Dataset Viewer (First 5GB)
product_smiles
stringlengths 36
108
| product_name
stringlengths 41
41
| heavy_atoms
int64 27
30
| score
float64 3.58
8.26
|
|---|---|---|---|
C1(=CSC=C1C(F)F)NC2=C(C=CC(=C2)OCC3=CC=CC=C3)[N]4C=CC=C4 | D82F0D6E5069B846_20DD96880589A0D4_7022_UN | 28 | 6.577939 |
C1(=CSC=C1C(F)F)NC2=NC=NC3=C2N=C[N]3CC4=C(C=CC(=C4)C)C | DE4C3961F85E58AF_53EB3186366B6638_7022_UN | 27 | 6.500994 |
C1(=CSC=C1C(F)F)NC2=C(C=CC(=C2)Cl)OC3=C(C=CC=C3)OC(F)(F)F | A0C9F1E5D4895C07_86F18C587F9858F1_7022_UN | 28 | 6.93891 |
C1(=CSC=C1C(F)F)N[C@H](CN2C(C3=C(C2=O)C=CC=C3)=O)CC4=CC(=CC=C4)F | C15FA2D605C1D9B6_BF6D5626EC6986B7_7022_UN | 30 | 7.117068 |
C1(=CSC=C1C(F)F)NCCC2CCCCN2[S](=O)(=O)C3=CC=C(C=C3)Cl | F4392A9A8A722A7D_6E2E165E260C19C8_7022_UN | 27 | 6.794232 |
C1(=CSC=C1C(F)F)NCC(=O)OCC2C4=C(C3=C2C=CC=C3)C=CC=C4 | 5D9F0220DFFE56FB_E27E69585CF8127F_7022_UN | 27 | 6.58037 |
C1(=CSC=C1C(F)F)OC3=C2C=CC=C(C2=NC=C3[N](=O)=O)OC(F)(F)F | 3F38DF70CF18365F_13CDF6A7157BB727_7022_UN | 27 | 6.914067 |
C1(=CSC=C1C(F)F)NC3=CN=C2C=CC=CC2=C3N4CCN(CC)CC4 | 9D9B26E1CD21215B_ED02EA873FE941EC_7022_UN | 27 | 6.785955 |
C1(=CSC=C1C(F)F)NC2=CC(=C(C(=C2)B3OC(C)(C)C(C)(C)O3)C)C(OC)=O | 8D0A4A85662BBDF8_297E7E4771A23C76_7022_UN | 29 | 6.776411 |
C1(=CSC=C1C(F)F)NC2=NC(=C[N]2N=CC3=CC=CC=C3)C4=CC=CS4 | 0CB409C48018F6D6_82168FDA35E467B2_7022_UN | 27 | 6.889365 |
C1(=CSC=C1C(F)F)NC3=C(OC2=C(C(C)(C)C)C=CC=C2)N=CC(=C3)Cl | CED9B92A75467AFB_E9D0C909BFEAB507_7022_UN | 27 | 7.211837 |
C1(=CSC=C1C(F)F)NCCC3=CC=C([S](N2C(C)CCCC2)(=O)=O)C=C3 | 9EADBD7EF6BA76BB_C28420464CA197F7_7022_UN | 27 | 6.910748 |
C1(=CSC=C1C(F)F)OC2=CC=CN3C(C(=C(C)N=C23)CC4=CC=CC=C4)=O | 22AD1C4AAA97008A_599BD76F6A660856_7022_UN | 28 | 7.047266 |
C1(=CSC=C1C(F)F)N(N=C(C(OCC)=O)C(=O)CCl)C2=C(C=CC=C2)OC | 1ECA7E4D38CC3B9E_209C6EE469845B49_7022_UN | 28 | 6.618401 |
C1(=CSC=C1C(F)F)NC(C2=CC(=C(C=C2)F)C)CCOC3=CC=CC=C3 | 234C6024CF5607D8_4BEA67FC4E9EFA98_7022_UN | 27 | 6.699902 |
C1(=CSC=C1C(F)F)NC2=NC=NC3=C2N=C[N]3CC4=CC(=CC(=C4)C)C | ECA658BC366EC4C9_C8CB8EFA299A68D0_7022_UN | 27 | 6.528777 |
C1(=CSC=C1C(F)F)NC2=NC=NC3=C2N=C[N]3CC4=NC(=CC(=N4)C)Cl | 413178D37551B6AC_1E164B97E940CB25_7022_UN | 27 | 6.965191 |
C1(=CSC=C1C(F)F)NC3=CC=C(CN(C)CCOC2=CC=CC=C2)C=C3 | 3555EDC6A156DD6C_4D782FD5224CA4FF_7022_UN | 27 | 6.336536 |
C1(=CSC=C1C(F)F)NCC(C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3 | 12FC28A1A42699A2_AF148D31FAAC18B4_7022_UN | 27 | 6.271198 |
C1(=CSC=C1C(F)F)NC2=C(C)C=C(C(=C2)Cl)C(C#N)C3=CC=C(C=C3)Cl | D9E5B7EE329545BE_7793A1AC5BA31255_7022_UN | 27 | 7.186599 |
C1(=CSC=C1C(F)F)OC(C)(C)C2=CC(=C(C=C2)B3OC(C)(C)C(C)(C)O3)F | 5E3C39B749F56E3A_FB28ADF320F4778C_7022_UN | 28 | 6.770748 |
C1(=CSC=C1C(F)F)N([S](C2=CC=C(OC)C=C2)(=O)=O)CC3=CC=CC=C3 | 8C4132025F1323C3_F3FE1DB8FA4B1F66_7022_UN | 27 | 6.432553 |
C1(=CSC=C1C(F)F)N(C2=CC=C(OC)C=C2)[S](=O)(=O)C3=CC=C(C=C3)F | C66D8437AB7ED35D_19ADF81A0FD78266_7022_UN | 27 | 6.604033 |
C1(=CSC=C1C(F)F)NC2=CC=C(C=C2)[S](=O)(=O)C3=CC=C(C=C3)[N](=O)=O | 78BF656C13647A6C_71B922F0F501D8FE_7022_UN | 27 | 6.816613 |
C1(=CSC=C1C(F)F)NC2=CC(=CC=C2)CN4C=NC3=C(C=CC=C3)C4=O | EA24F9B79D3C510A_22639BB69C22D1CB_7022_UN | 27 | 6.775884 |
C1(=CSC=C1C(F)F)NCC2=CC=C(C=C2)OC3=C4C(=CC=C3)C=CC=C4 | BE8F98C38315CE30_78CD1564F644AF0A_7022_UN | 27 | 6.774995 |
C1(=CSC=C1C(F)F)NCCN3C(C(=CC2=CC(=C(OC)C=C2)OC)SC3=O)=O | 3243A4C1E1585601_8DFE503023C094F6_7022_UN | 29 | 6.659168 |
C1(=CSC=C1C(F)F)NC2=CC(=CC=C2)CN4C(=O)C3=C(C=CC=C3)C4=O | A432AC3B285DABDB_859F554B77E0FD94_7022_UN | 27 | 7.037301 |
C1(=CSC=C1C(F)F)NC2=CC(=NO2)C3=CC(=CC=C3)OCC4=CC=CC=C4 | D37A81ED406D1726_8A536A5CD839BE70_7022_UN | 28 | 6.742705 |
C1(=CSC=C1C(F)F)OC4=CC=C(C2=NC3=C([N]2CC)C=C(C=C3)Cl)C=C4 | C5EF0FBEDB7B510B_AA585D36434A7D9B_7022_UN | 27 | 7.118371 |
C1(=CSC=C1C(F)F)OC2=C(C=C(C(=C2)F)Cl)C3=CC(=CC=C3)C(F)(F)F | A0FD3A22254A2D00_0025DA36C1DE570E_7022_UN | 27 | 6.851703 |
C1(=CSC=C1C(F)F)N[C@H]2CC(N(C(C)(C)C)[C@@H]2C3=CC(=C(C=C3)Cl)F)=O | 25DE734F84D83BEB_B570CBA34EFD0F82_7022_UN | 27 | 7.706599 |
C1(=CSC=C1C(F)F)N[C@@H]2CN(C[C@H]2C3=CC=N[N]3C)CC4=CC=CC=C4 | 55D66BE43F95AD0C_3197EA02AC109FD5_7022_UN | 27 | 7.350325 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)C(F)(F)F | D38A28D5B74BE86D_3B0D40D715F7F504_7022_UN | 27 | 6.77653 |
C1(=CSC=C1C(F)F)OCC2(N(CC(C(OC)=O)OC2)CC3=CC=CC=C3)C#N | F0BDCE15DEE7BDA1_66051B520D36F404_7022_UN | 29 | 6.890683 |
C1(=CSC=C1C(F)F)NCC23CC(C(OCC)=O)(C2)C(O3)C4=CC=CC=C4 | 24569D66E00B2543_F45E60E93B61F9BA_7022_UN | 27 | 6.529077 |
C1(=CSC=C1C(F)F)NC2=CC(=CC(=C2)C(F)(F)F)OC3CCN(C)CC3 | 27946FC88F7F93D6_E2C8F18660893653_7022_UN | 27 | 7.223206 |
C1(=CSC=C1C(F)F)OC2=C(C=CC=C2)C[P](=O)(C3=CC=CC=C3)C4=CC=CC=C4 | 7649A748D4FA4332_00852FEA03B07E38_7022_UN | 30 | 6.904752 |
C1(=CSC=C1C(F)F)OC2=C(OC)C=CC=C2C3=CC(=CC=C3)C(F)(F)F | 9E648DFC3624D25F_5AB02B2147178940_7022_UN | 27 | 6.782968 |
C1(=CSC=C1C(F)F)NC(C2=CC(=CC=C2)Cl)C3=C(C=CC=C3)C(F)(F)F | 07B5003BA13926C6_56990D29D7BBDD72_7022_UN | 27 | 6.834155 |
C1(=CSC=C1C(F)F)N[C@H]4[C@H](C2=CN=CC(=C2)C3=C(ON=C3C)C)OCC4 | 2A24E1D4987ABF14_2B1ECCF163E11093_7022_UN | 27 | 7.749631 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)OC(F)(F)F | E22DA3DE23EF0726_B93C191CBB68CB65_7022_UN | 28 | 6.847014 |
C1(=CSC=C1C(F)F)NC(C2=CC(=CC=C2)Cl)C3=CC(=CC=C3)OC(F)(F)F | 9E34916E99907290_E093697AB817DAE2_7022_UN | 28 | 6.839835 |
C1(=CSC=C1C(F)F)NC(C2=CC=CC=C2)C3=CC(=CC=C3)OC(F)(F)F | 907B064BC32AB152_7BBA07BD0762A122_7022_UN | 27 | 6.552326 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC(F)(F)F | 36375989FC4A60A9_BEE68AA77927585E_7022_UN | 28 | 6.830391 |
C1(=CSC=C1C(F)F)NC(C2=C(OC(C)C)C=CC=C2)C3=CC(=CC=C3)Cl | 77F9D03A5278AC67_80EA4CDDBC9953A9_7022_UN | 27 | 6.921603 |
C1(=CSC=C1C(F)F)NC(C2=C(OC(C)C)C=CC=C2)C3=CC=C(C=C3)Cl | 905A54EB774F1112_F9566609EFB2DF2A_7022_UN | 27 | 6.921913 |
C1(=CSC=C1C(F)F)OC2=C(C=CC(=C2)C(OC)=O)B3OC(C)(C)C(C)(C)O3 | CB2FDC9796E800C7_CF1A4E4FF88ECEA6_7022_UN | 28 | 6.967439 |
C1(=CSC=C1C(F)F)NC2=CC4=C(C=C2)[N](CCC3=CC=C(C=C3)Cl)C=N4 | 867A0ED459D6E880_C7391C3592EF4D65_7022_UN | 27 | 6.882689 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=C(C=CC=C3)OC(F)(F)F | 35D6A09B261B7A74_A42D52E640031A8F_7022_UN | 28 | 6.874274 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)OC(F)F | 1767B765A32DAFCF_392A8D9FE65D9A46_7022_UN | 27 | 6.951274 |
C1(=CSC=C1C(F)F)NC(C2=CC=CC=C2)C3=C(C=CC=C3)OC(F)(F)F | EC3A5C513C8B0792_FA0C10A1209E4338_7022_UN | 27 | 6.617015 |
C1(=CSC=C1C(F)F)NC(C2=CC(=CC=C2)Cl)C3=C(C=CC=C3)OC(F)(F)F | 7A3ECC4FC69B50D2_BEB66FBCD26618CE_7022_UN | 28 | 6.867397 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)C(F)(F)F)C3=CC(=CC=C3)Cl | 472489DD1C05C33D_66DD61294F8792D5_7022_UN | 27 | 6.769461 |
C1(=CSC=C1C(F)F)NC(C2=CC(=CC=C2)Cl)C3=CC(=CC=C3)C(F)(F)F | 22A8116A89210EC4_0AEE7935D912CCA8_7022_UN | 27 | 6.769328 |
C1(=CSC=C1C(F)F)NC(COC2=C(C=CC=C2)C(F)(F)F)C3=CC=CC=C3 | B9E49E82C24A0586_B6023A15B86CB206_7022_UN | 28 | 6.81868 |
C1(=CSC=C1C(F)F)NCCC2=CC(=C(C(=C2)OC)OCC(F)(F)F)OC | 61394C2CA1EBD7A4_CA1E7EBAEE6AA818_7022_UN | 27 | 6.640122 |
C1(=CSC=C1C(F)F)NC(C2=CC(=CC=C2)Cl)C3=CC(=CC=C3)OC(F)F | 50790C880005EC56_BDF04AE9A5DD1BD8_7022_UN | 27 | 6.943855 |
C1(=CSC=C1C(F)F)NC(C2=CC=CC=C2)C3=CC=C(C=C3)OC(F)(F)F | BBFFFF1E630A18FE_A35DC7AA58971B72_7022_UN | 27 | 6.543756 |
C1(=CSC=C1C(F)F)NCC3(C(OC)=O)CCN(CC2=CC=CC=C2)CC3 | 1062325DA5977E33_5007FB9FEA3DE103_7022_UN | 27 | 6.70449 |
C1(=CSC=C1C(F)F)OC2=C(C=C(CCC(OC)=O)C=C2C(C)(C)C)C(C)(C)C | 972E1E3D38E20456_F7CE2D2ECF8E1284_7022_UN | 29 | 7.05411 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=C(C=CC=C3)C(F)(F)F | 202C7D6C8718EDAC_B2DCFCD00D52B3ED_7022_UN | 27 | 6.840798 |
C1(=CSC=C1C(F)F)NC2=CC=C(C=C2)C4=NC3=C(C=CC=C3)[N]4C(F)F | 2B5ED8F0DACCB559_B59F23B8E6EDC6A1_7022_UN | 27 | 7.10718 |
C1(=CSC=C1C(F)F)NC2=CC=C(C=C2)CN4CCN(CC3=CC=CC=C3)CC4 | 27818E8F2450F83F_25E154823D2904F6_7022_UN | 29 | 6.586672 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC4=C(C=C3)C=CC=C4 | EEB3560B5636FEBE_89380988EFBB33B4_7022_UN | 27 | 6.902947 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=C(C=CC(=C3)C(F)(F)F)F | 6F287F794C6411CE_03E1C48F5A40C2DD_7022_UN | 28 | 7.076143 |
C1(=CSC=C1C(F)F)NC2=C(C(OCC)=O)N=C[N]2C3=CC=C(C=C3)OC | 2DC5537242A11702_EC3045EBB46C08C6_7022_UN | 27 | 6.984663 |
C1(=CSC=C1C(F)F)NC2=CC=C(C=C2)C3=N[N](N=N3)CC(=O)N4CCCC4 | 136A5F5E6E581289_B409C8F8E8A9F6F4_7022_UN | 28 | 7.260242 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)C4=CC=CC=C4 | 1F9A0BC86D627C25_2B8B72502B912B85_7022_UN | 29 | 6.870218 |
C1(=CSC=C1C(F)F)OC2=CC3=C(C=C2)C=C(Br)C(=C3)OCC4=CC=CC=C4 | F6F6AB61027BB462_F2F06959ECC9028A_7022_UN | 28 | 6.693913 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=C(C=C3)C(F)(F)F)Cl | 2F98F381EFD7634F_869F9045A0ECCE6D_7022_UN | 28 | 6.989277 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C(C)(C)C)C=C2)C3=CC=C(C=C3)Cl | A84BCA76163EAD64_E0915539C0421CC1_7022_UN | 27 | 6.852923 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=C4C(=CC=C3)C=CC=C4 | 8D57A99D9BE0946C_230A75DAAF0D4AE9_7022_UN | 27 | 6.91683 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=NC=C(C=C3)C(F)(F)F | F784F17BA4084A10_A130519BBE4F8572_7022_UN | 27 | 7.027585 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CN=C(C=C3)C(F)(F)F | CDE736E2E5FEA2BA_0BCA4B43B67E91BB_7022_UN | 27 | 7.229701 |
C1(=CSC=C1C(F)F)NC3=CC(=C(N2C[C@H](C)O[C@@H](C2)C)C=C3)C(F)(F)F | AB555F8394D65FE0_7C877A5A8B01813E_7022_UN | 27 | 7.548588 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=CC(=C3)F)C(F)(F)F | 3B4852A204A9658A_665A1B7C335812C1_7022_UN | 28 | 6.960035 |
C1(=CSC=C1C(F)F)NC(C2=CC(=CC=C2)C(F)(F)F)C3=CC(=CC=C3)C(F)(F)F | A33D633AF3CF7A49_2328E29074597A23_7022_UN | 30 | 6.985463 |
C1(=CSC=C1C(F)F)OCC2=CC(=C(C=C2)OCC3=CC(=CC=C3)C#N)OC | 8B4743DBAD41C1F3_69E9B1E4E114D835_7022_UN | 28 | 6.533094 |
C1(=CSC=C1C(F)F)NC3=C2N=C[N](C2=NC=N3)CC4=C(C=C(C=C4)Cl)Cl | D3C9121E625E231E_F05AF0477F393D88_7022_UN | 27 | 6.902859 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(OC)C=C2)C3C(C3)C4=CC=CC=C4 | 3579E52ADD342211_D43D4C8356C17100_7022_UN | 27 | 7.223424 |
C1(=CSC=C1C(F)F)NC2=C[N](CCOCC(F)(F)F)N=C2C3=NC=CC=C3 | 95A08604F8C2D503_871A07510848CCE2_7022_UN | 28 | 6.721226 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)C(F)(F)F)C3=CC(=CC=C3)C(F)(F)F | D131F5C94388F9A5_75BBA35FEA8059F7_7022_UN | 30 | 6.989967 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F | 656909438E8F1286_5F3859AC6968B7B3_7022_UN | 30 | 6.984277 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=C(C=C3)Cl)C(F)(F)F | F9499CA322BEA2AA_C24B45A1C4EB9606_7022_UN | 28 | 6.964293 |
C1(=CSC=C1C(F)F)NC(C2=CN=C(C=C2)C(F)(F)F)C3=CC(=CC=C3)Cl | 0A6897DCAB258E75_5B437ED96A589330_7022_UN | 27 | 7.222114 |
C1(=CSC=C1C(F)F)NC2=C(C(OCC)=O)N=N[N]2C3=CC=C(C=C3)OC | F3377388414A9370_CB87FE6DFB91F9B0_7022_UN | 27 | 7.110821 |
C1(=CSC=C1C(F)F)NC4=CC3=C(N2CC(CC)OCC2)N=CN=C3C=C4 | 9F2862E9F18EE80C_423003E72E65E7CC_7022_UN | 27 | 7.250046 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=C(C=C3)F)C(F)(F)F | E076CFD153BB1B1A_2B6515EF230E4A19_7022_UN | 28 | 6.964293 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CC(=C(C=C3)C(F)(F)F)F | C78AA9300B39F648_365F396D7B5B679E_7022_UN | 28 | 6.989279 |
C1(=CSC=C1C(F)F)NC2=NC(=C(S2)C3=C(C=NC=C3)F)C4=CN=CC=C4 | 3FF1B2CFC6ACC4AD_73565FA0E01436A9_7022_UN | 27 | 7.442636 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=CN=C(C=C3)OC(F)F | 073A353B9D7E4EBE_84D7E64B7D3E6FB7_7022_UN | 27 | 7.337849 |
C1(=CSC=C1C(F)F)NC(C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)C(F)(F)F)F | 515F8A1479390EDE_1F054D755F3F4529_7022_UN | 28 | 7.040096 |
C1(=CSC=C1C(F)F)NCC23CC(C(OCC)=O)(C2)C(O3)C4=C[N](N=C4)C | 77BF03E0255228B5_79A9E5BB1D9B94B0_7022_UN | 27 | 6.962272 |
C1(=CSC=C1C(F)F)NC(C2=CC=CC(=C2)C(C)(C)C)C3=CC=C(C=C3)Cl | DA300CB2E97CB8A3_329435B203C5795C_7022_UN | 27 | 6.923397 |
C1(=CSC=C1C(F)F)OC3(CCCN(CC2=CC=CC=C2)C3)C4=CC(=CC=C4)Cl | ED99CC5957E8F54A_41BE0D7F2D0995BD_7022_UN | 29 | 6.694048 |
C1(=CSC=C1C(F)F)OC2=C(C(OCC)=O)C=NC3=C2C=CC=C3OC(F)F | D8B43F7A33408651_312911A689363086_7022_UN | 28 | 7.232541 |
C1(=CSC=C1C(F)F)OC2=CC(=CC(=C2)B3OC(C)(C)C(C)(C)O3)C(C)(C)C | 74763EE64FACF564_9C63C70BC05BC82D_7022_UN | 28 | 7.046786 |
C1(=CSC=C1C(F)F)N[C@@H](CC(OC)=O)C2=CC=C(C=C2)C3=CC=CC=C3 | 076BF84EBA7B83A1_4DE59475F2B45C37_7022_UN | 27 | 6.683745 |
C1(=CSC=C1C(F)F)SC2=CC(=C(C=C2Cl)F)N3C(C=C(N(C)C3=O)C(F)(F)F)=O | BB97C6B7F93E4F70_687C26247FA44C3E_7022_UN | 30 | 7.567742 |
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