smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@@H](C)C2(F)F | DD9B5FE95709E9DF_0263509FC15CEA52_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CCC2=C(C(=C(C)C(=C2O3)C)O[Si](C)(C)C(C)(C)C)C)C | DA799B7D2348AD7A_133B80C363A0874A_6031_UN | 36 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]2C=CC=NC2=N3 | C284E9B4CD890D72_DB87127367D2E9A1_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C(C)(C)C)C2 | C567E7FF4D957489_3454DA73C482B50F_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(N(C)CCN2)=O | BCDC5E991A13DAE8_2572DD702F37AED2_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2CC2 | D481251E2674EF70_E2F84A922E2AA6F3_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCNCC2 | 65D32A63AE92ACA6_10DE1959BCDF4E30_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(OCCOCCOCCOC)C=C2 | F6336A683C2C46B5_080751ACF6D16E8B_6031_UN | 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]2C(=CC=CC2=N3)Cl | BA92E5BEC005EE6A_D3B8143595579680_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCC[C@H]2O[Si](C(C)(C)C)(C)C | E33129829C31CF77_EADD15E67C930429_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2)OC(F)(F)F | 039B1FD66A10CCC2_DB3FA4A328981192_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)C(F)(F)F)Br | 996FED1A2B5B42B6_36E67E7217910777_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=NC=C2)Br | 42B1CB7D4E9C696B_BE34A18571152082_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=C(C=C2)F)C(F)(F)F | 21AE86E9E84DEA43_44B5CB459F0E34E8_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]23[C@@H](CNC2)CCO3 | FD2409C49D59DE70_57D625EC416C930F_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CF)CCC2 | A86A003AE6D7F8A5_E1880784ACE12283_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCI | D30410A8C4C33AB6_B25717130ECD1169_6031_UN | 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(CC)C=C2 | 767BF1B54EC54830_3A6DC7C492140E1F_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCOCC2 | 4CB4E39F512958D5_945FDEE839E8EBE4_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)Br | 822DF42094CCE314_BBFE6582FFEEDC3F_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCN2C(OCC2)=O | D727A1948C513076_AB836AAD3EA23CDD_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2[C@@H]([C@H]2C)C | 633EEEDAB5885AA0_987D08D98287D270_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CCC(F)(F)CC2 | C079AD53C9155E18_CED2839063F1B644_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N(C)C2=C(C=CC=N2)F | A770AC7C6C1C0921_20CB86DA7BCADF27_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C=C | C2E8884FAF540C24_A5B9B47AA096616A_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2C)C3=CC=C(C=C3)Cl | BD075F39FE14D242_8E12F76CC1B72F2B_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCC)C=C(C=C2)Cl | 9328F47B6EE4A7A8_0985973ADBA376B2_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCCCl | 04AC8CFE69AA71F4_2E2B9F6E617E7347_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C=C(C=C2F)Br)F | D01B9F707F139D79_CC9B8D75C0943FE2_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=NC=C2)F)F | 57364A05B84AAF11_58E15AC166CDF019_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=N2)Cl)C | 0DE90BA169C154DD_7A56E1D9966BDDAA_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC2CC2 | 618871A2165C594D_F13210201F1257B5_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC(=C(C)C=C2)C)(C)N | 1DE5D68A3BB144DC_583E9A845465BA53_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(C)NC2 | A768F3176183003B_BC0BC91CB555704E_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C2=C(C)C=CC=C2)N | 065B2C0EB6BAABF7_0E2D1FD6BDA54EEC_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=C2)Cl | E68DCDC487074B48_DEE02AF8F6211AF9_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC3=C2C=CC=C3 | 7569B8110F172EE2_2A834A38E4F1B398_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=CC(=NO2)N | C13D6092FC8D2913_064B3ECCAEFF8A9E_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN2CCNCC2 | 15E1E6F4803D948C_795CC8CD40FBB7E6_6031_DP | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=C(C=CC=C2)Cl | 590FCE54501F27E6_7D7823583BC7529A_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=N2)Br | C5F5C9C578385671_069682B52BB32647_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C#C | 7A94E6EFA1C05331_11BFEE2ECFB231E9_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2CCOCC2 | 8FB251E8905E8D22_4A589B2729ADB8A4_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCC#C | F749B21D80AD9D5B_030F046177A3810C_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C3=C(OC)N=C2C=CC=CC2=C3)N | 25DF3A9FCA90BA53_9F084C292F9110C8_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC(=CC=C2)F | 79F04623614DFA9B_66EB559799751F14_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(Cl)S2 | E3508A21C1AD1467_BB38F96ECFA90124_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=CC=C(C=C2)Br | 6DEB6B48B9B14F0F_B425CBD4585DA23C_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=CC(=C2)F | 6975EB691F884E63_8FF044AE6E08E985_6031_DP | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CC(F)(F)F | 062F0EC4F6E3BC75_C73A3A55DDE7C987_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C(C)C)=C | 172203E985CC1B64_8EA4F80DB4AF2BB5_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCO | 5161FCA242D184AC_A60E5ADE4CBDA12C_6031_DP | 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=C(C=C2)[N](=O)=O)Br | 6C89E961AFC7E5D9_4E1CFCDD919B8711_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)C=C | EE4B27921E21E6CE_8DFF749038F2F0AA_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=N2)Cl)Cl | 9E2409827E6C83DE_FA2340B17DCBC71D_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NOCC2 | 7E702A7F20ACE12C_650F91FEC3B23305_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(OCC)=O)(C2)C(O3)(C)C | CD30C774FF5B9B7F_E1655922A114A951_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](CC2)C#C | CF254088CDDA1AC4_C9E1A8BDD71F7624_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(OCC)=O)(C2)CO3 | 50885BA7DA1FAE73_90F8AECBF68D06A9_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C(C)C)C2 | B610849B6EA3836D_F30EB79EB2B7AF58_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCO2)C3CC3 | 8E0A19B9028B5751_E66BA634C8478E78_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([NH]2)C(N(C)C(=O)N3C)=O | 1FCF142B0618E941_30E7AD321AFC3AEF_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(O)=O)N | 1285057D95EB1926_3362E97E368E5FEA_6031_DP | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C)C=C2Cl)Br | 49001C499FF93354_C2E9AAC63CE315AA_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCCN(CC2=CC=C(C=C2)I)C3 | 3DB442FCC241B859_EA90E2F93E661D23_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCC=C2 | C9FDAF5FA9D5C44B_F9B5D4041F4F41F2_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(C(C)C)C2 | B5278D641F723FF9_F577F752F2E787F4_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CC2)C(F)(F)F | 5ABF15524E45C4C5_30B75312FAE07F17_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CN)C=CS2 | 8135DB925AB5EE00_34970ED2BD0691B4_6031_DP | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC[N]2C=NC3=CC(=C(C=C23)C)C | 1780F36B8291CA0B_6BCC4098C0B1A6AD_6031_UN | 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCCO2 | 9F4DFA0C7A5E5977_916C7202F5026FEE_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)COC2 | DDC1F2D23F2045EE_FA39E087603FEE55_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)F)C(F)(F)F | 3F76F8B8F3986638_BBBFE8B521837C42_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCC2(OC)OC | 6451477ECD535A3E_BA311A6D36376294_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C=N2 | 30FA60FEECDACCAB_EE4B0B6F43FBC345_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCOCC2(C)C | 4525EF768D9F6239_4966C6829CEFB842_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC3=C2CCCCC3 | 3D6931CE0C13C30B_8B51CF7CFEA7756C_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCSC2 | C1EAF34493B7D858_E929468F030385A6_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCNCC2 | 5A93C9B172891B2C_D0EC791590293821_6031_DP | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@H](F)CN2CC3=CC=CC=C3 | 3BDE9C232B53FCD9_5DDC8F1B4F098789_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([S](C)(=O)=O)C=CC=C2Cl | 9A07F953C4ACC31B_CCE3D4AA18104EEB_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@H]2C(F)(F)F | F78CA794B0040283_DBE2CB3C4AB4B145_6031_DP | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)CCCC2 | 96EC7594D3B1CECD_6ABFA903DBE4EA61_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CN2CCCC2)CC3 | 5D99C4725E17A439_C3B2AD92D41E516C_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)CCC2 | 0E4DEA58181419DE_DB95295A71A01ED2_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CC)(C2)CO3 | 4012F21F67BF977B_CAB014D28602DD2B_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(C)C)(C2)CO3 | C689807D806A49A2_439C68F906587F50_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCCCC2 | DC8D8BC15F5465D3_CF3CB8CC3CCE8AC4_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(F)F)C2=CC=CC=C2 | 32DE716EBAC1D463_E33F9C6C69A86FF1_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C3(C2)CCNCC3)C#N | 77CA2E55524E40FE_EE31A4A9FAD7C238_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2C3=C(CC2)C=CC=C3 | C28001F6D353C46B_06C4C07634D915AD_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=C(OC)C=CC=C2)OC3CCOCC3 | 9506D982DAA3D0B4_88CDEE2500BFFA48_6031_UN | 30 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCN2CC | 58EE38F0FC033371_4B7A180BF6D242D3_6031_UN | 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(O)C2 | CB0C8B8953CD3E67_B1889B8D50FF44CF_6031_DP | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)C2=CC(=CC=C2)OC(F)(F)F | 2521BC3BFAD69BF4_DD8656BC014B44E7_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3(CNC2)CCOCC3 | 2B961B52D8ED115C_70CFADC928CA1E0E_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCOCC2 | 87B12C8255914027_81710ABF9E67B028_6031_UN | 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCOCCC2 | 2807C54FF2FCCF60_FE2F6D9526F8F1FC_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(F)C2 | 1D081F48E4442DE4_AA033B9650C5555B_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)C3=CC=CS3 | B4B68DAA12143DB7_8853376E6497DF5D_6031_UN | 25 |
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