product_smiles
stringlengths 24
97
| product_name
stringlengths 41
41
| heavy_atoms
int64 20
30
| score
float64 3.89
8.2
|
|---|---|---|---|
BrC2=C1N=CN(C1=CC=C2)CCC4=NC3=C(C=CC=C3)S4 | DDA9A4B0A24657D0_65B7A09F18C82CE3_6034_UN | 21 | 5.938902 |
BrC2=C1N=CN(C1=CC=C2)CCSCC3=C(C=CC(=C3)Cl)OC(F)F | 37C8A73B76B46A60_0673EAE405371775_6034_UN | 25 | 6.138718 |
BrC2=C1N=CN(C1=CC=C2)CC3=C(C=CC=C3)SC(F)F | 4932154E01D1F04C_86BDBF23A1C92CFC_6034_UN | 21 | 5.786727 |
BrC2=C1N=CN(C1=CC=C2)CCC(N)C3=CC=CC=C3 | 135E71570CABA24F_11ECDC2F26F3EB69_6034_UN | 20 | 5.704475 |
BrC2=C1N=CN(C1=CC=C2)CCOCCCC3=CC=CC(=N3)C | 1F92F06723E233D4_B0FD9024CC916069_6034_UN | 23 | 6.090023 |
BrC2=C1N=CN(C1=CC=C2)CCOCC3=CC=CC=C3 | 420F14B7204084A6_E33F5193FAF518A1_6034_UN | 20 | 5.015256 |
BrC2=C1N=CN(C1=CC=C2)CC4=CC(=C(N3CCN(C)CC3)C=C4)F | 3528E31A193D5A7D_F4A548C20B06E470_6034_UN | 25 | 6.208786 |
BrC2=C1N=CN(C1=CC=C2)CCNC3=C(C=CC=C3)[N](=O)=O | 33E05164F3EF0517_46C353E17B312EF4_6034_UN | 22 | 6.00063 |
BrC2=C1N=CN(C1=CC=C2)CC[N]3N=C(C=C3N)C4=CC=CC=C4 | B63F6414390830C5_95D0ABFF5CBBF456_6034_UN | 24 | 6.50736 |
BrC2=C1N=CN(C1=CC=C2)CC3=C(C=C(C)C=C3C)C | C4EC8969AA82956A_219325CF15B72286_6034_UN | 20 | 5.8421 |
BrC2=C1N=CN(C1=CC=C2)CC3=CC(=C(C(=C3C)[N](=O)=O)Cl)[N](=O)=O | 2D329381694AF7A2_1A997020CAA03AD9_6034_UN | 25 | 6.536087 |
BrC2=C1N=CN(C1=CC=C2)CCC3=C[NH]C4=C3C=CC=C4 | 9330DA8D0E9827AD_932E95E8DB2089D0_6034_UN | 21 | 6.046654 |
BrC2=C1N=CN(C1=CC=C2)CC3=CC(=C(C(=C3)Cl)OC(F)F)OC | 983FE55288FE855B_E7D34720F5A6D8C1_6034_UN | 24 | 6.36293 |
BrC2=C1N=CN(C1=CC=C2)CCC(C3=CC=C(OC)C=C3)N | C5FF4A7D9291C88F_1BD5D65B0CC7FDE2_6034_UN | 22 | 5.812665 |
BrC2=C1N=CN(C1=CC=C2)CC4=C(C=C3OCOC3=C4)Cl | B9C61938DE63C418_0156FAB90E7B7AB3_6034_UN | 21 | 5.683114 |
BrC2=C1N=CN(C1=CC=C2)CC3=CC=CC(=C3OC(F)F)OCC | 4DCC057D68DB4914_8F8FE2F9858BFC2E_6034_UN | 24 | 6.054286 |
BrC2=C1N=CN(C1=CC=C2)CCCC3=C[NH]N=C3C(F)(F)F | AB92C083C78AB14C_CE91B6183A9BA634_6034_UN | 22 | 6.038574 |
BrC2=C1N=CN(C1=CC=C2)CC3=CC(=CC=C3)[N](=O)=O | B7915D0C6B28E619_A8F35B07EFDAFBBD_6034_UN | 20 | 5.846387 |
BrC2=C1N=CN(C1=CC=C2)CC4=CC3=C(C=C(C=C3)Br)[NH]4 | 233B862DAA0F669D_4517C8B8B90B6BC1_6034_UN | 21 | 6.085101 |
BrC2=C1N=CN(C1=CC=C2)CC(CC3=CC=CO3)C#N | ACB7035179D65C5E_2F17280F2C6CEE7A_6034_UN | 20 | 5.640924 |
BrC2=C1N=CN(C1=CC=C2)CC(CN)CC3=CC=CO3 | DE3DB195F3E0AF43_BBD8CD0E7928B9E0_6034_UN | 20 | 5.53262 |
BrC2=C1N=CN(C1=CC=C2)CC3=CC(=C(O3)C)C(OC)=O | 5B18213FE7275C8B_259275820AC941F5_6034_UN | 21 | 5.343559 |
BrC2=C1N=CN(C1=CC=C2)C(=CC(C3=CC=CC(=C3)OC)=O)C(F)(F)F | 1F4905A72CF387C5_2C8B478F7D702D12_6034_UN | 26 | 6.583208 |
BrC2=C1N=CN(C1=CC=C2)C(=CC(=O)C3=CC=C(C=C3)Cl)C(F)(F)F | 52386E8B3ECF7C6A_94DB8AA92AFC09E7_6034_UN | 25 | 6.311504 |
BrC2=C1N=CN(C1=CC=C2)C(=CC(C3=C(C)C=CC=C3)=O)C(F)(F)F | 83D9C642585B7DF8_A196D610A73C9A84_6034_UN | 25 | 6.662713 |
BrC2=C1N=CN(C1=CC=C2)CC4=CC=C([N]3N=C(C)C=C3C)C=C4 | 24BEC2E350C5B4D8_966D746D7744F90A_6034_UN | 24 | 6.702655 |
BrC2=C1N=CN(C1=CC=C2)C(=CC(=O)C3=CC=CO3)C(F)(F)F | 59584F2E552CA727_3FCCE2FEBB6D9DCC_6034_UN | 23 | 6.278527 |
BrC2=C1N=CN(C1=CC=C2)CCC3CCCCN3C4=NC=C(CN)C=C4 | 110499408F61CB61_F047590A69CC2F18_6034_UN | 26 | 6.681545 |
BrC2=C1N=CN(C1=CC=C2)CC3=CC(=C(C=C3)Cl)[N](=O)=O | DAF11781F176C65E_8315D543547ADAA0_6034_UN | 21 | 5.844158 |
BrC2=C1N=CN(C1=CC=C2)CC3=C([N](N=C3C)C4=CC=CC=C4)C | 8553EA7DD63852FB_6DAFA7CC55F648E5_6034_UN | 24 | 6.528019 |
BrC2=C1N=CN(C1=CC=C2)CCNC3=C(C=CC=N3)C#N | A5BFB22ECD0E7978_BBAEA0472BFAD31A_6034_UN | 21 | 6.291952 |
BrC2=C1N=CN(C1=CC=C2)CC4=C3OCCOC3=CC=C4 | B83C8A9ECDD6D6F4_3D3A233EC50612FD_6034_UN | 21 | 5.831994 |
BrC2=C1N=CN(C1=CC=C2)CC4CN(CC3=CC=CC=C3)CCO4 | 3E47393A3A2DC00B_6A37D0B8F8657AF3_6034_UN | 24 | 5.992844 |
BrC2=C1N=CN(C1=CC=C2)CC3=C(C=CC=C3)N4CCOCC4 | F3EDA9753D7B9659_6C24616336F526C5_6034_UN | 23 | 6.120925 |
BrC2=C1N=CN(C1=CC=C2)CC3=C(OCC)C=CC4=C3C=CC=C4 | C61BDA0298FA0A67_41DE3E5B1DBFF220_6034_UN | 24 | 6.081282 |
BrC2=C1N=CN(C1=CC=C2)CCCC(=O)C3=CC=C(C=C3)F | 3BDE0699802498AB_75590EA51E8F862A_6034_UN | 22 | 5.662574 |
BrC2=C1N=CN(C1=CC=C2)CC4=CC(N3C=C(C)C=CC3=N4)=O | 784919B05E3C61E4_48A7EE59DFD08353_6034_UN | 23 | 6.406444 |
BrC2=C1N=CN(C1=CC=C2)CC4=CC(=O)N3C(=CSC3=N4)C | 427D6254FDD92AA6_830FF81D0FDA80F3_6034_UN | 22 | 6.716563 |
BrC2=C1N=CN(C1=CC=C2)CC(=O)NC3CCCC4=C3C=CC=C4 | A897508B8327344D_899341856577067F_6034_UN | 24 | 6.628474 |
BrC2=C1N=CN(C1=CC=C2)CC(CC3=C(C)C=CC=C3)CN | 90F11A3E827D6E50_366F47C4A8FC0394_6034_UN | 22 | 6.125629 |
BrC2=C1N=CN(C1=CC=C2)CC3=C(C=C(C=C3)OC(F)F)OC(F)F | DDAF92679A218E1A_5B2ABAF64FBE6013_6034_UN | 25 | 6.319939 |
BrC2=C1N=CN(C1=CC=C2)CC3=CC4=C(C=C3)OCCO4 | 70AE1F37A3C0F102_BF6CE3EC8F4B5AA4_6034_UN | 21 | 5.652773 |
BrC2=C1N=CN(C1=CC=C2)CCCNCC3=C(OC)C=CC=C3 | C35F088F83B636EF_780EBD1899AC49E2_6034_UN | 23 | 5.701458 |
BrC2=C1N=CN(C1=CC=C2)CC4CCN(CC3=CC=CC=C3)CC4 | 73F978971EB614CF_86D9853135445223_6034_UN | 24 | 6.274303 |
BrC2=C1N=CN(C1=CC=C2)CC4=CC(=C3OCOC3=C4)Cl | 1C6CF5DEB5C1EC37_956E7E25657424B1_6034_UN | 21 | 5.604371 |
BrC2=C1N=CN(C1=CC=C2)C4=CC(N3CCCCCC3=C4C(OC)=O)=O | B076A5843FBD12EF_C529B54F93B102D4_6034_UN | 26 | 7.024367 |
BrC2=C1N=CN(C1=CC=C2)CC4=NC3=C(C=CC=C3)S4 | 7ED35C7F48C10D9E_36EA934F8FFEA9E0_6034_UN | 20 | 5.911929 |
BrC2=C1N=CN(C1=CC=C2)CC3=C(Cl)N=C4C=CC=C[N]34 | E060E362298A01C9_60A148D71D812004_6034_UN | 21 | 6.422274 |
BrC2=C1N=CN(C1=CC=C2)CC(C(OC)=O)CC3=CC=CC=C3 | 1A17E4FD9FAB4097_6890A6CC7B956041_6034_UN | 23 | 5.922724 |
BrC2=C1N=CN(C1=CC=C2)CC[N]4N=C(C3=C(C)C=CC=C3)C=C4N | 66EDCBB711403541_97D19FEB319AD4B0_6034_UN | 25 | 6.623708 |
BrC2=C1N=CN(C1=CC=C2)CCOC3=C(OC)C=C(C=C3)CN | 2EA7CFA8E427DC15_A2D2371BF977E9B7_6034_UN | 23 | 5.774868 |
BrC2=C1N=CN(C1=CC=C2)CCOC3=C(OC)C=CC(=C3)N | 231023CEA870F351_283EFF8C60FDCA9A_6034_UN | 22 | 5.520092 |
BrC2=C1N=CN(C1=CC=C2)CCNCC3=C(OC)C=CC=C3 | 1FB36FABD87ECFC3_87BBCA9D830DBCAE_6034_UN | 22 | 5.521255 |
BrC2=C1N=CN(C1=CC=C2)CCNC3=CN=C(OC)C=C3 | 605C81703F8BC41B_56F62256AC753831_6034_UN | 21 | 5.814345 |
BrC2=C1N=CN(C1=CC=C2)CC[N]4N=C(C3=CC=CC(=C3)OC)C=C4N | 5459C22AE8A4D950_F2343F698908EBCF_6034_UN | 26 | 6.620935 |
BrC2=C1N=CN(C1=CC=C2)CC3=C[N](N=C3)CC4=CC=CC=C4 | 30BF56DFAE59ACAE_BD96F133B02171F2_6034_UN | 23 | 6.069456 |
BrC2=C1N=CN(C1=CC=C2)CC3=C[N](N=C3)C4=CC=CC=C4 | FAEDA21D1320E133_844EE499BA20B3E8_6034_UN | 22 | 6.030874 |
BrC2=C1N=CN(C1=CC=C2)CC4=CC3=C([N](C)N=N3)C=C4 | ABA71B464908A93B_6C4EAD0BAE3CC42F_6034_UN | 21 | 5.846528 |
BrC2=C1N=CN(C1=CC=C2)CC4=NC3=C(C=CC=C3)[N]4C(F)F | 8A4D73EA26019840_787AB79C90FCBDCD_6034_UN | 23 | 6.255961 |
BrC2=C1N=CN(C1=CC=C2)CC3=CSC(=N3)C4=CC=C(OCC)C=C4 | 32C8D96B0E401599_920C7047BA93E6DA_6034_UN | 25 | 6.758808 |
BrC2=C1N=CN(C1=CC=C2)CC(N(C)C3CCCC4=C3C=CC=C4)=O | D15736172FD8DA9C_6DF4F766965B9630_6034_UN | 25 | 6.584838 |
BrC2=C1N=CN(C1=CC=C2)CC4=CC(=O)N3C=CSC3=N4 | 701E24B3939D1D8C_82E51687B8642A5E_6034_UN | 21 | 6.484345 |
BrC2=C1N=CN(C1=CC=C2)CC45CC3CC(CC(C3)C4)C5 | 0EA2B611C2B5FE5A_19EF0C0ACDF57ABF_6034_UN | 21 | 6.12916 |
BrC2=C1N=CN(C1=CC=C2)CCC4=CC3=C(C=CC(=C3)Br)O4 | EE7EDE41E16D2DD8_6AFBA85429C9BCC3_6034_UN | 22 | 5.994494 |
BrC2=C1N=CN(C1=CC=C2)CC3CCC(CCCC)CC3 | D6A4B9F643B13E38_A3824A2B8BEA4A22_6034_UN | 21 | 6.399273 |
BrC2=C1N=CN(C1=CC=C2)CC3=NC4=C([N]3CCCCC)C=CC=C4 | A4D49E1EF087A3D4_5099F7F86A3B7762_6034_UN | 25 | 6.194209 |
BrC2=C1N=CN(C1=CC=C2)CC3=C[NH]C4=C3C=C(C=C4)Br | E86D640B38355B92_7B3859C11E2DD6A0_6034_UN | 21 | 5.844197 |
BrC2=C1N=CN(C1=CC=C2)CC4=NC3=C(C=CC(=C3)C)[NH]4 | A645E0691CA1249C_BB27D416EEFD6AEC_6034_UN | 21 | 5.958471 |
BrC2=C1N=CN(C1=CC=C2)CCCNCCCCCCC | 2F13BE25935001AB_F81F4E4808E8D047_6034_UN | 21 | 6.175363 |
BrC2=C1N=CN(C1=CC=C2)CC3=CC=C(C=C3)N4CCCC4 | 746A19D134895FCE_A38D7CF931CBCC7B_6034_UN | 22 | 6.061943 |
BrC2=C1N=CN(C1=CC=C2)CC3=NC4=C([N]3C)C=CC=C4 | DDDB550570E6BDDB_9DD6BE37EAF0C0A8_6034_UN | 21 | 5.84992 |
BrC2=C1N=CN(C1=CC=C2)CC3=NC4=C([N]3CC)C=CC=C4 | D86178E5C410E548_5FD75E8FDDED28C3_6034_UN | 22 | 5.97173 |
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