)=O | B2A73AE6E5436900_1F2D1A721FA6C1AA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)N)=O | C2E085D006C053DC_DF695545890FD362_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)[S](N)(=O)=O)=O | ECFEB064E46DA076_662BE036F63B119C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=NC=C3)=O | 6F992F968250193C_C10DD2A7B9A02632_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C)C3=O)=O | E2D553B075B6BFCD_9BB01C11442801F8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C[S](C3=C(C)C=CC=C3)(=O)=O)C=CC=C4)=O | C9E3AFCC4588C449_7B3A56E4DB269CBB_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)COC)=O | 5BE79C39FBBC7D29_B04A47144B0E20BB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3=CC(=C(OC)C=C3)OC)N=C4)=O | 3FA1AB8BD14210AB_2197CBB0DB8BF6FA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC(C)C)CC3)=O | EA117C2413A741D7_F2841514984126CC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(COC)C=C3)OC)=O | DE4149A1C573717E_558F4464EE137402_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCS3 | 8C449238975978BF_38D58DC999D6FCBF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC[S]3(=O)=O | A6E481279DFA6849_FFB5AB2A9C4AE7DD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C(C)C)N(C)C)=O | 9CDF6AC9A5465515_51667C678C540F08_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NCC)(=O)=O)=O | 35F2B5AA3D4A0334_8783DA2224734252_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCCCCCCC)C)=O | 2A2FB5CEE149B549_5164AF15085DF362_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5(CC4=NC3=C(C=CC=C3)S4)CCCCC5 | AE4A3669E80ACF50_4AF2AA1570E1CA79_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4=NC=CC=C4)=O | 467172218F24D29C_60DFA2BD95738B91_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC3=C(C=CC=C3)C(N4C)=O)=O | 4336E5B4D5CD3B46_88312858444A02AB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC(=C(C)C=C3)C)=O | 5CA969DFFE6F49EB_85778C147FEC3A41_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3=C(C=CC=C3)C5=C4C=CC=C5 | 85105747842513FE_31A447BF97B5FDE3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)C(=O)N(C4CCCCC4)C5=O | 6C3E996818A29FEB_ED2316FE47670D7D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC4=C([N]3CCCC)C=CC(=C4)[S](=O)(=O)N5CCCC5)=O | 49B47286AE5B5634_866748F9B0A88373_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=CC=CC(=C3)OC)N(C(C4)=O)C5CC5)=O | 892CFDF30BD7BA32_349707CD93613E10_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=CC=C(C=C4)F)=O | 2A391FBB529BBCE5_C71B822B8E071028_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)CC#N | B556B88D0EC41191_55ADFF05D606DA5A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CC)OCC3)=O | B3BB51D0B81752EC_ACCA25A85EB296AC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C(C)C)C(C3)=O)C4=CC(=C(C=C4)Cl)F)=O | 9289D24AF53D185F_121AA51584A16FF0_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=CC(=C(C=C4)Cl)Cl)=O | 63F0D667DCEE38EE_1EB769ED5A0AD6B5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C5=C4C=CC=CC4=CC=C5 | 69B135D77525D74A_220EC3B3AD3D56D0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](CCC)(=O)=O)C)=O | 7322F389C6D799A9_66554AF5A58E84AD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=C[N](CC3=CC=CC=C3)N=N4 | 50727031833CC01D_209BFF08B569A870_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NC(=N3)C4=CSC=C4 | 18284F87CC0450DE_29E9A3998CD2EE58_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC(C)C)=O | AA1DBE33EA1C40F4_992CDB62E92618DE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3F)[S](N)(=O)=O)F)=O | D33F92E2E369D629_3E4DD92DA3B53943_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[N]3N=NC(=N3)C4=CC=CC=C4 | 41938EA87766F357_94FA24C5431B1AB7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C=CC(=C4)F | 036106311A13ED26_0C0D5339B5F5A897_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NC=C3)C4=CC=CC=C4 | 3C6EBE636AADCC58_49271B6D730E6F20_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)OC4=CC=C(C=C4)[N](=O)=O | C9F95F68AB0CC9D4_F9733415943B012B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(ON=C3CC)CC)=O | 2B039B741D7A9ADF_9318036D620B88BF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(ON=C3CC)CC)=O | 019507967320629D_032D2CEABAD6A894_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([NH]N=C3CC)CC)=O | 37F6A3EDCC6FE585_40671FF352652079_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN5C(=O)C4C3CCC(O3)C4C5=O | 6AEC186BA104802F_2441C4D86047CECD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C(O3)C5=CC4=C(C=CC=C4)O5 | 6E83E21B40F40A16_93D506DF4F352872_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=C(C=CC=C4F)F | AF4F8E124FEFEC02_61B8FA5D2A37DF63_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=NC=CN=C4 | DC8FA6804AC5A478_28F493D2ABA412D4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(N=C3C=CC=CC3=C4)N5CCCC5 | 12BF8D1389D54750_190F4C7466003EBD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCCCO3 | F0D7B140EDF85F0A_371A60B8C3EE92F2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)CCC4=C3C=CC=C4 | CA210F30F83D3B86_F1770C0510576367_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N4CCOCC4 | 65AC34D722A22C0B_B4CAAD17D26C143D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(C3CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | C249BFCD18304B4E_FB9903D24A3247ED_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCN3C(=O)C4=CC(=C(C=C4)Br)F | 4118C2F04718041F_F5E3F3EA1CB3C953_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)N3CCCC3=O)=O | 3EE1CB48584C4E39_5FF36023C90238CB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC(=O)C3=CC(=CC=C3)F)=O | B8F5580DFCEE547B_0BBA82B53522A11E_6038_UN | 28 |
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