product_smiles
stringlengths 24
97
| product_name
stringlengths 41
41
| heavy_atoms
int64 20
30
| score
float64 3.89
8.2
|
|---|---|---|---|
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C[N]3CC)(=O)=O | E9D369951E98B493_0B7841B530BF1977_6028_UN | 23 | 6.467546 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C[NH]3)(=O)=O | 4D8D0C68766DBE9E_ECD13D4C0E88426E_6028_UN | 21 | 6.159093 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)C)(=O)=O | D167D60B379DE7FC_94286E367774B392_6028_UN | 23 | 6.369412 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3C)C4CC4)(=O)=O | 999B31F542A80AB2_B9B5DA78E4922909_6028_UN | 25 | 7.097867 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(C)C=C3)(=O)=O | 349E545DD17C75D1_0F6542E07B3E8379_6028_UN | 23 | 6.636361 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3CCN(C)C)(=O)=O | D94BBD3EADECC481_DBBB2C8805B39D98_6028_UN | 26 | 6.974583 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C=C3)Cl)Cl)(=O)=O | FE5C2EEC744B43D8_3FAD65AE04B20C95_6028_UN | 24 | 6.600154 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C[N]3CCC)(=O)=O | A41B6D8C063D82B8_C88BD8D39777DD6E_6028_UN | 24 | 6.577871 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C=C3)Cl)(=O)=O | 65401AA88AB5AA7C_E0380CD8BE63B188_6028_UN | 23 | 6.759859 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=NC(=N3)C(C)C)C)(=O)=O | 5CC5F966A54AB147_90382663C4646F32_6028_UN | 26 | 7.442098 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C(C)C)O3)(=O)=O | 350287006D97471F_B6C8816CACAD12AA_6028_UN | 24 | 7.114988 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)OC)(=O)=O | 8336B9F27562B098_B5C03FA9D8A4AB67_6028_UN | 24 | 6.435954 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3CCCCC)(=O)=O | 5D2B8B1AE1BC35DA_299BFB4CB990FFC9_6028_UN | 26 | 7.018313 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3C=CC=CC3=NN=N4)(=O)=O | 2E2D579C754E01EA_1EBA86504E0FE903_6028_UN | 26 | 6.817331 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=NC(=N3)C)C)(=O)=O | F74B9C60D2C37989_0F0720E5C46093C3_6028_UN | 24 | 7.14516 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(C=C3)Br)(=O)=O | 2F04FAA0F16B8881_C62D95B6E8BE4D97_6028_UN | 23 | 6.382566 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(S3)N4CCCC4)(=O)=O | C856B1AC0DFBE1CA_CD3218882D176C6B_6028_UN | 26 | 7.057693 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3CC=C)(=O)=O | FF6C0906F804228E_2C91FFAA29BFE8FA_6028_UN | 24 | 6.790837 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(OC(C)C)S3)(=O)=O | 85EC5B7D604904C2_724600C1FD8B139D_6028_UN | 25 | 7.078359 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(OCC)S3)(=O)=O | 505785935D64AE7A_8DE9E22C95EC8CCB_6028_UN | 24 | 6.882997 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(CC)[N]3C)(=O)=O | E9F7152071450C1B_25FAD229B4B98A29_6028_UN | 24 | 6.882168 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=NO3)C)(=O)=O | 73804C4FC593BAF4_3BE6DBD5760B1171_6028_UN | 22 | 6.474068 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C(C)C)[N]3C)(=O)=O | 6AC21C673BD5FDEE_000C9A858F65484A_6028_UN | 25 | 7.126433 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=NO3)C4=CC=CS4)(=O)=O | E150AA0F43B53E47_C81B787CD6794100_6028_UN | 26 | 6.853375 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3CC(F)(F)F)(=O)=O | 37200EB0A8399DB9_B139804C5B539B66_6028_UN | 26 | 7.039298 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C[N]3C(C)(C)C)(=O)=O | 111CBA4A96E58D69_6B4B8D2A9302372F_6028_UN | 25 | 6.909073 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3C(C)(C)C)(=O)=O | E12892373634B6E1_897563969E790C20_6028_UN | 25 | 7.210774 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C)C=C3)(=O)=O | 6F6363E1B958750D_87D637DDA1C60A26_6028_UN | 23 | 6.810103 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)C(C)=O)(=O)=O | 8333FBA8D0E9729A_EBBA156ED9937F3F_6028_UN | 25 | 6.851738 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C([S](C)(=O)=O)C=CC=C3)(=O)=O | 6E18D30F01BC77C1_59C7A7D20177E55C_6028_UN | 26 | 6.73818 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC=N3)Br)(=O)=O | AB7ABFC90FB43732_620855392DB9CB42_6028_UN | 23 | 6.550869 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3C=NC=NC3=NC=N4)(=O)=O | 22EA0F94AE584A34_DCA47DE85D2B94AA_6028_UN | 26 | 6.795986 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(OC)C=CC(=C3)Br)(=O)=O | D7D27162B181B50E_1DD1EC7C53922476_6028_UN | 25 | 6.653727 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=NC=C3Br)[NH]4)(=O)=O | 3CD54D2E057B83AC_F8D8BB9BA0C03641_6028_UN | 26 | 7.024169 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(C=C3)Cl)C#N)(=O)=O | 27B0E0F822FC4325_AC79A3A401D27B59_6028_UN | 25 | 6.859841 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(F)C=C(C(=C3)F)Br)(=O)=O | 555D54B5942C3098_2419896FAC3C9899_6028_UN | 25 | 6.890572 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(S3)C4CC4)(=O)=O | 8C357FF660D75A6D_29008AD6ABF58905_6028_UN | 24 | 7.246455 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=NC=C3)(=O)=O | 2632314534D040E2_E3E3B0852AEF5C97_6028_UN | 22 | 6.207906 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=CC=C3)C#N)(=O)=O | 0D8E2C25D4796DF8_5C0C60201641F21F_6028_UN | 24 | 6.621368 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CN=N[NH]3)(=O)=O | AD6E7E0C40860EFF_AFC49D994185AAD2_6028_UN | 21 | 6.542239 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C)S3)(=O)=O | E63320662A5ECC0C_C6E3581995E2804A_6028_UN | 22 | 6.663501 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(C(C)C)[N]3C)(=O)=O | 7856F01E33AFEA82_090C157FB759BEA5_6028_UN | 25 | 7.028699 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)F)(=O)=O | 6EB45ACB7049F61A_BBF2020E116176EA_6028_UN | 23 | 6.31895 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=NS3)CC)(=O)=O | 115C3B05756E57C3_E346F1564AFFA8B1_6028_UN | 23 | 6.90466 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C[NH]3)CC)(=O)=O | BC1D21F53C0BDD9D_63A899F1DBE0DF3A_6028_UN | 23 | 6.964341 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(COC)[NH]3)(=O)=O | 5F762649B1AFD8CC_1929DB6FE597FBE5_6028_UN | 24 | 6.913422 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(C(C)(C)C)S3)(=O)=O | 263F6FF734729AC9_334066EEFEC42D71_6028_UN | 25 | 7.120674 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(CCC)O3)(=O)=O | 1A1F39A1E8121B39_92BD68F32813C0BE_6028_UN | 24 | 6.930614 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C4CCCCC[N]34)(=O)=O | 53843D602F7EAA9F_AEB7412BDA810682_6028_UN | 26 | 7.04567 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3C=CC=CC3=NC=N4)(=O)=O | 360558083B91A518_71125698D5729594_6028_UN | 26 | 6.806452 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=CN=C3)(=O)=O | 737754DDEAA151CB_368D696E18B1F5FD_6028_UN | 22 | 6.143965 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3CC)C)(=O)=O | 888EA1042AE0684D_9820B95AA2E996B4_6028_UN | 24 | 6.995058 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(F)C=C(C=C3)C#N)(=O)=O | C2EE44DED24FA5C6_CFD7DE05866EF060_6028_UN | 25 | 6.822268 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3C4CC4)(=O)=O | 12979F90A83C0FBE_52B8264F4485718D_6028_UN | 24 | 6.925807 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3C(C)(C)C)(=O)=O | 0B3E17FFF22AB78F_41080EC97F7E1B2E_6028_UN | 25 | 7.135044 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(OCC)C=C3)(=O)=O | 24E34E74896DACC9_820CE755BFA3D16B_6028_UN | 25 | 6.60747 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC=N3)Cl)(=O)=O | DC2F4B16F448DAD4_14E306165321B769_6028_UN | 23 | 6.550872 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(C(C)(C)C)O3)(=O)=O | E0CB2A94448B3385_4F8A4F6FD5028FD9_6028_UN | 25 | 7.017459 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC(=C3)F)F)(=O)=O | BE8FCD7B4F0C8BF9_2D5D387855FC0E57_6028_UN | 24 | 6.52556 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C([N](=O)=O)C=C3)(=O)=O | 5277947D7A2288B5_05680F3E574F8C9A_6028_UN | 25 | 6.801921 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3C=CC=CC3=CN=N4)(=O)=O | 9F90B0236A054617_09721B40A75950A3_6028_UN | 26 | 6.753342 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=CC=C3)(=O)=O | 49BCCE92926C3D72_F2EBC07B9C728642_6028_UN | 22 | 6.536318 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC4=C([N]3C)C=CC=C4)(=O)=O | C0DD3A4F18CE2FC3_D93E5FD59F57AFA9_6028_UN | 26 | 6.839447 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3C)C4CCC4)(=O)=O | 1CAC07A8405638E7_A19FC2CDDB46B419_6028_UN | 26 | 7.113939 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)OC=C3)(=O)=O | F68576D000AEBC51_802B34A5E919B070_6028_UN | 22 | 6.362016 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=CS3)C)(=O)=O | 32C1547F2FF916D6_80AAC8243968E55B_6028_UN | 22 | 6.7817 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC=C3)O4)(=O)=O | 0D69D1FBA0F48EF1_3138068AFA728CFE_6028_UN | 25 | 6.56442 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C([N](=O)=O)C=C3)F)(=O)=O | EA45BB8BC32F8B76_20761E1428FF4F5C_6028_UN | 26 | 6.880791 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C([N](=O)=O)C=C3)Cl)(=O)=O | 2899539AB1F52B93_48283864D09DE280_6028_UN | 26 | 6.880791 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3C)C(F)F)(=O)=O | C88A0D42FA183063_9F03A59884141772_6028_UN | 25 | 7.077425 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC(=N3)C)O4)(=O)=O | C07CFA31F5DC811F_C7E4748F4224C5FD_6028_UN | 26 | 7.061044 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=CS3)(=O)=O | B80E092BEDE186EC_B5C49277D22DF5BE_6028_UN | 21 | 6.519342 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C[N]4C=CN=C34)(=O)=O | 707A34B0109D75FA_A588180F5CF788E9_6028_UN | 25 | 6.282828 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C=C3)Br)(=O)=O | 963C0B8316A949E2_EBAA08B8A6EAC265_6028_UN | 23 | 6.302749 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC=C3)[NH]4)(=O)=O | 0641F9D9EC83BCAB_430E5DF24F2E1C1F_6028_UN | 25 | 6.704981 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C[NH]3)C(OC)=O)(=O)=O | 952DFFDBF0DF05FE_838FBE4D88D0B820_6028_UN | 25 | 7.19957 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=NC=N3)[NH]4)(=O)=O | A8BC759535B72A8A_10A5CAFF3D382704_6028_UN | 25 | 6.697063 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C(=CC=C3)Cl)O4)(=O)=O | F4885DED9CB3FFFD_0D4FD762E0DC1B43_6028_UN | 26 | 6.809022 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C)S3)(=O)=O | 682C60E485B715F8_0D6C0DA488F28D2D_6028_UN | 22 | 6.783949 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C=C3)Cl)(=O)=O | 40DFF7E166A0E11C_2D4A4A96825ED8BA_6028_UN | 23 | 6.302749 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC=C3Cl)Cl)(=O)=O | 3BBDC356D7BEE597_CE040BDA88C0542D_6028_UN | 24 | 6.52876 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C(F)(F)F)S3)(=O)=O | 1665C2C2B863F85D_FED8AE2FBE95BFE7_6028_UN | 25 | 6.876139 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3C(C)C)C)(=O)=O | FF0DB24B5FEBA923_4F499D4F2511A79B_6028_UN | 25 | 7.214637 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(OC)S3)(=O)=O | 6ECC9D55DE72146C_D387FAA971982C4D_6028_UN | 23 | 6.806726 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=CO3)C)(=O)=O | 72229F1C12ACCC1D_EA36D2A15745DEDB_6028_UN | 22 | 6.603429 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)[N](=O)=O)(=O)=O | E96A248CA9D09AD0_97A7B343CF4843E0_6028_UN | 25 | 6.6979 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(OC)C=CC=C3OC)(=O)=O | 8C9251B70D257A21_6AD32298DB86DFFC_6028_UN | 26 | 6.603011 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C(OCC)=O)S3)(=O)=O | 0871FF7865CFB5AB_9E8202938EE47C2F_6028_UN | 26 | 7.055828 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C(=CC=C3)Br)S4)(=O)=O | 4D0A8BAA6AF91DC5_89D409A6BE9D0A75_6028_UN | 26 | 6.926171 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3C)CC#N)(=O)=O | C1C2742915E6F8F6_A39C3B880254540B_6028_UN | 25 | 7.11334 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC(=C3)C)[NH]4)(=O)=O | C347C5E8484B3E2D_B9FDA81F188449BE_6028_UN | 26 | 6.987371 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC=C3Cl)Br)(=O)=O | 2091F976770B4323_AAD7505D61FBC116_6028_UN | 24 | 6.52876 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=NO3)C(C)C)(=O)=O | 84E9CEBEDC2FDD0C_087E1F18C4770C4F_6028_UN | 24 | 6.862466 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C=C3)C#N)C)(=O)=O | 5C97B3C4EAF3802A_CE926E5F14FA86B9_6028_UN | 25 | 6.912581 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(F)C=CC(=C3)Cl)(=O)=O | 6E86A51693ED5EFE_691707E977235100_6028_UN | 24 | 6.595957 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C([NH]3)C)C)(=O)=O | 93CA5A86E4261D30_B0598285C3A24A5D_6028_UN | 23 | 6.886888 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(CCC3)[NH]4)(=O)=O | B5F3EED98C79F95A_1343370FD41D2B63_6028_UN | 24 | 7.238849 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3C#N)F)(=O)=O | 29F4194630A4870A_9C705106A59BE7FF_6028_UN | 25 | 6.894343 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC(=C3)F)O4)(=O)=O | 3B1CF322925955B7_88F6610CF3842B7C_6028_UN | 26 | 6.806265 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C4C=CC=C[N]34)(=O)=O | 8DFC8E8F6CBD0143_22243899DE009E74_6028_UN | 25 | 6.770351 |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.