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=CSC(=N3)N)=O | 70057BB3C9DF2D9C_9D5C2FA6B189C16B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NOC(=O)N4 | C9D312D15F039484_854F72CE2C935917_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COCC3 | 12D00CBB63E3466C_3EFCDAD82DB55A19_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C#C | FEF6B39BD57EC515_62CF3F6AB261DD5A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)[S](=O)(=O)NCC#N)=O | 37BF2B673BC0B758_AD3E174761FAE9B9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4CC4 | D27EBD23D3FCB8C9_7CA2BC18005AAB12_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(OC3=CC(=CC=C3)F)C4=CC=CC=C4 | F823FD293D4CB578_639DA60E40B4F2C8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=CC(=C3)C)CCCC4)=O | 53266E0E1FD74CE1_9B56906E5AA645A0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)(C)C4=C3C=CC=C4)=O | EC3DEC5DD4F2603F_E70710E682E6424A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(SC3=C(C=C(C=C3)F)F)C4=CC=CC=C4 | D37B6E001F47D3A3_ABB519D393DBD861_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=CC=C(CCOC)C=C3)=O | 1FE7E6E691FF67C1_7293170106FBAEF3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([NH]N=C3C)C)=O | 916EF7F9765FBD3E_BA4E054608970604_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C[S](=O)(=O)C4=CC=CC=C4 | 073234A22532D448_06CA6ADA412FA555_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC5=C(C=C4)OCO5 | 6F9BD2110CC76895_C6D8D2884D3B3F10_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=C(S3)C)C)=O | C601D08F8794114B_04E99693394A83D5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC=C(C=C3)F)=O | 5E5C2463ED9BC16C_72885F74FE9C5DAD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C(C)C)=O | 6511CB71F7214A23_8A4901D9E4DE0232_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCSC4=C3C=CC=C4 | 285291EDE7A5531B_98FACBD52E84375F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC(CC3)C4=CC=CC=C4 | 273FF18907A3D0AF_5C0A3451807EFFF9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)F)N4CCOCC4 | 20637D2F7353E5DC_72B2A13AD12705D4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(OCC(C)C)C=C3)(C)C)=O | 9A33DEC035DB9C01_CE0B5524A861B234_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOC4=C3C=CC=C4 | 76C52646CF0EBD97_D1307CD87C178035_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N(C)C)=O | B3094672E5A0B146_AB16FB9490BBEDC1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(C[N]3C=NC=C3)O4 | 0C80F192B50FD0E6_5D9792E87310D559_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C)C(=O)C3=CC(=C[N]3C)[S](=O)(=O)N)=O | A936BA76A86B3F3C_0A03914BFA2C88C9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3CCCCO3 | F78CD0D5EF061B54_1DA0ED4178D2BBEF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)CC3CCCO3 | 3026A25C1B22684B_05BBD8B189E3113D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCN(C)CC3)=O | EDCA72DEB1460192_1EAE886225EBD7D1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N]4C=CC=C4)F | 5C6DD5FB157BE032_D5ABBD75C5C85996_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)N4CCCCCC4 | A73DB328479BA4D2_0A7B3295367C8EA2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)(C)C3=CC=C(C=C3)F)=O | 8F9D2A385F944A53_34995F77DCB9D1E3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=NC=CC=C4 | AFF2FF71D483FA25_6444B5DB0455F2CB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=CC=CC3=C4 | D0C1045C0FE66F1D_80714AC6F2E03276_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)C(=C3)[N](=O)=O)=O | F72173E6D949DA70_6E1EB7569A4FD473_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=C[N]3C(=N4)C)=O | F87C267CE33CD18F_447DE39C49FF6E84_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CN(C)C)C4=C(O3)C=CC=C4)=O | 684525D5373A7419_BB79A2FA36376827_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N4CCCCC4 | 41843BF859836778_F81DCB265D8B4543_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCSC3 | 0C552B8E6F0B4DB3_A22B3D08897FBE6B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(ON=C(C)C3)C)=O | 76B7B76C5201003D_17BF6FA2AB3B7FD5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]4C3=C(C=C(C)C=N3)C=N4)=O | 9AF8F313EE288C0F_329B0F0E2D0EC663_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCSC3 | 3D2A62F5023F2A17_59378123F3D10323_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OC(C)C4)=O | A43C59F03666D720_4511625CC01D519F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C5=C4CCN(CC4=CC=C5)[S](=O)(=O)C)=O | 0CEAC639FCB5BB5F_9F919B007FDBD97A_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C([N](C3=CC=CC4=C3CCN(C)C4)N=N5)C)=O | 12F6B567EDB3120A_E82FDDD66B8050E9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4=CC=NC=C4 | B526E55B089933D4_EE7450D70BD23CAC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC(=N3)C4=CC=C(C=C4)F | 805429DED1A87021_CB8E0C02947D0680_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3CCCCN3C4 | 8F8B9DACEC4F6C30_E3B3C70965C22646_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCCCC)C)=O | 1F22D2584E0517B9_3F6F3DC7D79AFB96_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CC3CCCCC3)=O | BB2F74128E8A374C_38933BAB0270F353_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)CC3CCCCC3)=O | ABDFBB0BB24E4678_0FFF783EF15338B1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3CCCC3)=O | 64C84646F27FA060_1C33E944DFE97190_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CC3CCCC3)=O | D00856AAD27EBAB0_11B3E36C8721CC0C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(N(C3=O)C)=O)=O | 9B49C44BE0336502_A8A62EE986B35875_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=CC3=C(C=C4)[N](=O)=O | 2EA117E4C94F3551_1DA05D7445503FA6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC(=O)C3)C4=CC=CC=C4 | 461B7A782B246AD1_AF28DF2D6E7A54C8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C=C3C4=CC=NO4)=O | 7B737FD626747CCC_765C117E8D3057C7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3CCCC(C)C3)=O | D7C10FFB9A20A188_61F71D017F1149B0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=N[N]3C)=O | FAEF5DBBFF6375C1_6915A8D9B415B492_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC(C)C)C=C3)=O | FFB358C38194B5F9_7A876191B51D8236_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4CCCC4 | CF1214C9E3A69F5C_1A81364F48782170_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3CCCC)=O | DE2C92E48941A16B_D842BAF2114FB6CA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3C(CC)C)=O | 2EAC60CD75EEF1A2_71938402C03A56A2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3CC(C)C)=O | 03E1DE56D184896F_3E77206BA4EB9B7A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)C=C(C=C4)F)=O | D2DD5F4E4837EF4F_2E7CDEFBFFB230F9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=NC=CS4 | D169DDFC743CCD30_B8B12A2595910D46_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](NC4=C(C=C(C)C=C4)C)(=O)=O)=O | 772E0C233FC758B4_6FCA19A9F53E44C0_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)[N](=O)=O)=O | 352DDDC5E24B7413_9D8E3C2D9EA1B42E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C(OC)=O)C=N3)=O | F243D67212DA49A6_C9BDB7920A891060_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=C(C=CC=C4F)F | B1F27DFF77E7AF2F_4D1F6157265C0E59_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCOCC3 | 4ED87B9AD03E85D3_B8802247F3630719_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3=NC=C[NH]3 | 032E9E5B008F29C0_A07435390ABFCE2A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NC=C3)N4CCCCC4 | 7166F551DAAFE8FF_C2BCECA7BD2AD644_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)N=C(NC3=O)C4=CC=NC=C4)=O | 12A6DB50BEF9A2D6_E7A191ED0A0EBF76_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N3C(C=C(C)C3=O)=O)C=CC=C4)=O | 313D7795F7043652_B11FECD63ACB06E1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=C(C)C=C[N]3N=C4)=O | 2349242B1ABE4613_EE6D0C5CBBDD53DD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=NS3 | 76AB791CDA6712C8_5DF61A5545C00167_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC(=CC=C4)F | A7E35B16E29AC3D5_10E5A0A5541FA3D7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCCCC3 | BBCD1AB4B57065C0_E69C0ED8EEEF5373_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCO3 | 0FAFB2C4EA633846_DFEC9F6DAEF39746_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C=CC3=O)C4=CC(=CC=C4)F | 21894C528BE0FAB6_29A2F1DFEDBA5ED7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C)C4=C(C3=O)C=CC=C4)=O | D362E4334C12293A_48009555822C998A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)COC4=CC=C(C=C4)C#N | C571A23AAE3BC3D4_0AD490BAD27EF567_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC=C3C)=O | 038D905E0373E1B8_963F19E68DC68B9D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3C(C)C)=O | E384EA17BEFE6FBC_C407512B4CA14D4B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3CC)C4CC4)=O | 38B4E27E96F24666_17977660E5AEE45B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OCC)=O)C=N[N]3C)=O | 767B6F33ADE45A26_15A6940A6EA50834_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(C)C=C4)=O | 28B6FB30D3FB7AAB_FD3B1D761D088368_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3CCOC)=O | AD36F2EA6DC9BCAC_8C5B7BDF70C9D451_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C#N | E784C6D7E1B30CCE_9C728C7FD8FCE4FA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)CC4=CC=NC=C4 | 54EC9D0078D5A8A9_A205E86820EA83A8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=C(OC)C=CC=C3)(C)C)=O | 7C5C1396C6E27E70_B7DF4F2EC821A719_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CO)C=C3)=O | 0784580B834AC253_526A7F31712E06A3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3CCC)=O | 702185FB4148D64B_61B287B2AF76D91A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCC)S3)=O | 7A16B5DA4D3CA699_6E1FE0580AB4B998_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3C4CC4)=O | 0D86EDA9AD2EBF42_9779F374180E50D9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C=C(C)C=NC3=N4)=O | 324253C6D8A4C4AD_7B17F74D02DBE677_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=NOC(=C3)C)=O | E095B93BBCBAD648_A698E8CF7EAB52D7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC4=C3CC(C)CC4)=O | 4C69308AAA3DB63A_47369CFCF3489E17_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CC=C(C=C4)F | CC834C3ED61D1297_8429C317136429CF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[N]4C=CN=C4 | C66A0A948D089743_229E56D12672B898_6038_UN | 27 |
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