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=CC3=CC(=C(OC)C=C3)COC4=CC(=CC=C4)C)=O | DA8A3AA15844C865_DE16EE9A9AAE7353_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=NN=C(O4)C5=CC=C(C=C5)F | C793F20EE0D9AFFD_E65BCB555F2732B4_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(C(C)(C)C)[NH]3)=O | F9F6A46E25715C03_1933B1F4C5F6A700_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4=C(CC3)C=N[NH]4 | 3CCB5EFBA485C6D0_5510CD74D0FCE041_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC(C3)C#N)=O | C320EADEE16AF6E9_083545C79EA854DD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(=O)N3C(=O)OCC4=CC=CC=C4 | B1AB6D13E3C68969_C8B35323F6416F80_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@]3(F)C[C@@H]3C4=CC=CC=C4 | 83EE351CF73866B1_EEC0AE0991296424_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](C(C)(C)C)N=C3)=O | 404C0C05F63FDEDA_4B0B586E22B863DD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([CH]4C[C]3(C[C](C)(C)C3)C4)=O | 01EAF38CDFF708E2_4B91789F124CAC7B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C([N](C)C=N3)C=C4)=O | 2B86AA472DEF8A00_B47787BE627FF604_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC4(C3)CCC4)=O | F47D7090EBD33BC2_BB4ED004FCFCE90D_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=N3)F | 4B53ED01676A148A_8BB3E9ADDC77543B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N)O3)=O | E7288B1D44F559DD_32079790F4F02F67_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C)C4=C(C=CC=C4)F)=O | C4D94AA363AC0B74_D9477F92CE59F6D8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CON=C3C4=CC=CC=C4 | CD8341D47974B95A_CAF884C7FE760141_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=C(C=CC=C4)C)=O | AEC6D86F740FE9C7_D14F8D8879923B16_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=C(C=CC=C4)F)=O | 4E22F64E35693C2F_420D32BB84F3785E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C4[N]3C=CC=C4C)=O | BB20D564FB330C7A_C424FB28A35838DD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N+]3=C[N](C)C=C3)=O | 39D95E2C72204B2B_66F95E71F812427C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NC[C@H](C)OC3)=O | 4E6E6DF20F801CBD_CEFCF42027D85A0B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCCOC3)=O | 76D42F05B063EF27_6C14D52508C7338D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3C(CC)=O)=O | EA7D4B9F2367777C_F4F41460CE32EB17_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)CCCCC)=O | A70E670A6E777A7A_00A532194C607CFD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@H]3CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 1C3B5CA08889EC14_5C6544AF68A1A53E_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CC3)C4 | C74D83A5CF934EB6_878BDF7460AAD540_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C45CC3(F)CC(F)(CC(F)(C3)C4)C5 | 097EB60D693CAB44_685814E32AE5BB00_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C4CCCC[N]34)C#N | 8E3AE81066B2B3F8_114DF7DCEB7B0AE3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCN(C)C)=O | 1C40345ABFE8C4F7_9039BC46E7A5B0F8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC(C)(C)C)=O | 54E33208093F88F4_6706C1DE4EC2B7D4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=CC=CO4 | 3094F3D3FDCC629A_CC9710841EFC6587_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CN(C[C@H]3COCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 648594BBB29E77A6_9B95BFEB37825964_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(Br)S3)Cl | 922865954A29A063_1B3A959AAD2B4369_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C[NH]3 | 4BC7A25BDA031576_4D1B743F2B6CBC6C_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOCCC)=O | 5D497509CB5A208C_AD95B1A2DEF0D6F9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CSCN3C(C)=O)=O | 75112111A11BF720_3D360E5BFF9A81F2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)C4=NC=CC=C4 | 09C10F9A47B5662C_7532D00B88512233_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3)F)OC4=O | B3FA49127D9D1CDC_DA60050C111C13B0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCO[C@H]3CC4CCNCC4)=O | A5C4D74B43D838F4_10C31E253006D7ED_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4CN(CC4)C(=O)OCC5C7=C(C6=C5C=CC=C6)C=CC=C7)=O | 4AE0B5BF8E8F1A57_53546EFF3C1FFF1D_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(O)=O)(C3)C4)=O | 43605E30E85A7007_C0B5294C719EF77D_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC4CCC(C3)[S]4(=O)=O)=O | CB7B1758C4B83A4D_B5615BAB8E723218_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC4CCC(C3)S4)=O | 8E2463C228FDF86A_8EEF5972AB8E75D8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4CCOCC4 | DB6715C510CF333D_C03A3D92C5E7E14B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)C4=CC=CC=C4 | 8D2C8FD4DCDD57A5_1530E071A5D594C9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C)N(CCC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 39624EC88316AA7A_ACFEDCE19A0145A8_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)C(=CC=C3)F)=O | B4819F6CAC1A4952_B645D1ED28BDE06F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3COCC(C)(C)O3)=O | B4A090C2013E5300_E10E94C5DE887581_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3C)C)C)=O | 649A885175CC6033_47C3D36A4EBACA6B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4[N]3C=C(C)S4)=O | CA94E4499A248876_0E88995060B9D190_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C=C(C)N=C3C=C4)=O | E3A8DD2403071EFE_66E256A5F790D664_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=C(N=C3C=C4)C5CC5 | C0488B95BD3263E4_2BB51D41596847A1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NC(=C[N]3C=C4)C5CC5 | 4CFE6574BEFABCD4_BF540DD598A4AE11_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3CCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 286BF5E80C02D5E2_89CCAA4C91B71488_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C6=CC=CC=C6 | 21EC8CE7F4F5B97B_1D6FF9CC4B3773D3_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C)=O | 2F9B1B440D32E658_4D79E246E67737F7_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(CCC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C)=O | 180251481E897982_95EDC3250F90A72E_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)CC(C)(C)C)=O | 4210DA4D895C4984_29F1F6F9872D29A4_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CC3C(OCC)=O)C4)=O | 5C2AA0278E4DAE58_82C4EB64C164C021_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CNC3)C(=C)F)=O | 658CA4C7204A9458_8EE824D6D9C0BD5C_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CC=C | ABA7E30DD06B1D95_AE382AB275C83B14_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3CCCCN3)=O | 1EB21D146606D463_DFD4FD40572711A7_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CCCN3)=O | 2DF71F57C83A3EC4_DAE3EDC0FD9C88D3_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)CC=C)=O | B748CB93CC62F0DD_943518C4AC3A64A8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)CCC#C)F | 63FD566CA419130B_2E666B4791BB5091_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C4=C(N=N3)C=CC=C4 | BF92DF5F90E12131_AEC5D8A280FB00FB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3N)=O | BACD3208A23331DD_F4489F8F1A2E0646_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3(CC3)CO4 | 5D138146076AFCE7_839D82659A658EAE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3(CCCC3)CO4 | 9AF25D11B1299B4C_C53597B9451D837B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3OC)C(OC)=O)=O | D9843144FDA48160_BA0EA544982E0A77_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(OC)C=CC=C3C=C4)=O | 717CBFF045D14BA1_1D5471A39246402A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC34CCOCC4)C(=O)OCC5=CC=CC=C5 | 9DD9337065BED5DF_AF06349DBACF3A4E_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3N=CC=CC3=C4)OC)=O | 26A134A833436549_A2FD07C07BE6F5F3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NC=CC=C3 | CD5F306E3B052E67_BA876CE54A48C7D6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC=N3)C4=NC=CC=C4 | EDD83951185AB2DE_EB01EF83104F2F27_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)SC=N3)=O | 46BDDA1C277B327C_7083E2AC9AB91F18_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NC=CN=C3 | B9569D9A9CCCA63D_30A39ADD194DE170_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)C=NC=C3)=O | 50F909B7F53203BC_DBC4EFD8B846E0FC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=N[NH]C4=C3CCCC4 | BC3858EE9FBDBE8B_11FFCC86A4D44A68_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)[N]4C=CN=N4 | 18A4BF01ED5DBF64_902AEEEC77F6CC1A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(C(OC)=O)CC3)=O | 8691D30434F4528A_3448E500DFA7132F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CSC(=N3)C4=CC=CO4 | C70B378BCC2367A2_D26B0EA78F5DA1AD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C4CNC4)=O | CCDF72759235CA8D_29C003F8888E0DDA_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C(C=CC(=C4)F)F | 84B6AC0565C9ADA1_8709C9ED81593962_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=N[N](C)C=C3)[NH]N=C4)=O | 55F250DD8DEA17DB_EE46FD8DCB503E4B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC4=C3C=CC=C4)=O | 0CE1081F55B7671F_4DF6AB9486A733BA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNCC3)C#N)=O | 5CBDC9F6A50C7196_6CF14066BB7C5638_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCO3)=O | EABBB8642E3C772A_D95F36AEE74AA82B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@H]3CCCN3)=O | E6C704155456069C_0999ABD083AC97F9_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CN=C(C=C3)F | 084CF8BCB35A6C61_73DFBD566A07E9CC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC4=C3[N](C)N=C4)=O | C5BC04ADB4294D22_5FB5FFD4F9F067D4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NOC(=N3)CCOC)C=C4)=O | 43FEA65E55AC9B09_9C1AFFACD568335D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)C3)C)=O | CD681B1CC4387DBC_BFC410EAE955B56F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=C(OCC)C=C3)=O | 7BD63771E7BE6605_F9AADC37E568E32B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CNC[C@H](C3)C4=CC=CC=C4)=O | 8F8700CB71ECE5FD_C5CBE8132AEA45C5_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC=C(C=C4)C5=CC=CC=C5)=O | 6854D134F34AA64A_771BC0B411A3EFFB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)Br)Br | 3187308AFB5979C3_01D534D64D64BA31_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)[N]4CC#C | 4B16235B36E69C9D_962170F4B986943F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC=C(C=C3)[N](=O)=O)=O | 144079F898D90708_8FDEDB7ACE627C04_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3CC)=O | 6A5673E311F8ADD5_5A0B7A6F0F34B036_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[NH]C4=C3C=C(OCCC)C=C4)=O | D4F9BDD461F727E9_6095534967D3F95B_6038_UN | 30 |
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