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=CC4=C(N=C3)SC(=N4)C)=O | 8386D2B851403184_D7FBE645B46FC3B5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC[P](C)(=O)C)=O | 506467C192C05D7F_6DCA58B7CB02FDB6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(C)=O)C=C3)F)=O | DE91D551A624698E_4BCB8C04507226EF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC(=CC3=CC=C4)F | D23801C64468E894_1531E6C618828D5B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(OC)N=C3)C)=O | F9B979B3E0A7A9A7_1AA4E78797DF250D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)N(N3)C4=CC=C(C=C4)F | A40AC647E6FC2F33_54BE8AB25D77477D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=C(C=CC=C4)C#N | E5D95611A95C22D3_0B5F4C7AC4B4EBDF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC)C(CC3)=O)=O | 07F7296228204501_1F75CD64D52D0E1E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3C#N)F)[NH]4 | E9342DDA6599AE97_ECD619D6B538E636_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)N(N3)C4=CC=CC=C4 | 26263FDF471BE697_9E2F226D415DB725_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)N(N3)C4=NC=CC=C4 | B51B1FB7B41CA590_516EDC9D6F6EAB0F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC[Si](C)(C)CC3)=O | 168D2991E16D6776_50BE92D3AC1E774E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C=C(C=C3)F)CC4)=O | 1DDA11B1BBADB8C9_5D3DA12AD2876580_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=CC=N[N]3C=C4 | 821824DE6A196843_D34D0144626B404C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4CC(C)CC[N]34)=O | 5532715E70E2DA0E_4F80E3AD7E712D69_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)N=C3)C#N)=O | 93EFBCDA551A5D22_694EF8AD47FC4EFE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C(=C3)C4=CC=CC=C4 | AE8CB6AACC8F25D2_96373C36A32499CA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(N=C3)[N](=O)=O | 58C9E3C8BA69C4BA_5E9C54FDCA30C91E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)OC)[NH]4)C)=O | A8E83D08EB0475EE_99E4F3CC67592395_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=NC=C3)[NH]4 | E00C3B168C6A926B_E6B471AD522695E0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCC=CC3 | 1396EB553BD4D5F5_76118D114165B3A1_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C=CC(=C3[NH]4)F)=O | BFFA6DC729BB1724_684A428CBEF984A6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC3=C(C=CC=C3C4CC4)[NH]5 | 721E2B4804AC9BF1_8AA2F5AFDA90105D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | B846D89707B01CD1_46B1C877EBBC30A0_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OC(=N4)N)=O | B84AF96FC3C2F9FF_8E3477B3DF89E0FA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CC5=C(C=C4)OCC5 | 4490AF639C2D0231_E276583070969365_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C4=C3C=CC=N4)C)C)=O | 2A27D901A2A2A742_0C7A5AF78B9DFFFD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3F)C4CC4 | 568D3EEFD35D8093_23F818913A075F85_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(N=C3N=CC=CC3=C4)C5CC5 | 7A6DB6300C4152F6_952D86ECF491AD9F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CC3(CC34CCC4)C5 | C670D406E02B11DB_A5BDA0466CF0D102_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N)N=C3)=O | E68FE6EF9DCB19DE_55417A569E53EF60_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCCC3)N(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 6260B46FA9076EEA_1AE6BF221D310E10_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)COC)=O | 788BE70DF3AA2A8C_0E7566BB2E005CE0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CC[S](=O)(=O)CC3)=O | 9050CF7C5C9CFE9C_A1131C4B11B97CF1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3C4=CC=C(C=C4)C#C | 2370AF91ADA7E80E_82478A7994EE3B79_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(NC3=O)C4=NC=CS4 | 5D0066626483D4FF_9709313A443603AA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4C3NCCC4)=O | E457B901272F8CD1_07D2F6949EAF2300_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)N4CCOCC4 | 08DB4CC1289E8D32_F02CDB18E415A6C8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC(=O)C3 | 8D8F6F86FED838C1_C6C8EF26667DC570_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3)[N](=O)=O)F | C45DF1B483218C96_C412D381587D99DD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4CNC4)=O | 363866C464E5CA56_5EEB2F4D1F62F860_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3CCCC3C4 | FF20596EB0DEA9E7_F15F48E3A6901432_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)(C)F)=O | 9D3509680D645BD2_434DD0C9B90A1CEE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=C(C(C)(C)C)C=C3)=O)=O | 3C6D170F54AFC0AE_E022491B4A22AB86_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4CCOCC4 | B194AB2BD8AF25BB_3797A70D114BF0FC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC(=C(C=C4)Cl)F | 26E4C635DE464C5E_638015EC7E96175E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCF | 80FE55061FF1A60B_BB2F3BE93BC7CFAC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)F)F | F1C80958E81701FC_A6737A3B8743E8B2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)CC3=CC=CC=C3)=O | B603E34A05E43642_366A69F47ACBE368_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C=C3)OC)OCC)=O | 6070F63327162770_48765156866FC99A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=C(C=C(C=C4)F)F | D9B4713CB92297AF_D4EB405BE2206AB3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C(=CC=C3)F)CC4)=O | DE672977D5F6AB94_8B36950E5AAE34BE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C=CC(=C3)F)CC4)=O | D9EAFEDE5FB02467_1ADE3E902A622721_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=CC=C3)C#C | 7BB568A5C02B648A_BDF0B1331D44F4FD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3CCCCC3)CCCCC4 | 0179236C64CFEDC4_A089E8FC0E18C59C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN(C)C)=O | 037DD8CE61050352_208A08085D9EE97D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)CCSC)=O | D6A7AE12204E169E_0382F47B6448635A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC(=C(C=C3)F)F)=O | 05574A57C23F8D92_6A396DA4579CC594_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C3=CC4=C(C=C3)OCO4)=O | 3E5372FC335FF843_DC42BBC0F1EAEA9F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=C(C=C3)F)F)F | C71D528C76B1CA08_550D293E14006089_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3CCCC3)CCCC4 | 0AE77FEA2020D7A4_E894C0683D2CA555_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CS3)C(OC)=O)=O | 8873CF029FBA7147_9C07C10011F83E22_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4(C)COC4)=O | 7AA60A6A0EF6C76A_736E4CDE97F58BE3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(OC)(C)C)=O | 48FFADAE7CD44220_E320EACE43B385F8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3C4=C[N](C(C)C)N=C4)=O | AE6CF59301588C37_F6F865C999013C17_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3C4CCCNC4)=O | 23F2959152B08374_A22DCE24CCD04804_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4CCC4 | E4FC16312F662626_C4F1B6045420A860_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(CN3)(C)C)=O | 852E4392817192A1_D0E5D5DB7E8A7AF7_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4CCOCC4 | 9E65B4361EE8B574_1B8B4FD37E527FD7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=C(C=C(C=C4F)F)F | 719651E710FCBC98_BEAABF32C50DC12D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CN=C(C=C4)F | 3F9D2500FFCF178F_FE9CEDA29795286E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C3=CC=C(C=C3)C#N)=O | FB56F212779211A8_AABC5E28029F00EB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=N[NH]C=C4 | 943AE27642D04203_03DE99C9139A7136_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=C(N=CC=C3)F)=O | 633033FE2D4722B3_99C5E4CFA5A92DBC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=C(C(=C3)F)F)[N](=O)=O | 21DA3538705F7315_A24706EAF5507B39_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(OC)=O)CC3)=O | 6033DA6FA31F6B11_6A70F5C39CBCAC09_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)OCCCOC)=O | F2041EFC94D7E2D0_BE3847DCB0167351_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC4=C(C=C3OCCOC3=C4)[NH]5 | 0690431444B6DFCC_DE92BF60A6DF9249_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=C(C=C(C=C4F)F)F | 979870C02C350E84_60E8253A6B13932F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC(=C(C=C4)F)OC)=O | 2DAFF758E09C0516_013F7C5523EE2FA9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3COC)=O | 3EACB88FD1B7E615_1C1A39B829D1D1B4_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NO)CC3=CC=CC=C3)=O | 28862C76D6ACFFE9_91EEF752C24F73FF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4N=CCC4=O | 03CC76908848D2C7_337B7E0D209126D3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=C(C=C4)C)=O | FDD1B8417FCFB230_396645CC356A1E87_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CCC34 | 716BB309446CF999_40448401EF37A338_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C[N]3C(C)C)=O | DE2D71DBAB79F968_F7D29D74348AA357_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CN4C5CCC(C4)C5 | F993806819E5AB0E_2158AC9392083D04_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(OCC)=O)(C3)C(O4)(C)C)=O | FB8673C506C7744A_FC3999E913740E1F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC7(CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)CCOCC7 | 91FCE7FD8419EE3A_B2F5D4D148832F69_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SN=CC3=CC=C4 | 534A536F78C0296B_040C1F7186B4A9FE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)N=CO3)=O | 3EA28D412AEF7B64_956134FA8D85E0FC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]C(=N4)C5=CC6=C(C=C5)C=CC=C6 | 6FD1E5A38DEF9AD6_FF3250245EEDCD53_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(N=C3)N)C)=O | 5F20739ABEACE03E_8614BC35C5727CBB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)N=CN=C3C)=O | 0002F98AC8C7BCF4_533CD11FFE4592CB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCCCC)C)=O | E2CF0CAA2A93D5B5_FFF7A24AA85C2CE4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(OC)=O)S3)[NH]4)=O | 2458F7E135F20A32_114594F88371463F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(OC)=O)C=C3C)[NH]4)=O | F95911BDC893B6E7_393371A99CCF0C2E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C]4(C(OCC)=O)C[C]3(C[CH2]C3)C4)=O | 9CC8CE9BE91CB38C_CA6E02FF3C9C9C71_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3C)C=CS4)=O | 40CE6A067F73114A_979640C5D08AD62D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)N=C(S3)C4=NN=C[NH]4)=O | 424D066B20B44272_AD3C1701989EEAFA_6038_UN | 29 |
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