smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(OCC)C=C3)=O | B3168015D0BEBDCA_B1FDE51122876D52_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=CC=C3F)F | F6B0B912214D3F53_D9B8F33EA7FA1BE3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=NC=C3 | 8990A2D5D5FEFB27_13465D04B2ABC927_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=CC=C3)Cl)Cl | D1EDC110DF4BA8C1_4768CD2CDEB81F65_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[NH]3 | 87DB737DD77CA6D6_57400AB8C9006B8A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C(=C3)[N](=O)=O | ABD7C1C0F642B5CD_16BB9EC77C6176A9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)[S](=O)(=O)C=CC3=CC=CC=C3)=O | 13C875E28A3316A6_A7BDFE01A83A9AFB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)N)=O | B8AE5D8A904EA0E4_BD4505F01C060020_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CC5=C(C=C4)OCCO5 | 49F2512A351567A9_F935EE3CF3BBB493_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(NC(N4C)=O)=O)C5CC5)=O | 5E2C2AD7E2AC28F2_061421EB2DE2E91A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(NC(C3=CC=C(C(C)C)C=C3)=O)SC=C4)=O | 09C06687659086E8_1E8D2A80A622B768_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCCC4 | 87F2CC23C78452B0_2BCA79C9E350EEC1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C4=CC=C(OC)C=C4)=O | 7F85DE3FE5EEFA3F_74728091E98E11F5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3=COC(=N3)C4=CC=CC=C4 | 5BE2ACA4716F10E0_0A60980CA19B9AFB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC(=CC=C3)C(C)(C)C)=O | 516A9E9CA8A42C7B_D7478059CCCC8820_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C6=CC3=C([N](N=C3C)C5=NC4=C(C=CC=C4)[NH]5)N=C6)=O | C17C0D867BE842DB_F1F319E529F87468_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N[S](C3=C(C)C=CC(=C3)[N](=O)=O)(=O)=O)C=C4)=O | 65829CDDCDFDE672_A8012AFA824E8590_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)CC)=O | 4AE320B30539C4F8_45E5A5418F381C0B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(=CC3=CC=C(C=C3)OCC4=CC=CC=C4)C6=NC5=C(C=CC=C5)S6 | B152134EE56E4A6F_55E087BC2AC503AE_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(OC)C=C3)[S](=O)(=O)Cl)=O | EFB3894F8841A323_634E4737A6DBBDDA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC=C(C=C3)C56CC4CC(CC(C4)C5)C6)=O | AD52CB70333D5BD9_8866F54909A41B01_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3[S](=O)(=O)C4=CC=CS4 | 33024026170604C4_CB13DCC9C1A4FC21_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)OCC4=CC=CC=C4 | 291B07E72F8A04A8_14D5A0B21426AF69_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=CC4=C3C=C(C=C4)[N](=O)=O | 46DACEE37BFBBD59_EB10A5F7C2A8F663_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC(=CC=C3)[N](=O)=O | 0B0BBC6C9601806B_048E3B92EFD5B5FF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](C(C)C)(=O)=O)C=C3)=O | 9937BB0C92284102_E3086F4782EFED44_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=C(C=CC=C3)F)=O | F8906626BBDFA7A0_DCC0A1878DC06AFB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3C)C4=CC(=C(C=C4)Cl)Cl)C)=O | C1DACCEBDF9AD4DF_BC3BC373DC7CC9EC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(ON=C3C)C)=O | 53BE21F99C70E38C_05B27FABAE3A2236_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CN3CC(C)OC(C3)C)C=C4)=O | 9ADC3EF09464BD2D_527763C30DEB74F3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]C5=C4CCCCC5 | DF38BD0F8FFC0747_5DF52C1CA92967D2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3CC(C)C)=O | 8A0587765F7C4D83_95484ED7560263D4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=CC(=C3)C(C)C)C(=C4)C)C)=O | 7234A8C1617ECD1A_E4DE5FC074ED6E76_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H](CC3=CC=CC=C3)N5C(=O)C4=C(C=CC=C4)C5=O | 505CDD20896526B8_B01CDC3F738E3222_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(COC3=C(C)C=CC=C3)[N]4C5=CC=CC=C5)=O | 4800FDBC47629212_8A2D8ABBA8CC6317_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC5=C(CN3[S](C4=CC=C(OCC)C=C4)(=O)=O)C=CC=C5)=O | EE8332EF00035B77_038ED0945C5FBB2B_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN([S](CC)(=O)=O)CC3)C4=CC=CC=C4)=O | FD09E189D8D21B86_45F5F42146F60597_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC5(CC4=NC3=C(C=CC=C3)S4)CCCCC5 | 5D306F4A99633EE1_B96D8C0E0E8F9F53_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN([S](CC)(=O)=O)C3)=O | 41668FB8446F6630_E33E4162A4691B0C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3[S](CCC)(=O)=O)=O | 28A94C10CA8028F3_66EDF5C4C55E5A00_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3C)C4=CC=C(C=C4)F)C)=O | 8511F4E8C82988D3_CAAAC8715CF34998_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NN(CC3=CC=CC=C3)C(=O)CC4 | 48305C4AE9288423_B0C6E2B4750D1B36_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)NC(=O)C4CCCC4)=O | 8EC2FE02649AF3E2_3CF667B61BB67ACC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OCC3=NOC(=N3)C)C=C4)=O | C6BB287C1AFFFA9C_1CD13CECF4D2F1A7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(NC(C)=O)S3)=O | 0E1E51B4673B710E_F334F55927F4A56B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)OC(=N3)C4=CC=CS4)=O | 4AB7027BABF044B4_0C323DFA6ADFBEFB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=CC(=C3)OC)[S](=O)(=O)NC(C)(C)C)=O | C81E165F952066C6_C668C12C59DBB98D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=C(C=CC(=C3)C(C)C)C)C)=O | A0A8C1A63043EDF3_BDC78F2A9A9838C5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C(=C3)[S](=O)(=O)Cl)C)=O | DBEA690322D99AF3_73ACBAEAA53A6C23_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)CC4=CC=CC=C4)=O | 532E809041E162DB_DD37B69E427AC589_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C(=C3)F)[S](=O)(=O)Cl)=O | 539CEFE528571872_A3F140499BF24B0A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(SC=C3)[NH]4 | F7E38E2BDC420CCC_5F00871E112D7DC5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(CC)=O)=O | E3C463F35955154E_1F512FDFA52CDF58_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C(C)C)=O | 688D893A9F62EC93_FFDEC601F11DFE9D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(CC(C)C)C(=O)N(C)C3=O)N=C4)=O | 22A26C37747E9C33_52AC9C6820F3EF14_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C5=C(N4C(CCC34C)=O)C=CC=C5)=O)=O | 04A4AA1916B95B42_4009081ABCA30F81_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NC(=N3)C4=CC=CO4 | F12C9B61ACA9D159_2BAD582CA5BAC92E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)SCC4=CC=CC=C4 | 1508A3B1C7B36F3E_B836E42154073BC9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=CS3 | E8BB029FE340282D_102C2DF4546B27ED_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=CC=CC(=C3)OC)=O | 6501894630B3FAC8_399EB2422C07AA1F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4=CC=CC=C4 | BC88C9E350F200DB_D8F6A6D5284EF536_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C(N3CCN(C(C)=O)CC3)C=C4)[N](=O)=O)=O | B1ED1D6FCAC0F8AC_7539E432D8CD60D5_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)NC(=O)CC4=CC=CS4 | 56DFE97BED39656D_CF41215259698635_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(SC)NC3=O)C#N)=O | 7F71C17059EF7DB7_6EB24607A8BA2247_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=CC(=C3)C)C(C4)=O)=O | 49EC13F52118FC53_EEA2F32C1C3CD3B4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN4C=NC3=C(C(=C(C)S3)C)C4=O)=O | B92891C22466626E_E7F247DF70DA5250_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3CCCCC3 | 8744DBAB320D63A2_15357FBE96DF992D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC)=O | 4208CF2ABEA886EA_1436279212C0E374_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)C)=O | 8C4E73DD16CD21E7_6B0760C748622F49_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOCC)=O | 9A902327FD5B1AF3_CD0F6A91AA019C28_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCCOC3=CC=CC=C3 | C5B48DFAC348B53B_E74CA27626F74FA5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC(C)C)=O | 73216CC791C6DA3C_FAF5BE777F067728_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOCC3CCCO3 | 93449DE79CA15258_1A49C5FF2DCB3D42_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N[S](=O)(=O)C3=C(C=CC=C3)F)=O | 1BE83E401352F5DD_4A49C730A6CA64CA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)N=C3C=CC=CC3=C4C)=O | 807BA56B3C7DA11D_C4796375A6CBF031_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4=CN=CC=C4 | BAF7D906B02AA182_CBA4D132BC42EA60_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C(COC)=O)C)=O | D4CDD9BBABC6FCC5_37AF356A0AE9DF94_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(NC(N4CCC)=O)=O)C5CC5)=O | 181E98F6A092F372_F354AD4B8CA23B23_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)[S](=O)(=O)Cl)=O | FE094C92D7FFFCAF_D28696679904D8EA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC4=NOC(=N4)C)=O | BD7B9D384564B240_B87FDC973CE86302_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N[S](C3=C(C)C=C(C=C3)F)(=O)=O)C=CC=C4)=O | E2AD12ACD8F50FA5_5403EF026CCC5058_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3OC)OC)[S](=O)(=O)NC4=C(C=CC=C4)F)=O | A965552F63A39B59_A3E483A2715F3766_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)N[S](=O)(=O)C4=CC=C(C=C4)F)=O | A541FEA0EED44A5A_4BF6CA437E891DAE_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3[S](=O)(=O)C4=CC=CC=C4 | D19EF489C952CF3C_31258BFD06CEAD46_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C([N]3N=C(C)C=C3C)C=C4)=O | 6CDC3A44CDC2E00B_693A1696C7EA1092_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C(C)C)C5CC5)=O | 8ED78B5E4E513389_7E46B97798D5B733_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=CC=CC(=C3)OC)C#N)=O | EDCC7B991FB9179B_F7383E22BB159577_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=CC=CC(=C3)OC)=O | AC224FDB24D79615_ABB0FEAAB3D429C7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC3=CC=CC(=C3)OC)C)=O | 4818071141FABBD5_F63608B93223F306_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C=CC3=CC=C(C)C=C3)(=O)=O)=O | BBA45B046B2E8A30_5158A71F1B68DAE8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=C(OC)C=C3)=O)=O | 4F8E9D5A9ABFD3EF_A873F24D104CB02D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(NC3=O)C4=CC=CO4)=O | F703C7A31B23ADE4_D891468B8948C121_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N(C)C(=O)C3=CC=CS3)C=CC=C4)=O | 8A642C5E53ED8241_686D67388344B67B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N[S](CC)(=O)=O)C=CC=C3)=O | 0ED4C912941107A3_42394C9734108C7A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=CC(=C3C)C)C(C4)=O)=O | B7A55C17F978A4FB_9F77D814B8796FA0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N(C)C)C=C3)[N](=O)=O)=O | 677FDD82778F9360_E1BFDC45DD146458_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC5=C4CCCC5=CC6=CC=CC=C6 | 2D094BE83C6B806D_67EE30216C3CBEA8_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCSC3=O | B6F8A5A86B896B31_C9C7D0A2B2771720_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(N(CC)C(C4=C3C=CC=C4)=O)=O)=O | 44E0E5A7810E05AE_5384F1897612F245_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3)C4=CC=CC=C4 | B14D19BF2F8B040F_30FCC1A46591E084_6038_UN | 27 |
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