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(CC(O)=O)CNC3)=O | 3554F9C2A7395748_B5B9DB061E96217A_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@H](C4)N=[N]#N | 0A20E17798E45201_40360013D666C3EC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H]4CN[C@@H]34)=O | B452BF6EA139DCF4_4B186616CA4BEFC9_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=C(C=C3)[N](=O)=O)N(C)C)=O | 91155B7A6B0DEE22_C7630FF16971BCDE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=N3)COCC4 | 2764A13AD53A1FCA_17B29817A06D7F62_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC4=C3CN(C(C)C)CC4)=O | 8CF7A1C20B74606F_EDF2DB0DF2F5B6CC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C=C | D38CB9701141305B_97BF00EF077E1799_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C(=CC=CC3=C4)C)=O | 9E064F6496FE508D_0C7250A9D54353AD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)[C@@H]4COC[C@@H]4F | 50A3DDE4C2650BF0_95EB4933D3E108AB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC)C(=C3Cl)Br)=O | BC80EF8FB21F0893_F291BF8F5A7ACC86_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCN3[S](CC4)(=O)=O | CE26647103902E72_72F13A218E36243E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CN(CCC3)[S](C4)(=O)=O | BB19E24408E5F18A_BD08A529E16B03AB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C(O4)C5CC5 | CD027CC0497CD618_09863BEFEEF174A3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@]34CCCN[C@H]3CCCC4)=O | D93C0FF5B875EE42_06B42DD56E61C0D2_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H]3C4=NC(=NO4)COC)=O | 7D327DF1384A77DC_9467245AA80DD02E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(OCC)=O)CCCC3)=O | 9027B786707E8B1C_4D3ED95EA4C07753_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(NNC3=CC=C4)=O | AC396BAC781BACA9_9709268A6654A5FB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4(CC3)CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B77627E9382A6ED5_926B8FC8894235DC_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC(C)C)C=C3)[NH]4)=O | 0F9A5519F73FE576_C138D337DD23C13F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3Br)Cl)=O | 022FDF19EC9BBDCF_BD2BFEA53B6841CD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC=CC3=CC=CC=C3 | 5A32EA24A40F7858_F4323D0F45CB2B64_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)C(=O)N(C4)C5CCC(=O)NC5=O | 26A06F0630C88FF5_28A5CF16E0BF2367_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)C4=C(C3)[NH]N=N4)=O | BF77199E8FCE88B2_88293C0B9F51B687_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](CN3)CC4CCC4)=O | A3785AE5014C7B6C_73A33AA7C0FA81E2_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[C@@H]3COC[C@H]3C4 | 7725E2AC14035EAF_9F5A5C3FFDDB2581_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C[N]3C)N)=O | 8ECE61E330481209_EF325D181CA8254E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C(C)(C)C)=O | D32A042A9EF360A4_87A91892AC3367C0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=N[NH]C=N3 | B642DA83D1CB8B0C_EBD2BE9209BF7F54_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCC(C[N]3N=C4)OCC5=CC=CC=C5 | 666E8B86E1B81649_1AA026A13AD32454_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3)C(OC)=O)F)F)=O | 23832067AE8B41CE_9B8F41BC871C9484_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)SC=N4 | E4560DA50E9C212F_8CF0C769A6311543_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(CNC3)C4)=O | 07D507B8D303712D_848A45429D23F956_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)C)NC)=O | C8200C4075C86B47_22E9983D1FB45314_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC(=C3)F)C=C | 67EA6C61A5D0368A_EE19A4423E09EB28_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(C=CC=C3)[S](=O)(=O)N)=O | EB813E5EE6FB12A6_1A29EFD21105E01A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=CC=C(OC)C=C4)=O | 79EF9A0A4B3BBCD2_8580BFEED223F6B4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC7(CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)CCSCC7 | 893702ACA7CA96A2_80690666C90C5127_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4COCC4=O | 7F2A07628E4E290D_3A23DF798FE12A9A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[N]3N=NC4=C3C=CC=C4)=O | 6C8C07050062CB04_E3BD536E50A10151_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[N](C(=C3)C)C4=CC=C(C=C4)F)=O | 56373232491D3E46_3E2F55E50B034840_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34C[C@@]3(CNC4)C)=O | 23457A4C8DE9202E_4278D4B41712B6C3_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)F)F)OC)=O | 8B86BCD9DCB1969D_2994D4C74CB81836_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C6CCN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C67CC7 | 42D5E9DD7987BC5A_C4721F31291B5830_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=N[NH]C=C4 | 3469DFFFD5A81A89_062A2157093DFF36_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B6486E22642D1406_50494365ABDDBFE2_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN(CC3(C)C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 8B5E31315C68147C_A683218B3EA68B9B_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 79A9759C749D61D9_CC5F3D4E58AC74D9_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3CCC(N(C)C)CC3)=O | BCA7CC0B77A61E65_F43554089120357C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(N=C3)[NH]C=C4 | 243B88B0D6242EF0_DE53C093B1AC53CB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CN3)CCSCC4)=O | 53201E9E81148567_30AD921C6D65ABE8_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCN(CC3)[S](=O)(=O)F | E5E3942F2FC0CBD6_C68D66DF01C28A38_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 219CACA40BED1384_D6C801B39D5A8E3C_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3C)SC=C4)=O | D5E4CD4D6154CF3D_662129CC281C9852_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CC=CC3 | 8B1FFE1AEF88884A_EA01930AE4BAC419_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4N=CC5=C4C=CC=C5 | BCF45D7C9FD1400E_3AB2B70C51C9A756_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3CCNC4)F)=O | C8797F7EEC975BBD_8C234F36AE8CB092_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CCCCC4 | 1471E3EC4800BD57_60D6F9449CF03754_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C7CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6(CCC6)C7 | BBEA00290C43BB86_B4456EB4FE55B37B_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CC(=CC=C3)F)=O | A56BDAE5BC2DD7E0_A5E30625DD2A0F6B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CC=NC=C3)=O | 27C9FCB0AFE1EF26_355ECEF84B96CC41_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=N3)N)=O | C2DBC4E18F4C0494_88B3FF18F5279B46_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4CCCN[N]34 | 1D8911CB251BF1BA_46EB87D73C84D678_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)[S](=O)(=O)F | B8F1FC33D07B05B2_1309F7C3A9E9BE48_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]C=C3)C4CCCC4 | 70F33B7AE02AE99E_147A4E3C143C1C95_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=C(OC)C=C3N4)C)=O | 7B7E687C90C2B5AE_6E832BA31BE98317_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4CC)C)CC)=O | F48602F972A71E42_25D39FFC2A13E087_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C=C | E8B4E29D0CA66E8D_282E76E8810BE0BE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C#C)=O | D082D6E4F51BA1EF_50C6406DF1987ACF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=NN=C[N]3C)C=CC=C4)=O | 123079E1BF2F8BDA_78770E46B32AB4C2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CN3)CC4CCCO4)=O | E5B5E46BA733BD51_8BBC772AF9731C09_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H](CCCCC)CC3)=O | 37F135790852BFA7_48EC033D2FE2B3F6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)NN=C4 | E4BC1631DB6566EF_B0C594C8C09EE26E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NC=C(N)[N]3C=C4)=O | C00DDF271D3DFBED_B2F842D8B1671190_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3CCNCC3)=O | F3E27E93457D128D_6BA10DDBBB9BCE53_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC[C@H](CF)C3 | AED564109058AD40_F0C80B8D1EC11207_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3CCN(C)CC3)=O | B8A91EC9628A77F8_E6880F1982BE7E96_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NC=C3)N4CCCC4 | CE2CE9779CE45FA3_D0BC4167D731BD28_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OCC3=C(CC)C=CC=C3)C=CC=C4)=O | 3B561FE8DDA11A14_BB10E4D7BBBFE9FF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CC(C)NC3)C4)=O | FBDF02888A1E2104_745E4E0DF1E7F589_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C4CCC(C3)C4 | D2243E0D54047B69_0F40EEE6F1E21476_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC3=C(CCCN3)C=C4)=O | 4E4B380C0C89F865_EF8CB61E5B4C7DE2_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3COC3)=O | 389B739075296E09_F919EFE7E2B7983E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CON=CC3=CC(=C(OCCCC)C=C3)OC)=O | 62C1577E48B0B0BF_B49E2DEB1842C669_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC=CC3=CC=C(C(C)C)C=C3)=O | CECCD11A97845036_5DD39749D085F3A5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(F)CNCC3)=O | 5D278087287DE527_08A1DD58D688A265_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)SN=C4 | C697EDC2682F304F_C43733B4A4F4C5F7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC3(C(OC)=O)CCC4)=O | CCD600618FF6D1AD_37D445C24B1E339F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(N=CC=N3)C4 | 1447981676AE7DFC_F28C2E16811F688D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C=C3)CC4CC4)=O | CBF2AD5C5D5DB1EC_A8DEF32E90C45341_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)OC4=CC=C(C=C4)F | 81171756F0AB2749_05606D53F9B9BB78_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=C[NH]C3=CC=C4)C#N | 71FE64D69CFA1407_2E75E3BDA887D442_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=N[N](C)C=C3C=C4)=O | 6D16486D2FDE0270_77CC7A1F08A3867B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CCN3)CCCC4)=O | 75CE3126B5DB0563_93C4370C224AF627_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)F)C=C3)=O | 2A2AFB5AAD876ED3_C737BD68F99B7029_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)ON=C3C4CCOCC4)=O | EACF5A3E2A922863_8416EE3CDF2D2776_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)OCC3=CC=CC=C3)=O | EDFAACD55AE3B9E0_068084A18C82B579_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(COC3=C(OC)C=C(C=C3)CC=C)O4)=O | E17E9193550AADDE_09381F99AECA9EEC_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC4C3CCN4)=O | 63CB293E60096FED_3A524DCD90104191_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)F | AC13FB12241418E1_99E41718BE79000B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D9B8543DA3AD8774_B8265212D21AF4AE_6038_UN | 44 |
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