Dataset Viewer (First 5GB)
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=CC(=C1)C)Cl)(=O)=O)CC2 | B2902C10E2B696D6_A850F5E7244D686B_6028_UN | 23 | 6.70097 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=CC(=C1)F)S2)(=O)=O)CC3 | 32F14790967F9303_7AE350B86745C1DD_6028_UN | 25 | 6.565643 |
COCC(=O)N2CCC(N[S](C1=C(C=NC=C1)Cl)(=O)=O)CC2 | 1085A4AEAA0D7431_440261EDB51C10DD_6028_UN | 22 | 6.569283 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=C(F)C=C1)S2)(=O)=O)CC3 | BBAE429A28C4483E_DD286D847FF664DD_6028_UN | 25 | 6.557514 |
COCC(=O)N2CCC(N[S](C1=C(C=C(C)C=C1)C)(=O)=O)CC2 | 69E7718B88FDABED_1FE7E78040195227_6028_UN | 23 | 6.65915 |
COCC(=O)N3CCC(N[S](C1=CC=CC2=C1[N](C)C=C2)(=O)=O)CC3 | BEA42B99CCF9596B_9C2E3EBC1C235D23_6028_UN | 25 | 6.534246 |
COCC(=O)N2CCC(N[S](C1=CC(=C(C)C=C1)C)(=O)=O)CC2 | 79FB3186C3975F02_E559493142B7A6F0_6028_UN | 23 | 6.702024 |
COCC(=O)N2CCC(N[S](C1=NC(=C(C(=C1C#N)C)C)C)(=O)=O)CC2 | 852AC942BEEAB66E_D73A85817EF52FA4_6028_UN | 26 | 7.226285 |
COCC(=O)N2CCC(N[S](C1=NC=CC=N1)(=O)=O)CC2 | 72A319755CE3A377_06D71780E4FCE518_6028_UN | 21 | 5.93879 |
COCC(=O)N3CCC(N[S](C1=NC=NC2=C1N=C[N]2C)(=O)=O)CC3 | 5303B088D3DF9801_4778FAB03AD135DD_6028_UN | 25 | 6.325454 |
COCC(=O)N2CCC(N[S](C1=CC=CC=C1)(=O)=O)CC2 | FA08AF445ADAF8E8_86C29F59623FDFF5_6028_UN | 21 | 6.065592 |
COCC(=O)N2CCC(N[S](C1=[N](=O)C=CC=C1)(=O)=O)CC2 | 12E5BB02859C700B_1AC5251781AF7ACF_6028_UN | 22 | 6.278218 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=CC(=C1)C)S2)(=O)=O)CC3 | 9AAC1753D5617B0C_2D9B70730E186082_6028_UN | 25 | 6.451674 |
COCC(=O)N2CCC(N[S](C1=C(C)C=CC(=C1)C(C)(C)C)(=O)=O)CC2 | 0B7D8EF032D32B96_D5D8EE81241F525A_6028_UN | 26 | 7.101063 |
COCC(=O)N2CCC(N[S](C1=CC=CC(=C1)[S](C)(=O)=O)(=O)=O)CC2 | E139C9D75F9F8E94_AC14A2DAF8E6987A_6028_UN | 25 | 6.838142 |
COCC(=O)N2CCC(N[S](C1=C(C=CC=C1)Cl)(=O)=O)CC2 | 131CB975A165C305_DF4EB591F0353D3F_6028_UN | 22 | 6.463249 |
COCC(=O)N2CCC(N[S](C1=CC=C(CC)S1)(=O)=O)CC2 | D33611708278F9F0_8AAB0D96373B2A3C_6028_UN | 22 | 6.276908 |
COCC(=O)N2CCC(N[S](C1=CC(=C(OC)C=C1)Br)(=O)=O)CC2 | 4204526204A6C9D9_9DE90B955A604175_6028_UN | 24 | 6.632741 |
COCC(=O)N2CCC(N[S](C1=C(C=C(F)C=C1)F)(=O)=O)CC2 | F8906260F1A455A8_A97A2EEFB71535A4_6028_UN | 23 | 6.823659 |
COCC(=O)N2CCC(N[S](C1=CC=CC(=C1)C(F)(F)F)(=O)=O)CC2 | C11C931EEE1A8F16_3A4B48A49855C4BA_6028_UN | 25 | 6.888765 |
COCC(=O)N2CCC(N[S](C1=C(C=CC=C1)Br)(=O)=O)CC2 | 49682FB59E6D7147_7559578B4AA6D708_6028_UN | 22 | 6.46325 |
COCC(=O)N2CCC(N[S](C1=CC(=C(F)C=C1)Cl)(=O)=O)CC2 | AC022D9D75EF777E_68B9A925B164B069_6028_UN | 23 | 6.808856 |
COCC(=O)N2CCC(N[S](C1=CC(=C(F)C=C1)F)(=O)=O)CC2 | 88E9F6BF85F3A735_ED3EF12FAA8DB8EF_6028_UN | 23 | 6.808855 |
COCC(=O)N2CCC(N[S](C1=CC(=C(C=C1)Cl)Br)(=O)=O)CC2 | AA0A5FEC4D5C95AF_F5A54BD60855AF4C_6028_UN | 23 | 6.763825 |
COCC(=O)N2CCC(N[S](C1=CC(=NC=N1)C(F)(F)F)(=O)=O)CC2 | 7B93B9904A89057A_708EB97EC71D22B9_6028_UN | 25 | 6.879944 |
COCC(=O)N2CCC(N[S](C1=CC(=CC=C1)I)(=O)=O)CC2 | 817F615841E57BDA_D2195C5EDD92F8B0_6028_UN | 22 | 6.406096 |
COCC(=O)N2CCC(N[S](C1=C(C=C(F)C=C1)Br)(=O)=O)CC2 | 5797120289BDA4DB_86B2D4F72E34E74C_6028_UN | 23 | 6.82366 |
COCC(=O)N2CCC(N[S](C1=C(F)C=CC=C1Cl)(=O)=O)CC2 | 862840FD201AE41B_21BF61D5B54C6C4B_6028_UN | 23 | 6.798544 |
COCC(=O)N2CCC(N[S](C1=C(C)C=CC(=C1)F)(=O)=O)CC2 | 840F9C80872393AB_3CA1B4B052A97F51_6028_UN | 23 | 6.761957 |
COCC(=O)N2CCC(N[S](C1=C(OC)C=CC=C1Br)(=O)=O)CC2 | 4BCB41341DF96E4F_AC268A5E738468D1_6028_UN | 24 | 6.575851 |
COCC(=O)N2CCC(N[S](C1=NC=CC(=N1)C(C)(C)C)(=O)=O)CC2 | F8D3F8F05395199B_3FAFDF44E982E9B2_6028_UN | 25 | 6.718531 |
COCC(=O)N2CCC(N[S](C1=C(C(=CC=C1)C#N)Cl)(=O)=O)CC2 | 66FE5D6ADD1262DB_E433B5D97EE59CC6_6028_UN | 24 | 6.956889 |
COCC(=O)N2CCC(N[S](C1=CC=CC(=C1)CC)(=O)=O)CC2 | 25A9C2F148582371_6E8F52E4419CE058_6028_UN | 23 | 6.383582 |
COCC(=O)N2CCC(N[S](C1=CC=C(C(OCC)=O)C=C1)(=O)=O)CC2 | 7AD490E47446DD79_69259D8097A958AF_6028_UN | 26 | 6.563964 |
COCC(=O)N2CCC(N[S](C1=C(F)C=C(C=C1)Cl)(=O)=O)CC2 | 1D0E4FCA76A36613_66D9EEE428F0C3B3_6028_UN | 23 | 6.804398 |
COCC(=O)N2CCC(N[S](C1=C(C)C=CC(=C1)Br)(=O)=O)CC2 | C0A68652865A61F4_E9E7378C22624073_6028_UN | 23 | 6.761957 |
COCC(=O)N2CCC(N[S](C1=C(C=CC(=C1)Cl)Br)(=O)=O)CC2 | 6ADE35282790ED2E_F97E376CFFA7D967_6028_UN | 23 | 6.733132 |
COCC(=O)N2CCC(N[S](C1=CC(=CC(=C1)Cl)Br)(=O)=O)CC2 | 6013F9A4A3DDBDDE_9B1F9061C5DD8FE2_6028_UN | 23 | 6.735826 |
COCC(=O)N2CCC(N[S](C1=CSC=N1)(=O)=O)CC2 | 2E342EB3AFBE4D34_55A5CE75650E073C_6028_UN | 20 | 6.016654 |
COCC(=O)N3CCC(N[S](C1=NN=C2[NH]C=N[N]12)(=O)=O)CC3 | B3E9765BB53A81A8_59549B5AE7496C6D_6028_UN | 23 | 6.063399 |
COCC(=O)N2CCC(N[S](C1=CC=CC(=C1F)C#N)(=O)=O)CC2 | B7CB21159A7E1CC5_133206A606D0D9B1_6028_UN | 24 | 6.99231 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=C(C=N1)Cl)O2)(=O)=O)CC3 | 12F79EB7B73AA40A_F339A4A0D62A54C3_6028_UN | 25 | 6.624672 |
COCC(=O)N2CCC(N[S](C1=CC(=CS1)C)(=O)=O)CC2 | A2CE4AC4D6B16DF2_D57DF38310A9E586_6028_UN | 21 | 6.356231 |
COCC(=O)N2CCC(N[S](C1=NN=C(C(OC)OC)[N]1C)(=O)=O)CC2 | F88FFE03AA5E4EF1_DEBB8E7BE5B39919_6028_UN | 26 | 6.27186 |
COCC(=O)N2CCC(N[S](C1=NC(=C[NH]1)C)(=O)=O)CC2 | 3D6F38A7775A68D0_A8A1C9B294129429_6028_UN | 21 | 6.41312 |
COCC(=O)N2CCC(N[S](C1=NN=C([N]1C)C(C)(C)C)(=O)=O)CC2 | D3CC2783F46DB59F_B8CD0FF33706F4A0_6028_UN | 25 | 6.363551 |
COCC(=O)N3CCC(N[S](C1=NC2=C([N]1C)C=CN=C2)(=O)=O)CC3 | 4A278968F641312B_CE5CB1EF19194BAF_6028_UN | 25 | 6.633082 |
COCC(=O)N2CCC(N[S](C1=NC(=CO1)C(C)(C)C)(=O)=O)CC2 | 0174D013E19432DE_1093E281AA8628EF_6028_UN | 24 | 6.542944 |
COCC(=O)N2CCC(N[S](C1=NN=C([N]1C)C(F)(F)F)(=O)=O)CC2 | 6EF953FDA99A7CC5_0042DFE5558980C1_6028_UN | 25 | 6.730773 |
COCC(=O)N2CCC(N[S](C1=CC=C(C=C1)I)(=O)=O)CC2 | D377EBC0E1A907CA_1A7AAF64BAF6835B_6028_UN | 22 | 6.399081 |
COCC(=O)N2CCC(N[S](C1=CC(=CN=C1)Br)(=O)=O)CC2 | 76FDD8225B50CEB6_2D1C4096F85867DC_6028_UN | 22 | 6.457911 |
COCC(=O)N3CCC(N[S](C1=NN=N[N]1C2CCOC2)(=O)=O)CC3 | 9B6BF87661758B9C_60E3FF0BF18A94F1_6028_UN | 25 | 6.280823 |
COCC(=O)N2CCC(N[S](C1=CC(=NC=C1)C)(=O)=O)CC2 | 1F35EE07B791359B_A2AD5106BEDA07F4_6028_UN | 22 | 6.339789 |
COCC(=O)N3CCC(N[S](C1=NC(=C[NH]1)C2CCOCC2)(=O)=O)CC3 | C48791E264A172A0_5EF9C9D20BC33E63_6028_UN | 26 | 6.751934 |
COCC(=O)N2CCC(N[S](C1=C(C)C=C(C=C1)Br)(=O)=O)CC2 | E43372E7E5B8BC65_00CD167714B64C1D_6028_UN | 23 | 6.740989 |
COCC(=O)N2CCC(N[S](C1=NC=C(C(F)(F)F)C=C1)(=O)=O)CC2 | 00992D88B453F8B4_14300C46B1498B66_6028_UN | 25 | 6.856277 |
COCC(=O)N2CCC(N[S](C1=C(C=C(C=C1)C#N)Cl)(=O)=O)CC2 | 62AE9305620ECCA3_3744BE08204345DD_6028_UN | 24 | 6.92447 |
COCC(=O)N3CCC(N[S](C1=NN=C(O1)C2CC2)(=O)=O)CC3 | 7EEAF55474F4EADB_E79B3338AB9F5BAD_6028_UN | 23 | 6.305761 |
COCC(=O)N2CCC(N[S](C1=NN=C[NH]1)(=O)=O)CC2 | 4151670DEB2D795B_E75127CCE8819924_6028_UN | 20 | 5.982101 |
COCC(=O)N3CCC(N[S](C2=CC1=C(N(C)C(=O)C1)C=C2)(=O)=O)CC3 | BF609C85DF4788A3_FB49701143818BC8_6028_UN | 26 | 6.426705 |
COCC(=O)N2CCC(N[S](C1=NN=C(C(OCC)=O)O1)(=O)=O)CC2 | 041DE54A718BF12D_D3B07E9618FF11D0_6028_UN | 25 | 6.207241 |
COCC(=O)N2CCC(N[S](C1=C(C(=C(C)C(=C1C)C)C)C)(=O)=O)CC2 | C3B39CFCAB3FC740_EB2B4E1D1637E41E_6028_UN | 26 | 7.072478 |
COCC(=O)N3CCC(N[S](C1=NN=N[N]1C2CCOCC2)(=O)=O)CC3 | 34FF16F5F5F1368A_90442DB68078231A_6028_UN | 26 | 6.471969 |
COCC(=O)N2CCC(N[S](C1=CC(=C(C(=C1)Br)Br)Br)(=O)=O)CC2 | F2658E98DDD45985_85BFC9D413475BCE_6028_UN | 24 | 7.052838 |
COCC(=O)N3CCC(N[S](C1=NN=C([N]1CC)C2CC2)(=O)=O)CC3 | 4F39997D7258DE4C_502486F470D15C00_6028_UN | 25 | 6.377966 |
COCC(=O)N3CCC(N[S](C1=NC(=NO1)C2=CN=CC=C2)(=O)=O)CC3 | 00879842C18EE012_201CBA1D791B9698_6028_UN | 26 | 6.586068 |
COCC(=O)N3CCC(N[S](C1=NN=C[N]1C2=CC=CC=C2)(=O)=O)CC3 | ADD4B72046941D40_50A57FBE7E02D267_6028_UN | 26 | 6.711792 |
COCC(=O)N3CCC(N[S](C1=NN=C2C=C(C)N=C([N]12)C)(=O)=O)CC3 | DC60FC4DA63211FB_4EC93B83CD7E14EA_6028_UN | 26 | 6.909897 |
COCC(=O)N2CCC(N[S](C1=CC(=C(OC)C=C1C)OC)(=O)=O)CC2 | 04ED81E95671937F_D6D16CD16D678D50_6028_UN | 26 | 6.590559 |
COCC(=O)N3CCC(N[S](C1=NN=N[N]1C2CCCC2)(=O)=O)CC3 | CEEB9C1C318B19CC_0F4B60018CC05847_6028_UN | 25 | 6.2593 |
COCC(=O)N3CCC(N[S](C1=NC(=C([N]1C2CC2)C)C)(=O)=O)CC3 | F1A21BD5B68D91FE_6553BA6115A50255_6028_UN | 25 | 6.735522 |
COCC(=O)N3CCC(N[S](C2=NC1=C(C=CC(=C1)Cl)O2)(=O)=O)CC3 | CCA558962E0FC02D_11C15F361115868E_6028_UN | 25 | 6.477881 |
COCC(=O)N2CCC(N[S](C1=NN=C(CCC)[NH]1)(=O)=O)CC2 | D34E1FFEC55436B6_5ACA7E6A3F6397C2_6028_UN | 23 | 6.295262 |
COCC(=O)N2CCC(N[S](C1=NN=N[N]1CC(F)(F)F)(=O)=O)CC2 | F167DC59542D6A05_DF76E1B383137383_6028_UN | 25 | 6.82617 |
COCC(=O)N3CCC(N[S](C2=C1C=CC=CC1=CC=N2)(=O)=O)CC3 | 5C45E496EA1DDAA8_A65811639201ACCF_6028_UN | 25 | 6.378972 |
COCC(=O)N2CCC(N[S](C1=NN=C[N]1C)(=O)=O)CC2 | 96C26EC4C4C992D8_ACBC9117A611273C_6028_UN | 21 | 6.253754 |
COCC(=O)N3CCC(N[S](C2=NC1=NC=CC(=C1[NH]2)C)(=O)=O)CC3 | 354B003311C0E8B4_D9057B37937AF189_6028_UN | 25 | 6.389767 |
COCC(=O)N2CCC(N[S](C1=CC=CC(=C1Cl)C)(=O)=O)CC2 | 4AE18048028E65DF_AABDD7750500B8AC_6028_UN | 23 | 6.808855 |
COCC(=O)N2CCC(N[S](C1=NC=CC=C1)(=O)=O)CC2 | 23A342A46D2C908F_90281D0C1F0386A3_6028_UN | 21 | 5.995355 |
COCC(=O)N2CCC(N[S](C1=CN=C(C)C=C1)(=O)=O)CC2 | 0955F94737558C78_D8F5D61E286BC099_6028_UN | 22 | 6.508272 |
COCC(=O)N2CCC(N[S](C1=NC(=CS1)C(C)C)(=O)=O)CC2 | 5FBCD722A42AE869_3369966AE0382C99_6028_UN | 23 | 6.581397 |
COCC(=O)N2CCC(N[S](C1=NN=C(CC)S1)(=O)=O)CC2 | 2D468FCA4F68772D_E05687253F040D4F_6028_UN | 22 | 6.099875 |
COCC(=O)N2CCC(N[S](C1=NN=C[N]1CCC)(=O)=O)CC2 | B9E96F641A9A8D1F_C1DAB48365BD090C_6028_UN | 23 | 6.135612 |
COCC(=O)N2CCC(N[S](C1=NN=C(COC)S1)(=O)=O)CC2 | 0DAB1FC5B8F40A06_2FC31348A1428D73_6028_UN | 23 | 6.264659 |
COCC(=O)N2CCC(N[S](C1=CC(=C(C=C1)C#N)Cl)(=O)=O)CC2 | 03C68EAF53C07E7E_BF51413C7BD6AC0F_6028_UN | 24 | 7.034066 |
COCC(=O)N3CCC(N[S](C2=NC1=C(N=C(OC)C=C1)S2)(=O)=O)CC3 | 129463822B396F48_7516882D9F52EF7A_6028_UN | 26 | 6.487504 |
COCC(=O)N3CCC(N[S](C2=NC1=C(F)C=C(C=C1S2)Br)(=O)=O)CC3 | AB5ED21EBFC10C1D_525C23D54B79451E_6028_UN | 26 | 7.07325 |
COCC(=O)N3CCC(N[S](C2=NC1=CC(=C(C=C1S2)Br)F)(=O)=O)CC3 | 744A1F69B1E6F44B_B1F7687A6F0C6629_6028_UN | 26 | 6.927503 |
COCC(=O)N2CCC(N[S](C1=C(F)C=NC=C1)(=O)=O)CC2 | 4214069DE0F35CD0_AA33135CE80C9954_6028_UN | 22 | 6.57141 |
COCC(=O)N2CCC(N[S](C1=CSC=C1)(=O)=O)CC2 | DEAF12622C175F89_DF77C45F3FC05154_6028_UN | 20 | 6.058593 |
COCC(=O)N2CCC(N[S](C1=NN=C(CCC)[N]1C)(=O)=O)CC2 | 8B2BDF820AE610F0_94D5A49F4E5D9DB6_6028_UN | 24 | 6.308286 |
COCC(=O)N2CCC(N[S](C1=C[N](N=C1C(OC)=O)C)(=O)=O)CC2 | 315CD4A7F74FEA85_1753363C41F95504_6028_UN | 25 | 6.466659 |
COCC(=O)N2CCC(N[S](C1=NN=N[NH]1)(=O)=O)CC2 | D1E72402D5DD3ED7_4143F7A9704F1117_6028_UN | 20 | 5.669199 |
COCC(=O)N2CCC(N[S](C1=NC=C(F)C=C1)(=O)=O)CC2 | 1603497FD3285404_D7EE17CEDE4AD586_6028_UN | 22 | 6.466845 |
COCC(=O)N2CCC(N[S](C1=CC(=C(C(=C1)F)F)F)(=O)=O)CC2 | 48B92A2A4FBBD4ED_44A742FB57858179_6028_UN | 24 | 7.052837 |
COCC(=O)N2CCC(N[S](C1=C(OC)C=C(C(=C1)F)F)(=O)=O)CC2 | 9D0D768868F0DBF5_603EBCABCFDC0AF9_6028_UN | 25 | 6.98811 |
COCC(=O)N2CCC(N[S](C1=C(OC)C=CC=C1Cl)(=O)=O)CC2 | 67666797D32E0FE6_AE7D88C2FD9A9D23_6028_UN | 24 | 6.575851 |
COCC(=O)N2CCC(N[S](C1=C(C(=NC=C1)Cl)Cl)(=O)=O)CC2 | 04FBD436239F724E_1A1F600AE0AD8FB2_6028_UN | 23 | 6.858769 |
COCC(=O)N2CCC(N[S](C1=NC(=C(C)N=N1)C)(=O)=O)CC2 | 96E6DB165D323CCE_47A0C96DA96BC97E_6028_UN | 23 | 6.690517 |
COCC(=O)N2CCC(N[S](C1=CN=N[N]1C)(=O)=O)CC2 | 32E28CE413D34C24_8EF6A2D0A374B8BB_6028_UN | 21 | 6.356259 |
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