smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC)=O | B9763291E7B170FA_F72EFAB27B5D7B34_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(SC)C=C3)=O | 6582410D9AAC2DB6_806FCC5F495599F1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=C)=O | EFB62485DE1EE04B_F065FCE94818A51E_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)=C)(C)C)=O | FEEC58D265337902_F155717121BD8437_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC34CCOCC4)=O | D5B51C70E15A5D0A_B2D566668CE252D5_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=NN=N[N]3CC4 | 17F4987EE12125F5_584FEFE2F6DBBB09_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCC4)C5=CC(=CC(=C5)F)F | 66D5A2E1F58DBE7D_D64EABDB69890166_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=C(C=CC=C4F)F | FC92F60DF2CE69DF_86035D23479F768A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4=CC=CC=C4 | AE52B9580706AEF6_C97FA61EC5EB22BB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=NC=CC3=CC(=C4)F | 5261226ED25F43FA_203F0BFC58897B50_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@H](CCCC3)[N]4C=NC=C4 | 3A0EB9E9748EE240_0C6EEC39B7F4EEC6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=CC(=C3)[S](=O)(=O)Cl)F)=O | 4F2230E6E413AA06_4F6F4D24AFF7F900_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OCCN(C(C)=O)C3)=O | 7036D4EC5E2056D0_FA47DC31E04172E0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC34CCCCC4)=O | F43B9AD9A7F351EA_651B481885D69749_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC4=C3C=CC(=C4)OC)=O | D694B99317EFE937_D346A00DF96453F6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC(C)C)=O)=O | C0A19FD3028BCFDD_8168309ED11A8C45_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=O)C4=C(N3C)C=CC=C4)=O | 6FB710DAD8619B62_089EBDF8F01717B8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(O)=O)C=C3)=O | 48C0202598807D23_8793243667DA6546_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](CC=C)N=N3 | 564E25BA7E7B5BD8_D4824ACE1BE4E988_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=CO3)=O | 9526F8243ABAC05C_8D8125A0BFB4562F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3CC(C)(C)C)=O | 6717F7D94FB6076F_F69D5A99F64E9E59_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CC=CC(=C3)C)[N]4C)=O | 9DA71103B11B89AD_36E8636640C82CD1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=NC=CC3=C(OC)C=C4)=O | 6156ECF45F8A91C5_C0F7B1B648DF47F5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@H]3NC(OC3)(C)C)=O | E079D76C198E04A9_F1289C6CEFFEC1F2_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CCC)F)=O | 41FEDE1C5532ED53_00C840EA348772A2_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(C=CC(=C3)C)F)C5=C4CCC5)=O | 342CD1787C501D3C_E042B2AD50F2A62E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4CN(C(OC)=O)C3C=C4)=O | 940FD98742C46632_08C7DE756373C4D7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CC3F)=O | BE069B164C4EBDA9_1836A6489A02D8C7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC([N]3C=CN=C3CC)C)=O | 77866BD9B3F8AB1C_A18C3AA4F4622142_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)NC4=CC(=CC=C4)F)F | 73E64CF115F98D9E_EAFC4C72F8AA6466_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3CCCCC3=C4 | 0CBC7BB753ED101A_5B5FC0865BD4A315_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@@H](N(C)CC3)C4=CC=CC=C4)=O | EC6E2DC0D1E6CB17_555E6C5C357D05CF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](CC)(=O)=O)OC)=O | 56EAF3FA36D89E5A_4407C27393F491A2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCC4)C5=C(C(=CC=C5)F)F | 2356A2D53DBE35CD_DE9904E3D7DCF65B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC(=CC(=C3)C)F)C5=C4CCC5)=O | B2AB896D0042EF5F_27D6B7FA337C1594_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3OC)C#N)=O | 093CBD1564AC9712_617624B732044A65_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)SC)=O | E4A718DF512CE396_37A43D396BAE9B53_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C(N(C)C3=O)=O)C)S4)=O | 20E6CFAD387B2F4A_7F0EB3A923DF0934_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCOC3 | 2FEDB73FB43D641D_244612FD9168CA42_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(=O)C3)C4=CC=C(C=C4)[N](=O)=O | BE7D90A4F4E9E8F0_7E0B09B0A235D3ED_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CCC(C)(C)C)=O | 2BF66288F2BDF92F_EB6DD5B4C93494A1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3C[S](=O)(=O)C3 | 238E78C5DFDFE6E4_E5C0F83FCE928461_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4=CC=NC=C4 | 75087B15CBDF62B7_52E082569935C3BA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C(N)=O)N=C3)=O | D145B49D73B391C8_C3D8D39AC16C6D57_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CN(C)CC3)=O | 7F8B88AE5BD5561E_BF7E10D4D1C05C11_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=N3)=O | 64B521A35CE1A762_6055EAC311C86BB8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCCCC)=O | EAF0184937243FD7_67ABD2A35C0A1B1A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C)=O | 5D84C69EFEA70852_9CF8C783E0B3AC0D_6038_UN | 17 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=O)C4=C3C=CC=C4 | 0FB46242FA346D21_03BA84E0ECEC3812_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=N[NH]C=N3 | 074FEF1688B9FC2E_D868503DFE5B94A7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3CNC3)N=N4)=O | 8509B84267101B8C_C33535397F6FABB3_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C([S](C)(=O)=O)C=C3)=O | 809C742F2A66745B_8604AD3A1C01D102_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCCCCC3 | BCBC598D426CBF0D_BCFA8A27D52DD3C2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3CC(C)NCC3=C4)=O | B2D8AB9F7DFB0338_FC8012DAA7077074_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CC3 | 10DAC9E4E4E21C3D_F32FC436C4791AF8_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OCCC4 | 140795611AA3D522_B014836A530A8AEE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](CCC(C)C3)N=C4)=O | 9A6D074ADD80743B_A647B50EFA94664C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](COCC)N=C3C)C)=O | E6EAA56F65389171_EC432F94E1AA86F6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCOCC3 | 71EEA9F66D66346B_6DA90DA01C3B19EF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3CCC(C)CC3)C)=O | 597EDA8C2DAA644D_3C40E58149D39E0A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](OCC3)C4=CC=NC=C4 | 6223BDC88AD7D5A0_D022227DE4E0948E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4N=C3CCCCN3C4=O | A780096B22702B04_B6913412EC218ECA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC(C)C3=CC=CC=C3)=O | 40636B69029757A9_CBFEE1E302B24C0E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=N[N](CC)C=C3)=O | F6204DEE53353D51_A7262D5C0345CFDA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC=C(SC)C=C3)=O | EED57F8AB41E7D75_A1012D6A4BE7C429_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC(F)C3 | E1456584EDC3D9E9_6ABECD418DD2E429_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC(=O)C3=C(C=CC(=C3)F)O4 | 978BC17A08C8C483_D53EFD6775CAA7CB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3CCC(C)CC3)=O)=O | 26240A257C857713_B5EF5FD522577953_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCO[Si](C(C)(C)C)(C)C)=O | 826EBC2183D649E2_6285D6529D2C07C6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[N]4C=NN=C4 | DDF7DDBA50ADCBEB_B4035454B33FB13B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CC3=C(C=CC=C3)C)=O | 6AF8B4B0C2EBDA46_1CB9F4F41DF462DF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3COC4 | 6DB77CACA070AE1D_F0E75DD50994CA77_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=CN=C3)N=C[NH]4 | 4FE8F91B4B7A7356_E3CE3932C319355A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(ON=C3C4=C(OC)C=CC=C4)C)=O | F99217C2E82E6D7D_250287A2F420FCEF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CSC=C4)=O | 3A49DCE756F2C2D8_6574DDF5ED97F8AB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3Br)F)=O | 5E54DCD26DC827F7_964B75E971BDCC5D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CO3 | CF97963BF199F1F1_0D2D2E37A283AFD7_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3CC3C4 | 43BD9042247C31E3_41B3CF0121895600_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(O)=O)=O | EE5D6391C7DED02E_D4B5A21CD63E510B_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC3C4CC4 | E1D402D941192461_8150BF54C234D243_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([S](N)(=O)=O)C3=CC=CC=C3)=O | 6E59544520A2625A_365F0F73DB3C9A90_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC34CCCC4)=O | 79BFED4592E2DC0A_9F6C18A2421111A1_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC3)C4=CC=NC=C4 | F181323971B70F65_8332FE8D82F27DAF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C[N](C)N=C3)N=CC=C4)=O | 9C10944B665016EA_3DFCB403C8AC677D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCC4)C5=C(C(=CC=C5)Cl)F | BE0C1816FB163145_0857B01FA0751C59_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3OCCOC3=C4 | A07D3AE62166463B_4497172D767D0511_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CCC3CC4 | 702378EA6547F782_EC4BBAC217D4C71C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC=NC=C3)=O | 61353BA5805F73DD_595281BFDA72E9B2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC3CSSC3 | FC8118D6C7BF8B53_6F5A727B694AF426_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]45CN(CC3=CC=CC=C3)C[C@H]4CCCC5 | CD9FBC3F28767BAB_FD0F359465509025_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)N=C(N=C3)C)=O | 4CE8680FDA329604_332F1766CC713EEC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNC3=CC=CC(=C3)OC)=O | 94B6F2BC0475C805_614F146686BB47A5_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CCCCC3)C4=CC=NC=C4 | B4DAB976C816E51B_9AED24CD94996148_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(=C(C)C)C)=O | DAD5C000F725DFEB_60565D175A19B223_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)=O)=O | 75F22F1A3CE54BF0_B0AFC9F768D390A2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(F)O3 | 1EE797CE20209BA8_ACF06B6989909927_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)[NH]C=C4 | 430927C9E2C90D3F_F9A2EE1F985E5923_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C(C)=NO)C3(C)C)=O | B19F69A047573D38_85CBD3FDD09CF865_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=C3)[S](C)(=O)=O)=O | 2039E9FD147BB490_FDB9C8B5A00724FC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]4CC[C@@H]3C=C4 | 85A3E660F0CF09C7_5D7B824204AB24E9_6038_UN | 24 |
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