product_smiles
stringlengths 24
97
| product_name
stringlengths 41
41
| heavy_atoms
int64 20
30
| score
float64 3.89
8.2
|
|---|---|---|---|
COCC(=O)N2CCC(N[S](C1=C(C(OC)=O)[N](N=C1)C)(=O)=O)CC2 | 909DC78CF98966F7_C88EC64D34DA4775_6028_UN | 25 | 6.347243 |
COCC(=O)N2CCC(N[S](C1=CC(=C(OC)C=C1)Cl)(=O)=O)CC2 | A0F43CAA603E5B75_290DD9AC4EE2BEDD_6028_UN | 24 | 6.632742 |
COCC(=O)N2CCC(N[S](C1=C(F)C=C(C=C1)C(F)(F)F)(=O)=O)CC2 | CC7D8C3A8703CD94_827FC088930C67FD_6028_UN | 26 | 7.20591 |
COCC(=O)N2CCC(N[S](C1=C(C=C(C)C=C1)F)(=O)=O)CC2 | 01B5E67F4084DC5D_BBB13D0DC2BA0923_6028_UN | 23 | 6.753844 |
COCC(=O)N2CCC(N[S](C1=C(C=CC(=C1)Cl)I)(=O)=O)CC2 | D0C4788146400FD8_8FAD7D357F2D09E5_6028_UN | 23 | 6.733134 |
COCC(=O)N2CCC(N[S](C1=C(C=C(C=C1)I)Cl)(=O)=O)CC2 | 133FABEB1D7C3895_4B960AB0029E6591_6028_UN | 23 | 6.728483 |
COCC(=O)N2CCC(N[S](C1=NC=C(C=C1)C#N)(=O)=O)CC2 | 4E9B8C6B34565BD0_F64C2D9C6926E8D2_6028_UN | 23 | 6.800978 |
COCC(=O)N2CCC(N[S](C1=CC(=C(C)C=C1Cl)Cl)(=O)=O)CC2 | CD7568CB23E1E304_FCC4C4BA3CE7283E_6028_UN | 24 | 7.112324 |
COCC(=O)N2CCC(N[S](C1=CC(=C(C=N1)C(F)(F)F)C)(=O)=O)CC2 | 5B7C5BD4F4DF87F9_2ED06168441759DA_6028_UN | 26 | 7.024788 |
COCC(=O)N3CCC(N[S](C2=C1C=COC1=CC=N2)(=O)=O)CC3 | F6460AD3F8BC5872_A14D5F94E9D87C94_6028_UN | 24 | 6.223517 |
COCC(=O)N3CCC(N[S](C2=C1N=CSC1=NC=N2)(=O)=O)CC3 | 4EE41A07B80EE06A_84234B58E6C7CF72_6028_UN | 24 | 6.246405 |
COCC(=O)N3CCC(N[S](C2=NC1=C(N=CN=C1)S2)(=O)=O)CC3 | 7DBD76ED3FC1BF1E_0EB495A37AB74BD6_6028_UN | 24 | 6.346313 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=C(C=C1)C#N)O2)(=O)=O)CC3 | 9675E2326F355EB3_DA3126356E9721F3_6028_UN | 26 | 6.83462 |
COCC(=O)N2CCC(N[S](C1=NC=C[N]1C)(=O)=O)CC2 | 9837347FD1245764_69C6CF32466D1103_6028_UN | 21 | 6.15335 |
COCC(=O)N3CCC(N[S](C2=C1N=C[NH]C1=NC=N2)(=O)=O)CC3 | 5F0924F65079188D_84BDA4A080470DBF_6028_UN | 24 | 6.240891 |
COCC(=O)N2CCC(N[S](C1=N[NH]C=C1)(=O)=O)CC2 | C0745F7F9C46330D_E49E3B690AD3F6BD_6028_UN | 20 | 6.105557 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=C(F)C=C1)O2)(=O)=O)CC3 | B5882852960B339A_8F9BBC302AD1D104_6028_UN | 25 | 6.480155 |
COCC(=O)N2CCC(N[S](C1=CC=C(OC(F)(F)F)C=C1)(=O)=O)CC2 | A2E5095101833819_E4C9D4CEC3D826EE_6028_UN | 26 | 6.679618 |
COCC(=O)N3CCC(N[S](C1=NC=C2CCC[N]12)(=O)=O)CC3 | EDA82319DE96C0CE_73AFE5DF37D9EBCB_6028_UN | 23 | 6.345332 |
COCC(=O)N2CCC(N[S](C1=C([C@@H](C)N(C)C)C=CC=C1)(=O)=O)CC2 | 4B62E99E473E60B7_91FEB60B62A8954C_6028_UN | 26 | 6.725856 |
COCC(=O)N2CCC(N[S](C1=C(C)C=C(C=C1C)F)(=O)=O)CC2 | 87B47EA0D2B890F2_C1A469AB53564AB1_6028_UN | 24 | 7.031206 |
COCC(=O)N2CCC(N[S](C1=CC(=C(N=N1)C)C)(=O)=O)CC2 | EF45A9CF0516976D_9B7C2414206CC1F5_6028_UN | 23 | 6.705563 |
COCC(=O)N2CCC(N[S](C1=C(C(OCC)=O)C=N[NH]1)(=O)=O)CC2 | 6401DB02B7976479_FEC0FEDD7D4ECC42_6028_UN | 25 | 6.296852 |
COCC(=O)N2CCC(N[S](C1=C([C@H](C)N(C)C)C=CC=C1)(=O)=O)CC2 | AB5FB81EEDD115BD_64C8DB91F49401ED_6028_UN | 26 | 6.71241 |
COCC(=O)N2CCC(N[S](C1=C(C=C(OC)C=C1)C#N)(=O)=O)CC2 | E40C9473739D80C9_129E436EBF07E46F_6028_UN | 25 | 6.959104 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=CC=C1)S2)(=O)=O)CC3 | FDD5D36BB8FA20D6_7C5656CE85CBAFD2_6028_UN | 24 | 6.272097 |
COCC(=O)N3CCC(N[S](C1=NC(=C2CCC[N]12)C)(=O)=O)CC3 | 556407ABB949914F_7B5E818961315177_6028_UN | 24 | 6.81817 |
COCC(=O)N2CCC(N[S](C1=C(C(OCC)=O)C=N[N]1C)(=O)=O)CC2 | 9EA95BE74D5B66E1_5D9CD9B4F1C11982_6028_UN | 26 | 6.458769 |
COCC(=O)N3CCC(N[S](C2=NC1=C(CCOC1)[NH]2)(=O)=O)CC3 | 6409403C1AEB1442_A10A12C8B11A7392_6028_UN | 24 | 6.444283 |
COCC(=O)N2CCC(N[S](C1=NN=C(CN(C)C)O1)(=O)=O)CC2 | EAA24F42D038694B_E7A119756B31CE65_6028_UN | 24 | 6.585706 |
COCC(=O)N3CCC(N[S](C2=C1SC=CC1=NC=N2)(=O)=O)CC3 | 71A1C7F0AFD156AA_4403C7E5D06D8A7A_6028_UN | 24 | 6.418729 |
COCC(=O)N2CCC(N[S](C1=NC(=C(S1)C)C)(=O)=O)CC2 | 21D9846B9ED993F3_842B6851865AF46C_6028_UN | 22 | 6.428889 |
COCC(=O)N2CCC(N[S](C1=C(C=CC=C1)C#N)(=O)=O)CC2 | 00890438974AA1B5_47D5772DA795A392_6028_UN | 23 | 6.753304 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=CN=C1)S2)(=O)=O)CC3 | 539E4736A74F45B8_05BCD121604D1F49_6028_UN | 24 | 6.507759 |
COCC(=O)N3CCC(N[S](C1=NC=NC2=C1C=C(C)S2)(=O)=O)CC3 | 5E4C1E455F5A41D8_745A42FBA98654E5_6028_UN | 25 | 6.473859 |
COCC(=O)N2CCC(N[S](C1=C(C=C(C(F)(F)F)C=N1)Cl)(=O)=O)CC2 | 7E9D7E69780E28E8_5E2A11113399157D_6028_UN | 26 | 7.106247 |
COCC(=O)N2CCC(N[S](C1=C(C=CC(=C1)Cl)Cl)(=O)=O)CC2 | 88AA85480AB705F2_501BE3A7828B7FCC_6028_UN | 23 | 6.733134 |
COCC(=O)N4CCC(N[S](C2=NN=C(C1CC1)[N]2C3CC3)(=O)=O)CC4 | E6FD9DD970F7A37E_E02E03B2DFDAA127_6028_UN | 26 | 6.923271 |
COCC(=O)N3CCC(N[S](C1=NC(=NO1)C2=NC=CC=C2)(=O)=O)CC3 | A08F65B6DC7993FB_43E1A13E1BC9662C_6028_UN | 26 | 6.553797 |
COCC(=O)N3CCC(N[S](C1=NN=N[N]1C2=CC=CC=C2)(=O)=O)CC3 | 86F78B0FE660B39C_98ED811BFAC317A0_6028_UN | 26 | 6.647901 |
COCC(=O)N3CCC(N[S](C2=NN=C(CN1CCCC1)O2)(=O)=O)CC3 | 1FBCEEBB9355FE5E_DDF5B2975AACD80F_6028_UN | 26 | 6.3723 |
COCC(=O)N2CCC(N[S](C1=C(C)C=CC=C1)(=O)=O)CC2 | 8FC1078C9503BF98_82FFE731921F3953_6028_UN | 22 | 6.377609 |
COCC(=O)N2CCC(N[S](C1=C(C(=CC=C1)Cl)C#N)(=O)=O)CC2 | CCE5412F9C0EC28B_516667BA36DE4D8D_6028_UN | 24 | 6.939011 |
COCC(=O)N2CCC(N[S](C1=CC=C(C)C=C1)(=O)=O)CC2 | F6B3F8E41ABBBD21_D17BD088603A6241_6028_UN | 22 | 6.326132 |
COCC(=O)N2CCC(N[S](C1=C(C)C=CS1)(=O)=O)CC2 | 49C6B4A2A8D2B0E9_5503BA2EFDA56782_6028_UN | 21 | 6.391305 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=CC=C1Br)S2)(=O)=O)CC3 | F6C2EA84B2182836_13913BA1F8A39310_6028_UN | 25 | 6.619547 |
COCC(=O)N2CCC(N[S](C1=C(F)C=CC=C1F)(=O)=O)CC2 | DDA131B0ED2F48D6_36F0509A91BA52DE_6028_UN | 23 | 6.798545 |
COCC(=O)N3CCC(N[S](C1=CC2=C(C=C1)OCCCO2)(=O)=O)CC3 | 5B66AE8C1A7CCB90_264DDF90185E1582_6028_UN | 26 | 6.433135 |
COCC(=O)N2CCC(N[S](C1=C(C=C(C=C1)Cl)Cl)(=O)=O)CC2 | F1C1D8D26B09B446_5B8F3B0CCA4C55DE_6028_UN | 23 | 6.728483 |
COCC(=O)N2CCC(N[S](C1=C(C)C=C(C=C1C)C#N)(=O)=O)CC2 | 9C2CDE9FE3CFEA5E_8540631A3A70E9E3_6028_UN | 25 | 7.130706 |
COCC(=O)N2CCC(N[S](C1=C(OC)C=CC=N1)(=O)=O)CC2 | 3BFC8B43C98EFBE3_CDB6EFAEF0CC1DCD_6028_UN | 23 | 6.256391 |
C(N1CCN(CC1)[S](C2=CC=CS2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | AB2841036506F266_6A3CF5C3AD6D4511_6028_UN | 26 | 6.938991 |
C(N1CCN(CC1)[S](C2=NC=CS2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | D006DD0555C0ED22_FE2D095CDC9B0B70_6028_UN | 26 | 6.936519 |
C(N1CCN(CC1)[S](C2=NC=C[NH]2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | 2F7AD3E3A3D15E33_20BDEB74AD554050_6028_UN | 26 | 6.944255 |
C(N1CCN(CC1)[S](C2=CN=N[NH]2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | C2CD47468E37F5BA_63A84BA1E258A8EC_6028_UN | 26 | 7.065707 |
C(N1CCN(CC1)[S](C2=NN=CS2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | 77B631475DA42928_79A8444F71F0F780_6028_UN | 26 | 7.067452 |
C(N1CCN(CC1)[S](C2=CN=NS2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | A42037B025EBD048_1CE2AA3CDE833EF5_6028_UN | 26 | 7.064895 |
C(N1CCN(CC1)[S](C2=CSC=N2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | DD4A0C3299B13969_14D27A6B55DCD3CD_6028_UN | 26 | 7.016564 |
C(N1CCN(CC1)[S](C2=NN=C[NH]2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | 724A3B395BAA9B9A_A62693D2D8534DD5_6028_UN | 26 | 7.059319 |
C(N1CCN(CC1)[S](C2=CSC=C2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | 640095CB977B3C69_9E0070410F1285A5_6028_UN | 26 | 6.932924 |
C(N1CCN(CC1)[S](C2=NN=N[NH]2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | A7883078AA076929_003443B7409DC5E6_6028_UN | 26 | 6.962472 |
C(N1CCN(CC1)[S](C2=N[NH]C=C2)(=O)=O)C3=CSC(=N3)C4=CC=CC=C4 | B5C5EAAE2608B894_A5E98F773A01224C_6028_UN | 26 | 7.097876 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=C(C=C3)Cl)[NH]4)(=O)=O | 9EEF0A3CA02E8147_2213589A81F2ECE0_6028_UN | 26 | 6.933169 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(OC)C=C3)(=O)=O | B8BC13FE680CA72E_5602FC807792D2FB_6028_UN | 24 | 6.52211 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(F)C=C3F)F)(=O)=O | 7959A8D77EE0BF08_615D3AF9CB38FE2C_6028_UN | 25 | 6.840614 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C(C)=O)C=C3)(=O)=O | 608515A0C6F9435F_5BE2F0D11B34F406_6028_UN | 25 | 6.952292 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C(OC)=O)C=C3)(=O)=O | 5A58A9530EC5254C_CDB856D38CB1621A_6028_UN | 26 | 6.837564 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(N=CC(=C3)Cl)[NH]4)(=O)=O | 25812625AF423668_2BD5BD5C7FE76093_6028_UN | 26 | 6.896873 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(N=CC(=C3)Br)[NH]4)(=O)=O | D71AC094B4B0A0D2_08A469AAA3A26D07_6028_UN | 26 | 6.896873 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC4=C(C=C3)C=CC=C4)(=O)=O | AD80E0B038C7660B_454F81267E25C0FC_6028_UN | 26 | 6.680395 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CS3)(=O)=O | C5BAD6967676E399_A65023FB0EB0472F_6028_UN | 21 | 6.274775 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C)[N]3C)(=O)=O | 6A5177A3BD1E3802_8FC7C58C527053CA_6028_UN | 23 | 6.83737 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(O3)C4=CC=CS4)(=O)=O | 9605D7EBDCE91F89_A085506934995B88_6028_UN | 26 | 7.047007 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3C=CSC3=NC=N4)(=O)=O | 4076245AF9BB791B_CC7AC294D73BBFD3_6028_UN | 25 | 6.869758 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C)O3)(=O)=O | F80800BFF3ECD5F1_D4DED398E92F6EAB_6028_UN | 22 | 6.697176 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3CCOC)(=O)=O | AF37C79EEF4494DA_243801F40236D090_6028_UN | 25 | 6.843028 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC4=C(C=C3)OCCO4)(=O)=O | 64B98FE6869CF87E_819C80882D1955F7_6028_UN | 26 | 6.88111 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=CC=C3)Br)(=O)=O | A5B8FA01ED76B84F_B307E99341EC7A2B_6028_UN | 23 | 6.321525 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(F)C=CC=C3)(=O)=O | EF3DF96657F993D7_7825BF0A97E0695A_6028_UN | 23 | 6.318868 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3C(C)C)(=O)=O | 43F0F65EEA9F7694_1B9BB21634F92559_6028_UN | 24 | 7.108289 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3CCCOC)(=O)=O | 9CA10AF944E4758A_C109F928326B3CEB_6028_UN | 26 | 6.929685 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3CC=C)(=O)=O | F8901C8655A341C8_59C1C5DBC2CF7040_6028_UN | 24 | 6.859216 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C(C)C)[NH]3)(=O)=O | 5A2DF98AC5E3E04C_CFE7F3C2100A355E_6028_UN | 24 | 7.185939 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(F)C=C3)(=O)=O | 6E1861BA9ED88C8F_4A7C917401AA429A_6028_UN | 23 | 6.450376 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=N[N]3C=CC=NC3=N4)(=O)=O | 4ECD3C61A8365C3C_6D849C8353E8AC30_6028_UN | 25 | 6.871961 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=N[NH]C(=N3)C4CC4)(=O)=O | E0C6AE2A7FF308A7_5F761A1265A7539F_6028_UN | 24 | 7.203786 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C[N]3C(C)C)(=O)=O | 3FF1805FCCEF1B0A_49C2864008E28E75_6028_UN | 24 | 6.78556 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([NH]3)C4=CC=CS4)(=O)=O | 8B730A82563D7B91_2C570397AD26D8A3_6028_UN | 26 | 7.148854 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3C4CC4)(=O)=O | F9D4085EE12A92F6_029417BA0B42F502_6028_UN | 24 | 7.047844 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C)[N]3C4CC4)(=O)=O | 39EA24843ED01304_79917FF5C1ABE76A_6028_UN | 25 | 7.241372 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C(C)C)C=C3)(=O)=O | 295AA0F8C614F008_CEC7BF67E29C71C1_6028_UN | 25 | 6.92202 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C4C(=CC=C3)C=CC=N4)(=O)=O | 8F368D6C1ACD87B0_E651F9F8AB9B8769_6028_UN | 26 | 6.845353 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=CS3)(=O)=O | E41211CDBC56E58B_3241DF647F46094E_6028_UN | 21 | 6.226152 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C(=C(C)N=N3)C)C#N)(=O)=O | 362F182E0DAB6D7A_CCE0DC6BD04E068C_6028_UN | 26 | 7.267631 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(OC)C=C3)OC)(=O)=O | 059103A5DA4D9591_1656B8B0EA689015_6028_UN | 26 | 6.689168 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C(O3)C)C)(=O)=O | 7C89454DA8225081_CE3FAC3D76AAB2B8_6028_UN | 23 | 6.863312 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3CC)(=O)=O | 04AEAFBA52315215_7BAB5FDADA5E8F59_6028_UN | 23 | 6.77843 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3C=CC=CC3=NN=C4)(=O)=O | 0C7FF6BC2988CABB_58239DC562E23759_6028_UN | 26 | 6.858541 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C)[N]3CC=C)(=O)=O | 4F6DF2262EE8C89D_0DE84C38FE266D8F_6028_UN | 25 | 6.990753 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC4=C(C=C3)CCC4)(=O)=O | B467855BDCA9CDB0_78C4560DB7A5434A_6028_UN | 25 | 6.928416 |
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