product_smiles
stringlengths 24
97
| product_name
stringlengths 41
41
| heavy_atoms
int64 20
30
| score
float64 -0.31
9.29
|
|---|---|---|---|
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(C(F)(F)F)C=C3)(=O)=O | 5790093BEC128997_992B6E6022465DA9_6028_UN | 26 | 4.89791 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(C=C3)C#N)Cl)(=O)=O | 140D92CB6F538462_BA5FDC2EB34C9312_6028_UN | 25 | 5.254239 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(O3)C4CC4)(=O)=O | 7311E4BFA3014264_6A80511E38908D62_6028_UN | 24 | 4.639808 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[NH]3)(=O)=O | 0AF1C7E7464896EC_6A4A45EA7B8E4FEB_6028_UN | 21 | 4.943466 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(C(OCC)=O)O3)(=O)=O | 92F6B080EE847AF4_5EAB1CB08BF0C71F_6028_UN | 26 | 4.823516 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C(=C3)Br)Br)Br)(=O)=O | EAB8F3EC00758E38_08A4ABF280488D01_6028_UN | 25 | 5.809984 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C([N]3CC)C4CC4)(=O)=O | 9F3D714DA08C49E0_DD3FE4D2E3DE8ACF_6028_UN | 26 | 5.071662 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3C4CCCC4)(=O)=O | 6F6822D5113BF77C_825002271FCF8E88_6028_UN | 26 | 5.123535 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C([N]3C4CC4)C)C)(=O)=O | F068BD982363F32E_E848D84786AAD49A_6028_UN | 26 | 5.070256 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC(=C3)Cl)O4)(=O)=O | 167762763190995B_9CDA3D10821A5041_6028_UN | 26 | 5.55761 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(CCC)[NH]3)(=O)=O | A79EAA75872E1BCC_D7D11C4CAC6C410D_6028_UN | 24 | 4.903379 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[N]3CC(F)(F)F)(=O)=O | 4A16BF0E18E2D0F0_526D8395101CA54C_6028_UN | 26 | 4.824548 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3C=CC=CC3=CC=N4)(=O)=O | 32D2E75A5A172157_2B437345010E7A00_6028_UN | 26 | 4.967297 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3C)(=O)=O | A4CC7BA9EB98D388_21A7F331351EF1F3_6028_UN | 22 | 4.712315 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=NC=CC(=C3[NH]4)C)(=O)=O | E7E72FEA60AC22F0_541E191100752746_6028_UN | 26 | 5.001084 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3Cl)C)(=O)=O | 46D4BA6C2AE4F27E_27A6B553960F6E63_6028_UN | 24 | 5.42579 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=CC=C3)(=O)=O | 59ED8E1AD14A80C6_1D337F2A8C0C506C_6028_UN | 22 | 4.882218 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CN=C(C)C=C3)(=O)=O | D81CFD68330EE98A_55EEB438BB641656_6028_UN | 23 | 4.785337 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=CS3)C(C)C)(=O)=O | A1427A74B6D3BBAE_BE72F44C7337FA56_6028_UN | 24 | 5.356355 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(CC)S3)(=O)=O | 6FBB77266D025E61_6D4DE503AC0BDB80_6028_UN | 23 | 4.740932 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C[N]3CCC)(=O)=O | 8C4BEFBD0512038A_4CC1D6A5F6B2DFC3_6028_UN | 24 | 4.846334 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(COC)S3)(=O)=O | 91593D3F6443B99B_A2D8716E324D5BBC_6028_UN | 24 | 5.022726 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C=C3)C#N)Cl)(=O)=O | C65A237AE2AA81A5_324A231AE8D97AC0_6028_UN | 25 | 5.234153 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(F)C=NC=C3)(=O)=O | 970BA7418D1F6031_2728717A7B034F9B_6028_UN | 23 | 5.475049 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CSC=C3)(=O)=O | 97511D7F8F6CA4E0_526CA679ACCF879B_6028_UN | 21 | 5.734644 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(CCC)[N]3C)(=O)=O | FFC6F5142A8A4F86_19CEC6B9DD524B79_6028_UN | 25 | 4.850336 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C[N](N=C3C(OC)=O)C)(=O)=O | 530709254637EC93_9A48541AD2F683CB_6028_UN | 26 | 4.646735 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=N[NH]3)(=O)=O | BE2F7AC6C2D6BDCD_CC58958FE340C7D8_6028_UN | 21 | 5.036363 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(F)C=C3)(=O)=O | 4E130C46342F4746_5AF575E84D450349_6028_UN | 23 | 5.252073 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C(=C3)F)F)F)(=O)=O | 718668F1F2618D9D_C9BC20DDC48A57B6_6028_UN | 25 | 5.809972 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(OC)C=C(C(=C3)F)F)(=O)=O | F20B5C921296F1DB_ED25DE8D5CD3DC36_6028_UN | 26 | 5.913979 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(OC)C=CC=C3Cl)(=O)=O | DCD5C444C9B7F32B_2366EAE46E954BEC_6028_UN | 25 | 5.27773 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C(=NC=C3)Cl)Cl)(=O)=O | F56768D5441E86ED_9704022C73A2597D_6028_UN | 24 | 5.502048 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C(C)N=N3)C)(=O)=O | E6DC2252617F4410_CABBAB4B3A641FB1_6028_UN | 24 | 4.936428 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CN=N[N]3C)(=O)=O | BCC7D266DFEDCDCE_03EDC0F6307B6E74_6028_UN | 22 | 5.075895 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C(OC)=O)[N](N=C3)C)(=O)=O | 3EA7BE7A5899DFD0_4595A46BA7D591BA_6028_UN | 26 | 4.93227 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(OC)C=C3)Cl)(=O)=O | 496263C95E510FB0_A416BB8ADDED6812_6028_UN | 25 | 5.167635 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(C)C=C3)F)(=O)=O | AB85EE42F990F95E_36AA5F2B51B5DFEC_6028_UN | 24 | 5.706787 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC(=C3)Cl)I)(=O)=O | 9BBD1AF6FDC57803_02B61F13EC22DF2A_6028_UN | 24 | 5.628679 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(C=C3)I)Cl)(=O)=O | 021395E4B6C6A764_C68D68969191B35E_6028_UN | 24 | 5.585578 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C(C=C3)C#N)(=O)=O | E9A184F60C95D5F5_7B574FBAFA293E1D_6028_UN | 24 | 4.974661 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(C)C=C3Cl)Cl)(=O)=O | 07063FA054D385DA_71DFA69CAFE8FEF1_6028_UN | 25 | 5.729308 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3C=COC3=CC=N4)(=O)=O | 4CDEEEE9984349ED_2C563DB27AD7AA5B_6028_UN | 25 | 4.901249 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3N=CSC3=NC=N4)(=O)=O | 131A8D2F73F9540E_0938297E75C819BD_6028_UN | 25 | 4.280048 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(N=CN=C3)S4)(=O)=O | 1EA8DA5B9F5A257A_83AFF785E9B89D19_6028_UN | 25 | 4.644055 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C[N]3C)(=O)=O | FB6AEF859F43B121_E4DDAD14D562C7CC_6028_UN | 22 | 4.697423 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3N=C[NH]C3=NC=N4)(=O)=O | F10B93DB5D1211D2_09A6C6861348DB70_6028_UN | 25 | 4.759183 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=N[NH]C=C3)(=O)=O | BA4544E8F4F2E741_6985594F99DC2072_6028_UN | 21 | 4.930861 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=C(F)C=C3)O4)(=O)=O | D608484BD60887D3_0280DE16B9DE07CB_6028_UN | 26 | 5.647274 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=C4CCC[N]34)(=O)=O | 88BB0EAAAEC10B23_FEB487F9A4D63D04_6028_UN | 24 | 5.00466 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)C=C(C=C3C)F)(=O)=O | E59E9201906777D3_4CBF0B8DC0599C7E_6028_UN | 25 | 5.737452 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC(=C(N=N3)C)C)(=O)=O | 6469E718574C982B_16674632B363173A_6028_UN | 24 | 4.656321 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C(OCC)=O)C=N[NH]3)(=O)=O | DCCB559212FB9A5F_73DB9CFBEE411A8D_6028_UN | 26 | 4.909874 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(OC)C=C3)C#N)(=O)=O | D26D485C770CD43F_9F8521482C0832A0_6028_UN | 26 | 5.762972 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC=C3)S4)(=O)=O | EF2F45043AD83DC8_F14D34E816C4791D_6028_UN | 25 | 5.059444 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C4CCC[N]34)C)(=O)=O | 33DD1FC1F791377F_F645E3AFF23E87B8_6028_UN | 25 | 5.281549 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(CCOC3)[NH]4)(=O)=O | 1C4DD7EE95BDB131_2C1170EE2215A55D_6028_UN | 25 | 5.058461 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NN=C(CN(C)C)O3)(=O)=O | 7F90DD6CB6E8CEF4_6ABA7B53F83E18AA_6028_UN | 25 | 4.591853 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=C3SC=CC3=NC=N4)(=O)=O | 8B2CC33051B61C8E_C918A5C343625CB5_6028_UN | 25 | 4.631815 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC(=C(S3)C)C)(=O)=O | 13C4004E3BF9EA59_09300A77155522A3_6028_UN | 23 | 5.215672 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC=C3)C#N)(=O)=O | 32EB6FDDECAD6F59_CACE150B349A755D_6028_UN | 24 | 5.136195 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CN=C3)S4)(=O)=O | 484ABC2B2C2279BE_88A7B307F342C986_6028_UN | 25 | 4.667032 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=NC=NC4=C3C=C(C)S4)(=O)=O | 2EE540307CFA5C36_F94120DD3A89822A_6028_UN | 26 | 4.84161 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=CC(=C3)Cl)Cl)(=O)=O | 0FB4384356DB6C9A_DD0081811184A903_6028_UN | 24 | 5.628681 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)C=CC=C3)(=O)=O | D20418435F3A808D_0FE485170110EF9C_6028_UN | 23 | 5.350374 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C(=CC=C3)Cl)C#N)(=O)=O | 200D1CC84064EA71_DC7D059CA5D19B42_6028_UN | 25 | 5.467047 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=CC=C(C)C=C3)(=O)=O | 05CA6C62EA2F911F_5C60B2AEF335B48E_6028_UN | 23 | 5.289104 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)C=CS3)(=O)=O | AE56ABBA205ED3CF_D818D8086EAAB14D_6028_UN | 22 | 5.400422 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C4=NC3=C(C=CC=C3Br)S4)(=O)=O | A0F5E419FC8B4A80_9E8A59876BAC45DF_6028_UN | 26 | 5.537273 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(F)C=CC=C3F)(=O)=O | A29FDC7C5855709F_BBEB32BC02B58411_6028_UN | 24 | 5.639548 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C=C(C=C3)Cl)Cl)(=O)=O | C8BD8BDE89FEDACC_D694592A59438311_6028_UN | 24 | 5.585599 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(C)C=C(C=C3C)C#N)(=O)=O | 3775C3F8BB7D9062_085B013CA97F3F2C_6028_UN | 26 | 5.649781 |
N(CC1=N[N](C=C1)C2=CC=CC=C2)[S](C3=C(OC)C=CC=N3)(=O)=O | 55A1BC83C0CB6C5C_40AD8D8863C3CB02_6028_UN | 24 | 4.409823 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NN=C([N]2CC)C3=CC=NC=C3)(=O)=O | 994C30291735E15D_3AF18974E9036FB8_6028_UN | 26 | 4.9136 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NC2=C(C=C(C=C2)Cl)[NH]3)(=O)=O | 2B0B27506AE773DF_AD7B9A402CB2D9D9_6028_UN | 23 | 4.358643 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NN=C[N]2C3=C(C)C=CC=C3)(=O)=O | 41C662EB34FCE0A5_3E7251923FCB7F77_6028_UN | 25 | 5.305782 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=CC=C(OC)C=C2)(=O)=O | 92027A8D97572DAA_D96A3E5ADAD2E7C2_6028_UN | 21 | 5.158407 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NN=N[N]2C3=CC(=CC=C3)Cl)(=O)=O | B0A4730DE675EB67_44BC7DB3D178EC1D_6028_UN | 25 | 4.798528 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=C(C=C(F)C=C2F)F)(=O)=O | ADC3950CC770A83C_EE35F8236678CB15_6028_UN | 22 | 5.343672 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NC=C(C2=CC=C(F)C=C2)O3)(=O)=O | 4FAC19D721E22C54_B0E50D583800036B_6028_UN | 25 | 5.140126 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NN=C[N]2CC3=CC=CO3)(=O)=O | D5A612283908FEB9_1BC98C110D0A69DB_6028_UN | 24 | 4.447496 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NN=C(N(C(C)=O)C2CC2)S3)(=O)=O | 624DDE769FF9C641_1869033291B96AD2_6028_UN | 25 | 3.842856 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NC(=C([N]2CCCC)C)C)(=O)=O | 78701DC5400F062D_540679A32D161B31_6028_UN | 24 | 5.191794 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=CC=C(C(C)=O)C=C2)(=O)=O | E2B0325C28475F15_D48A320BB674C13F_6028_UN | 22 | 5.06375 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=CC=C(C(OC)=O)C=C2)(=O)=O | 311E9D8561CC013C_42D0940921F15723_6028_UN | 23 | 4.627764 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NN=C(CC2=CSC(=N2)C)O3)(=O)=O | 82DC0AB916549854_7347498822304366_6028_UN | 25 | 4.370497 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NC2=C(N=CC(=C2)Cl)[NH]3)(=O)=O | CAF730AAA75209E8_A4BD7F86D2A755AA_6028_UN | 23 | 5.046838 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NC2=C(C=CC(=C2)C)C(=C3)C)(=O)=O | DB159626906D74A0_BD56DBCD6BE2E13E_6028_UN | 25 | 6.099566 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NC2=C(N=CC(=C2)Br)[NH]3)(=O)=O | CF6AE25EDE86DD94_87CCAB700EE2583E_6028_UN | 23 | 5.046826 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NC=C[N]2CC3=CC=CC=C3)(=O)=O | 48652782447BEB9E_E62E2FAAC61EB27E_6028_UN | 25 | 4.912506 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NN=C(C2=C(OC)C=CC=C2)O3)(=O)=O | 3B058EEDD085D614_A37BE0FF44572571_6028_UN | 26 | 4.806785 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NN=C[N]2C3=CC=CC(=C3)OC)(=O)=O | 8EBB1A84673028B2_9B2C1062FED49280_6028_UN | 26 | 4.579924 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NC3=C(C=C2)C=CC=C3)(=O)=O | 4C4808F8E525871E_CA2743FCD365F5C5_6028_UN | 23 | 5.586024 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NC4=C(N=N2)C3=C(C=CC=C3)[NH]4)(=O)=O | BC167D51C50F31CB_C4A5A491F008A0B7_6028_UN | 26 | 4.216537 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NN=C(C)[N]2C3=CC=C(C=C3)C)(=O)=O | CA66B32672D28A43_6DFC2247BBED352F_6028_UN | 26 | 5.426722 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NN=N[N]2C3=CC=C(C)C=C3)(=O)=O | CD516C1D27339538_176D1AD70651521B_6028_UN | 25 | 5.307687 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NN=N[N]2C3=C(C=C(C)C=C3)C)(=O)=O | B79820D15358E4AA_4FD87ECFE7997F57_6028_UN | 26 | 5.688233 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NN=C(C2=C(C)OC=C2)O3)(=O)=O | 755675C2ADE1BC69_B2C35A4C6B585BD5_6028_UN | 24 | 5.156017 |
N(C1=CC(=CC=C1)C(F)F)[S](C2=NC(=NC3=C2C=CC=C3)C)(=O)=O | 3705D67B746FFCB9_EDC048062CBC245C_6028_UN | 24 | 4.63187 |
N(C1=CC(=CC=C1)C(F)F)[S](C3=NC2=C(C=C([N](=O)=O)C=C2)[NH]3)(=O)=O | 4E9B61C367045F18_AD00D3E7969469BC_6028_UN | 25 | 3.984231 |
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