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@H]3CCCCN3C)=O | 49B145AF598DC3A4_C50799DCD4BF5661_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCCOC)C=CC(=C3)[S](=O)(=O)Cl)=O | E9ED338D2EEC9621_95455FFB3969C083_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC(=C(C=C3)F)F | 04DC331A3C263F71_41FF998DD33E188B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CSC=N4 | D20CE39810FF88C5_C070238CBA5A0422_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=NC=CC=C4 | EEEE17CFAEBD9F5E_A8F9E2EE6B438F76_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CN=C3)=O | C19B9156DE664725_6CA44BCBA9A37538_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=CC(=C(C)C=C3)C)C4=O)=O | A94A590B0BDAE4C6_3962D466CB97F217_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCSCC3 | 0709D6AE7A05EB67_4CB459B01C0920E5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCS3 | BC65281B3B4F6B79_2012E9D0900F4CAD_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=CC=C3)C#N)=O | C96E456F7CCC1E71_71009E2C5E68B70D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=CSC=N4 | F7EB396F8DBBE3EC_3907528F149EA710_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4CCCC4)=O | 6AF1AC8B57632C19_743C10D18512679A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4CCCC4 | E59E61391BB87DD8_6BA1EE379C0E4CBE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)C)C=CC=N3)=O | CA4A82E098DAD223_6AE16826F6956660_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([N]4C(=N3)C=CC=C4)F | 26129F55CDE749CF_FDB04A9F9350C529_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(C4=CC=C(OC)C=C4)=O)=O | 9706123A0C48CF9D_EA10B3B9B25B4175_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C(OCC)=O)C(CC3)C4=CC=C(C)O4)=O | FE090FF03A2A27B2_97C292E6BD73DD5E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C=C(C3=CC=C(OC)C=C3)C=C4)F)=O | 3040E6A8EC16B376_DD4A8A7A32EFA6CB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C[N]3C4=CC=CC=C4 | 6DBB39DAF46D751B_2A2CA5806111F24C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)OCC3CCCO3)=O | 513C2494EBC68905_CDCFB0543287D226_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC=C3OC)=O | 46C76EE3929EE71C_1C51054E78D8075C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=N[N](C=C3)C4=CC=CC=C4 | 579FA1B4C9C43D60_4716E3D34793D563_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(CC)CC)=O | 1042DE2F3211F359_61F157A833BD8487_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(NC(C3=CC=C(OC)C=C3)=O)S4)=O | CD03F6B8207909AC_5FDEB870991ADF3D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC(C)=O)C3=CC=CC=C3)=O | 230456B4F8B75B9A_C94F99B27E2A3646_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)C(N)=O)=O | 1F5D77E518BEB227_665F19374385BFF1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4CC4 | 8EA31A0CA01860D3_50809945AC9EB25E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N(C)CC4CC4)=O | 8A722BC03DAB87B8_C42989438387AFC2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SC3=CC=C([S](CC)(=O)=O)C=C3)C=CC=C4)=O | FA63065A1008A73B_BAF5E6C0A835ADBF_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(C(C=C3)=O)C4=CC=C(C=C4)F | 20873C281A898F25_8BF3C6D40D8153C5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C(=C3)Cl)Cl)=O | 103A461E03468800_752A9D010859BB29_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CCCC34 | 0F27BF5FD0831FAE_1D3472E2CE6CC2D0_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=NC=CC=C4)=O | BEFA73C0D8366115_3E5EFD09A344967C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)NC3=NN=C(S3)C4CCCCC4 | 31B9FD2B27347E1C_F292867F3B10356F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(NC3=NN=C(CC(C)C)S3)=O)=O | 3FF12598F6C90C45_C55598FA03AE7AF1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N4CCN([S](C3=CC=C(OC)C=C3)(=O)=O)CC4)=O)=O | E62D14540C5BDA87_598B5C61857FC8DA_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCN(CC3)C4=NC=CC=N4 | BEA305BE56ECE884_4E58AA8903E0A34E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=CC=NC=C3)[N]4CC5=CC=CO5 | 5558DCF886E7DD71_9A9BEB75A0C9271D_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=CC=CO3)[N]4CC5=CC=CO5 | 3BF845AE50A537A3_BB626F87B60BE208_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(CC)C3=CC=C(C=C3)C)=O | A7CD485CC923A3DC_80C94CCE6430E783_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(CC3)=O)C4=CC=CC=C4)=O | 4A5A2934A5F91F3C_05CB2449BCB277A9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=NN=C[NH]4 | 3D2CED2450FAE193_2CA3887B247B1A9B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([N](N=N3)C4=CC=C(C=C4)F)C5CC5 | 2702A5B6FF748490_240C0BF3C18FC028_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)C=C(C=C3)C)=O | F68976D29B22C924_1968A4F761E36BB0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC)CCCC3)=O | 638CA5BB8F4A557F_C92ADC1134531AFA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)N4CCCC4)=O | CA063A83DD007756_912E95F2F6EB953B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(C)C)C=C3)=O | EE16031DD491D53D_26EA2980F1A5430A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CSC3=CC=CC=C3)=O | 6C2BD24183332CF4_4D5FB1C9867049A6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CSC4=C3C=CC=C4 | 374C1C7E42046586_5922434105AF021D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)SC4=C(C=CC=C4)C#N | 698667039D53316D_198D8250993F572D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)[S](NC)(=O)=O)=O | BB484D1940DE7531_108BDBCE3B84E756_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=C(C=C3)[S](=O)(=O)N(C)C)=O | E09A9C1B3DE773CB_8E56A80AC72D39A8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(C(C=C3)=O)C4=CC(=CC=C4)F | 29E660B69990109A_430DC68C34F17FBD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(CCC)C)C=C3)=O | F123C6FB5D7593E0_2343416315534814_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)NC5=C4[NH]N=CC4=CC=C5 | 5F9C08AB9D47D021_20DD7D149A417E6E_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C=CC=C3)CCCCC4)=O | 9B14D3FF7354368C_17074CA1651968F9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C(COC)C)C4=CC=CC=C4)=O | 67F774EDFEB97C1F_368C8E8C007A3B1E_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)C4=CC=CC=C4 | F09E6A0DB7778ECB_90918C724BDEEBBD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C(CC)C)N=C3)N=C4)=O | D89F7A9B603DCE8F_CC820114951F8E6E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]4C3=NC=NC(=C3N=C4)N)=O | CB6F8E8F5F2E5381_52E409673B0E98B5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)COC)=O | 84C1E89E67FF07EB_AF4DB1D4464AABDC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3SCCS3 | D3674EF9B541C322_86CC617E6C702AC7_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C(C3=C(C)C=C(C=C3)F)C=C4)F)=O | F7424BB14FDA2DA0_4A920E5649F813FC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN(C)CC=C)C=C3)=O | 32217F18B2A9B9DA_6DBAD88829E26C2C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NOC(=C3)C4=CC=CC=C4 | FC5F29B416F0349C_5C88C4DB80B50763_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=CO3 | 53652F5D03E03535_D8C4314A7AB5C6C9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C4=CN=CC=C4 | 921244B29CD93E7C_E6904F1F664EF3F6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(C4=CC(=C(C=C4)[N](=O)=O)C)=O)=O | 6F298B09CA956614_ACF9FA5CC48EB49B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=CS3)C(C)(C)C)=O | D7D46DE19AA61388_2BCCBFC4B712814D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C=CC3=O)C4=CC=C(C=C4)F | CE72C4A119E4974D_E6A5A7192D5462DA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)CCCOC3=CC=CC=C3)=O | 33BCF27289C18F69_B581602DCE14D69F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C([N]3C(=C(C(OCC)=O)C=N3)C)C=C4)=O | 8C3A8D4C2ED013A5_6C267613475B45D2_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=C(C)C=CC=C3)N=C4)=O | EA3F3E804170EBBA_A6185115C33021A5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCCN3C(C)=O)=O | 2617468C348BD502_97E4931D29AE8FC4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3CCCC3)=O | 0BEAA5C8FB585D13_DF87D53506E044FF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=C(C)C=CC=C3)N=C4)N)=O | BEC471F219BC5E27_85E046DE33A1AC42_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=C3CC)C)=O | 686D067897F8E661_A3E4A4BAB17C331C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C(C)C)C)C=CC(=C3)C)=O | 3F0DD15D0DFE58BE_855109E0B8DF4536_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C(=CC=C3F)F)[NH]4 | E863EEE1C6AAFBE9_55D949EE4246D399_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC(=CC=C3)C#N)=O | 331E945ADA49C046_2F3A287AFF70640A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CCN3CCOCC3)N=N4 | 7D67F1F822FB7A95_7E137EDFCF2F9A74_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)[S](=O)(=O)N)=O | 6B1E60E3B1ABA663_B2D628D2F8B4AEDA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=N3)O)=O | F019DB654AA9FBB9_FEA758D290B6CE27_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC(=C(C=C3)F)F | 74FAC55FBC6562C4_CC3A36F2F5EE086A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C(OCC)C)=O | EFDD452B2660B244_D5618112FB82766E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C4=CC=C(OC)C=C4)=O | 50D12A974A8627A7_C7DCE1760737B8AD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3[S](C4=CC=C(OC)C=C4)(=O)=O)=O | 8030CF75C4185651_E913A02360A46B42_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(C=C3)OC4=C(C(=CC=C4)Cl)Cl | 64B7DB31F4155ABE_1CBEB6DCFE362B3A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=CC=C3)C)=O | A67256394AA5E476_DD1454E1C5997578_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC)C3=CC=CC=C3)=O | 8107F484DD89F602_D0795C004EDC72AF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C(ON=C3C)C)=O | 42E39B0A12B39AF0_911641DD7E103F3E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N(C)CC3=CC=CC=C3)=O | E3854FB8A3A96076_BF3A181DC315F193_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=C(C=CC=C3)C)=O | 978B3FFF6E0E8EF5_DB9C3438837E5712_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N)N=C3CCCC3=C4)=O | 494C45941F9416B8_5C2ED8D9F3EB4137_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C[N]3C(=N4)C5CC5 | FA99E40C078D1AD6_E1475AC9CB29B720_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3CCC(N3C(C)C)C4)=O | B18372BAD7E1F423_780B862C9F5E8AF9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(N3CCN(C)CC3)S4)=O | 679BEAD833CE8A55_7CAEE2DA3264F18C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3CCOC)C=CC=C4)=O | E167ABEDE53C30DA_5C200D377F7EE2A3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)N5CCC4=C(C=CS4)C5 | 5B32D3AFD929F88A_328E6158DA3279ED_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CN=C[N]4C5=CC=CC=C5 | CC417B274B8CA378_68A143375D6B7915_6038_UN | 34 |
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