smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3C[S](CC3)(=O)=O)=O | 28B34FC506DA4711_FE6BBB976FB663F4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(CCOC)C(C=C3)=O)=O | 4EBF0BE3F2230ECA_F7708855ED16AAE1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN[S](=O)(=O)C3=C(C=C(C=C3)F)F | 987C6A8E5E281682_B863AF5BD2AADB64_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)N[S](=O)(=O)C4=C(C=CC=C4)F | A645E6C2F80C164D_A0D33DB0A9242363_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N4CCCC5=C4C=CC=C5 | 925DEE4EEEF3C208_A45992459E36DE68_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NCC(N)=O)(=O)=O)=O | 4304025824C085BE_25350EEF37D1CC34_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]4N=C(C3=CC(=C(OC)C=C3)OC)N=N4)=O | 9ED6A2206C1557AB_3C57C8FC8E757BAF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=C(OC)C=C3)C(=C4)C)C)=O | 92EE9EE3C6A60987_5A4FBAA05EF20B1B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CN4CCCC4=O | C763E28DBD2606C1_78462E0136FD7B06_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC=C3 | D478831E6806EDA1_DFEE6B474509B1E0_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=C3OC5=C(C3=NC=N4)C=CC=C5 | 00F8A0707EDAD532_69027AE784F24B39_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C=CC=C4 | A2A3EB77353DDA60_721A6395ED8CDB21_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(SCCC(C)C)C=C3)[N](=O)=O)=O | 0916344E0CB8A79D_9F1B38188B802AA3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N4CCN([S](C3=C(C)C=CC(=C3)[N](=O)=O)(=O)=O)CC4)=O)=O | 03B9872971835063_8CB401F9822BA18D_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C([N]3N=C(C)C=C3N=C4C)C)=O | C42A149A5E3F5F99_9C9F780A919B0E7B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C[N]3N=C(C)C(=C3C)[N](=O)=O)C=C4)=O | 59C3C37E3A5B1CC0_A6C05FF7CA88BD2C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(N(CC(C)C)N3)=O)=O | 89E412E4AC627D33_030B5ABC332FDD6B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CSC=C3 | 766CCAB3DA859D7A_74D9374FD2709B19_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC(N3CCCC(C)C3)=S)=O | D6952243E139E55A_42FDF599398E1D28_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4C(=O)CC3=C(C=CC=C3)C4=O | 89B7884A77DDE9A2_465321A72ED05839_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=C3C)C)NC(=O)C(C)(C)C)=O | B9A39F99647E0A1E_F2D4E505140A26B0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=CC(=C(OC)C=C3)OC)(=O)=O)=O | 4004BCAB7B07FC77_22AF8FC2DC87C7D5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC(=NO3)C4=CC=C(C=C4)F | C989C50594FF05B6_DE534BFD261AB977_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)[S](=O)(=O)Cl)=O | 1415DD43DC001B5E_420B4717FE69DCF8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3=CC=CC=C3)N=C4C5=CC=CC=C5 | A7ACF292D04D58AF_847BD3CBCBFA75B9_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC4=CC=CS4 | B7EAE997059BCA5D_AE2F8E39FA5C5761_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C([N]3N=CN=C3N=C4C)C)=O | 7193E2CE8860B903_1BAA8817E297CD3F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4C=NC3=C(C(=C(C)S3)C)C4=O)=O | 08F2CA5520015BA7_4B172E10F8F18094_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=CN=CC=C4 | 99DEEC8C57ACB1A8_9023659158389E3A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NC)(=O)=O)C=C3)=O | B431D7BB4B2744A0_8D2B05B1EBA1C713_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=C(C(C)C)C=C3)C4=CC=CS4)=O | EE4CBD26C101A955_AA4076E9083C01E1_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(S3)[S](=O)(=O)N4CCCC4 | D56D722C44D355F1_90BBCD9D89A016A9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(CC)N=C3C=CC=CC3=C4C)=O | 44AA669C2D4476F5_FDF18FCA7D001D8D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=C([NH]N=C3C)C)=O | A754212DDF8C8CCD_1DAA700550F4A570_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OCC(=O)N)OC)=O | A7337E12DFFD6CCC_7F384BAC37D5021D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(NNC=C(C(OCC)=O)C(=O)OCC)C=CC=C3)=O | 937FC5D23DB04982_BC15154CD3152422_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=C(C(=C(C(N(C)C)=O)C(=N3)C)C4=CC=CO4)C#N)=O | 5C0AAFA229CAD90A_8A56758848221631_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N3C5=C(C(N4CCC)=O)C=CC=C5)=O)=O | 6513F2B887FA9828_FD340C9E564FD604_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCC)C=C3[N](=O)=O)OC)=O | E35E7B0E2207B81A_799007EB950B166E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)CC4=CC=CC=C4)=O | A7D3607C227015FC_F853CB8786EEEC38_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)CSC4=C3C=CC=C4 | B2EC752BCF8D2116_7F47718CE88CE641_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C35CCC(=O)N3C4=C(C=CC=C4)C(=O)N5C6CC6 | F8154D2E1EB0CECC_8AD61E0AF8676782_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](N=C3C4=CC=C(OC)C=C4)C5=CC=CC=C5)=O | 14F3B7AAEDF01EE2_C7E33CF9D3D2D564_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C#N | 99A19987E4892243_875E1EE90FF22355_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C)=O)=O | EB292FFBA4EF469B_81B2D371C39AF381_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)OC4=C3C=CC(=C4)[N](=O)=O | CB6CF70785B7034C_993F30CDB187C090_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC5=NC4=C(C3=C(CC(C)CC3)S4)C(N5)=O)=O | 8F9A8363A8A6C1E4_3873A99180676AD5_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC=C[N]3C4=C(C=CC(=C4)C)C)=O | F0E4DB692EEF0C8E_F6F9E679A6F712D7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC5=NC3=C(C=N[N]3C4=CC=CC=C4)C(=O)N5 | 94CC3EC33E757B10_20C79E7113721F4C_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=NC3=C(C=CC=C3)[NH]4 | DB1260A3CF0D3DB2_D672F21292BDBCE7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](CC)(=O)=O)CCSC)=O | 3E4CE70BBCA8CF0B_2F9B6C6AFD518EE1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)C4SCCS4 | 8EA78DCE0089FDE4_408F025FAD929803_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C([N]3N=C(N=C3N=C4C)N)C)=O | 542CF0BB8E68F70E_3320BDC9AA82906D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3C=CC=CC3=C4)N[S](=O)(=O)C5=CC=CS5 | A8D1898A8BF9CB57_38C7108918BED8D6_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)N4CCOCC4 | B9622DEF2681F4CA_B8693DADBEAD4C73_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NN=N[NH]4 | 0BDCE93BD80490C1_BC362395E4C028D1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=CC=CC=C4)=O | 7366F43FBB2D6030_B73267E870691734_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(N=C3)C=CC=C4 | DA17F7E0E4C884B0_0350EAE4083BB704_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N(C4=CC=C(OCC)C=C4)C)(=O)=O)C)=O | 6C8FEC9E23D615E0_C6608C1492292A66_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3OCOC3=C4)[N](=O)=O | 022D3D95FD0CC403_4E5676D76C4A88B5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC(N)=O)=O | E442BB36B1275DEA_930DD94456C18A02_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC(C)C)=O | E90ADE04161490C0_141E298F84BD820A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=C(C=C3)F)F | 0E33B0927F9C2BE2_269BBC1940E5CC05_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=N3)C)C4=CC=C(C=C4)F)=O | BD88227751A9C09C_9FCA99A75500EBCB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NN=C(C3=CC=C(C)C=C3)O4)=O | 5B9E43D97AAE8443_7FA2646294AC76D3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=NOC3=NC(=C4)C5CC5)C6=CC=CO6 | 66894246969B61CB_F192FC1A51BCD909_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=NOC3=NC(=C4)C5CC5)C6=CC=CC=C6 | 021781C1E9487978_001BDD7E41642BF8_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C(=CC3=O)C)C4=CC=CC=C4)=O | D39CB925D20474B8_27C2C5BC24A42F32_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N[S](=O)(=O)C4=CC=CC=C4 | 617FF9334142C886_FA1363552BC6E641_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NC3=C(C(OCC)=O)C4=C(S3)CCCC4)=O)=O | EBEE2E738E289CA4_26FAFE6D8AE8A99A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4=CC=C(OC)C=C4)=O | 69651230BA2BFEC9_C1D570F818C168EE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4=NC=CC=C4)=O | 2EBBBBB6132FE7EC_A77296270FB04BB9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC=CS3)[N]4N=NN=C4C5=CC=CC=C5 | 44DF69AF386E4577_39838A4A4CAD1FE3_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC(N)=O)=O | 54CA935B11B2D3B3_3B797B4727BCA64C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OCC4=CN=CC=C4 | 2C709C25DC5D4E4C_5AE3223039AE8E8D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C[N]4C=CN=C4 | D043688B5D772EAE_ECCB1FAE816DD542_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(NC(=O)C3=CC=CS3)SC=C4C5=CC=CC=C5 | 6B88E4672FE2C2EE_51C25C857F9E28F5_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)NC(=O)C4=CC=CS4 | 478FCD3CE15C5F59_F8DF8DA971E43236_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(C)=O)C4=C(O3)C=CC=C4)=O | F1A23D50F87806BE_75DC6A10FD527BB6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)NC(=O)C4=CC(=CC=C4)F)=O | 0A296A233EE4D1F9_FAB966C9382AF210_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3)F)S4 | 104DF84530F4A93F_AAEF6985228A9C10_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N)(=O)=O)C=C3)=O | 4E05D8F2BB4DBA19_175A349DCEE1DADE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC3=CSC(=N3)C)=O | B86E9DFE1A82B08E_1AB254297AEE8C32_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=CC(=C3)OC)C(C4)=O)=O | 9F811C3048AB7897_8E758C65EE99573E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=C(OC)C=C3)C(C4)=O)=O | 7FE763CB12DD6C7B_80B6D0119562B97D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC(=CC=C4)F | 45EF699041D888BA_EB8BB531C2DF194B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CC3=NC=CC=C3)C(=O)C4 | 581145DAF00F30AA_F08982927CBCF6CF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C(C)C)C5=CC=CS5)=O | 9138F7E485731F7F_6AE66D12C08CC73F_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](CC)(=O)=O)=O | 6B3097CEB5F6F619_62F0BE35471AD7BF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C)(=O)=O)=O | 3987F2B6E7A43389_A463140EE0ADAC88_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](CC)(=O)=O)=O | E8D8CCF3B3B4A12F_E7A816720FE7730F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NCCOC)(=O)=O)=O | EE2827C9AEDAF3F2_989ED9A95EDE7660_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)NC4CCCC4 | 015AB74DB5EB4B05_F5C9B3C49229979E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C4=COC=C4 | A95F19714027E927_DB8001173649D9FC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C(C3=C(C)ON=C3)=O)CC4)=O | A198DDF5C57891E6_F68599A766BE2B64_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C(=NC3=C(C=CC=C3)C4=O)S | 710FF2EC0936AF8F_91DFC0BCD933C41B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)CC4=NC=CC=C4)=O | 9B6C84A1DA328F89_D99D1D4C2E73C34D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C(C(CC)C)C=CC=C3)C(C4)=O)=O | 0C77C60BB27C860E_7A9107FA020EB101_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SCC3=NOC(=N3)C)C=CC=C4)=O | 35F1A54B18F46A48_A29E335445475876_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)C3CC3)=O | 0BC02589C924CC90_899BF96BAFED7B11_6038_UN | 24 |
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