product_smiles string | product_name string | heavy_atoms int64 | score float64 | fp string | InChI_Key string |
|---|---|---|---|---|---|
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N(CCC1CC2CCC1C2)[S](C3=C(OC)C=CC(=C3)Br)(=O)=O | 242A9BD890B2131A_03EDAF15A38DE189_6028_UN | 22 | 8.040487 | 00000000000000000000000000000000110000000000001000010001001111001001010001000000011000011101011011001010111100011100011000001011111000101000000111111011110111111111110 | IHQGADOJQTXQPD-UHFFFAOYSA-N |
N(CCC1CC2CCC1C2)[S](C3=C(C(OC)=O)C=CC(=C3)F)(=O)=O | A06225BC93843B36_9E660E50FB7C6B28_6028_UN | 24 | 8.178597 | 00000000000000000000000000000000110000000010000000010001001111001001010001000000011000011001011010001010111100011000011000011010111000101000100011111011011111111111110 | XJIUQXGYXLMICF-UHFFFAOYSA-N |
N(CCC1CC2CCC1C2)[S](C4=NC3=C(C=CC=C3)O4)(=O)=O | 0BE1A648C7EC352A_2F0445E30A6D4901_6028_UN | 22 | 8.092391 | 00000000000000000000000000000000110000000000000100010001011111001101010011000001011100001001001110001110111000111000011011001100111000001100001001111001110110110111110 | WRWCMIMMXBMIFC-UHFFFAOYSA-N |
N(CCC1CC2CCC1C2)[S](C3=C(C=C(OC)C=C3)Cl)(=O)=O | 8AFEEE3DF743B692_77880637E252F78C_6028_UN | 22 | 8.283538 | 00000000000000000000000000000000110000000000000000010001001111001001010001000000011000011001011010001011111100011100011000001011111000101000000111111011110111111111110 | ZQKWAIGMMIKWAG-UHFFFAOYSA-N |
N(CCC1CC2CCC1C2)[S](C3=C(C(OC)=O)C=CC(=C3)Cl)(=O)=O | DF519369C2DA754B_B33D18E5F782A4E4_6028_UN | 24 | 8.178589 | 00000000000000000000000000000000110000000000000000010001001111001001010001000000011000011001011010001011111100011000011000011010111000101000100011111011011111111111110 | LSNQGLBPRNMSHA-UHFFFAOYSA-N |
N(C1=C(C=CC(=C1)I)Cl)[S](C2=NC(=C[NH]2)C(C)C)(=O)=O | FA6EEC02E810BBAC_29B45AB1404E9553_6028_UN | 20 | 8.079695 | 00000000000000000000000000010000110000000000000100010011001111001101010001100101010100011000001110000011001100001000010011001100001101111100001010001111000010111111110 | LWSPCILCVTWERD-UHFFFAOYSA-N |
N(CC1=NC(=NO1)C2=CC=CS2)[S](C3=C(C=C(C)C=C3)C)(=O)=O | 691420BFA3E4230C_300C47F317F96618_6028_UN | 23 | 8.016794 | 00000000000000000000000000000000110010100000000000010001011111101101010101000101111100001000101111001010001000111000010011001100001010001100001010101111010110111111110 | CCSXIEIXNOWUGD-UHFFFAOYSA-N |
C[N]1C=CC2=C1C=CC=C2N[S](C3=CC4=C(C=C3)OCCO4)(=O)=O | 14CDEC9566DF9DA3_9353677CA184B0D2_6028_UN | 24 | 8.134091 | 00000000000000000000000000000000110000000000000000010001011111001101010011010000110101001000011010100110011001001100011011101100001011011110101011111001110011111111110 | MWKJSJGYMRLZKE-UHFFFAOYSA-N |
C[N]1C=CC2=C1C=CC=C2N[S](C3=CC4=C(C=C3)OCC4)(=O)=O | E390D419CF5E44CF_C9A0FF56FF4A7BD7_6028_UN | 23 | 8.43704 | 00000000000000000000000000000000110000000000000000010001011111001101010001010000110101001000011010000110011001001100011011101100001011011100001011111001110011111111110 | JHMZSPZMXQJEPR-UHFFFAOYSA-N |
C[N]1C=CC2=C1C=CC=C2N[S](C3=C(C(=C(C)C(=C3C)C)C)C)(=O)=O | 5049B90898BBF9E0_74FFCBCF09A5D7F4_6028_UN | 25 | 8.18265 | 00000000000000000000000000000000110000000000000000010001001111001101010001010000110101001000011010000110011000001000010001101100001001011100011011001111000010111111110 | WZZMKULOAPYZGI-UHFFFAOYSA-N |
N(C(C#N)C1=CC(=C(C=C1)Cl)Cl)[S](C2=NC(=C(O2)C)C)(=O)=O | EF36FCD730FFBB46_00D83915BAED5279_6028_UN | 22 | 8.038081 | 00000000000000000000000000000000110000000100000100010001011111001101010011000001010100011000001110000011001100101000010011001100001000101100001010101111100010111111110 | FXVPFWOGMZKXRI-UHFFFAOYSA-N |
N(C(C#N)C1=CC(=C(C=C1)Cl)Cl)[S](C2=NC(=CO2)C)(=O)=O | B6DC32A0A96AA60D_24D147899B023E1A_6028_UN | 21 | 8.093925 | 00000000000000000000000000000000110000000100000100010001011111001101010011000001010100011000001110000011001100101000010011001100001000101100001010101011000010111111110 | XQOCJOKTFPBARZ-UHFFFAOYSA-N |
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CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=CC=C(C)S2)(=O)=O | 0B0DBB0F8F9F1098_FFC12DC9312F28B8_6028_UN | 23 | 8.275398 | 00000000000000000000000000000000110010000000000000010001001111001001000001100000110100101000011011000010001000001000010000101100001001011100111010101110000010111111110 | VTDBNSWLUAJZEG-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=C(C=CC(=C2)F)F)(=O)=O | 4F27FE7B144B2F68_147F4DA8F131A6A5_6028_UN | 25 | 8.112244 | 00000000000000000000000000000000110000000010000000010001001111001001000001100000110000111000011001000010001100001000010000101100001001111000111011101110000010111111110 | GEMAGFHKVZRIQB-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=CC=C(Cl)S2)(=O)=O | 6495361BF54EEE1A_EDC90F5FAEF044FA_6028_UN | 23 | 8.221067 | 00000000000000000000000000000000110010000000000000010001001111001001000001100000110100111000011011000011001100001000010000101100001001111100111010101110000010111111110 | UPSKSZGFWVNMKD-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=C(C=CC(=C2)C)C)(=O)=O | 52E428E900D42BAA_CDB98B2B0E811582_6028_UN | 25 | 8.213338 | 00000000000000000000000000000000110000000000000000010001001111001001000001100000110000101000011001000010001000001000010000101100001001011000111011101110000010111111110 | HFSRTFXWNPPQRN-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=C(C=CC(=C2)C)Cl)(=O)=O | 734AD3991BFA9EC4_1C69E211138F1656_6028_UN | 25 | 8.087561 | 00000000000000000000000000000000110000000000000000010001001111001001000001100000110000111000011001000011001100001000010000101100001001111000111011101110000010111111110 | VFVZGAAJBQQCPL-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=C(C=C(C)C=C2)C)(=O)=O | FE26DB35B9293BDE_ABDEF07677DB2C1A_6028_UN | 25 | 8.186168 | 00000000000000000000000000000000110000000000000000010001001111001001000001100000110000101000011001000010001000001000010000101100001001011000111011101110000010111111110 | MRPRSCIIEPAWKO-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=CC(=C(C)C=C2)C)(=O)=O | 12ABA48E1513D466_51605EC77575D8CD_6028_UN | 25 | 8.042831 | 00000000000000000000000000000000110000000000000000010001001111001001000001100000110000101000011001000010001000001000010000101100001001011000111011101110000010111111110 | UAEZECDZDNRUMH-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=CC=C(CC)S2)(=O)=O | 4AD8198932D38990_3E921A6000F95401_6028_UN | 24 | 8.214069 | 00000000000000000000000000000000110010000000000000010001001111001001000001100000110100101000011011000010001000001010010000101100001001011100111010101110000110111111110 | FNZNZLICLBJPLS-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=C(C)C=CC(=C2)F)(=O)=O | 9AFA74BD9C1594CB_8898A346656B016C_6028_UN | 25 | 8.067636 | 00000000000000000000000000000000110000000010000000010001001111001001000001100000110000111000011001000010001100001000010000101100001001111000111011101110000010111111110 | CTTYGAFUYXXCNS-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=C(C)C=CC(=C2)Br)(=O)=O | 544D36F6BE59F202_5DDE207A15A03E4E_6028_UN | 25 | 8.067623 | 00000000000000000000000000000000110000000000001000010001001111001001000001100000110000111000011001000010001100001000010000101100001001111000111011101110000010111111110 | ZALFJCVBORRENT-UHFFFAOYSA-N |
CN(C1=C(C=CC=C1)[S](=O)(=O)N(C)C)[S](C2=C(C=CC(=C2)Cl)Br)(=O)=O | E45798BB506F50BD_4D47209AC865A75A_6028_UN | 25 | 8.112246 | 00000000000000000000000000000000110000000000001000010001001111001001000001100000110000111000011001000011001100001000010000101100001001111000111011101110000010111111110 | KTBPNBWMCBQEBT-UHFFFAOYSA-N |
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CCCC(N[S](C1=CC2=C(C=C1)OCCO2)(=O)=O)CC3=CC=CC=C3 | 925101A76F14A122_11AFB23E276D8F28_6028_UN | 25 | 8.13684 | 00000000000000000000000000000000110000000000000000010001011111001001010011000000010000001010001000100110111011011111011010001100011010001110100011111001110111111111110 | JIULDRBIDJOQDC-UHFFFAOYSA-N |
C1C5=C(C4=C(CN1[S](C3=NC2=C(CCC2)[NH]3)(=O)=O)C=CC=C4)C=CC=C5 | DB99EE7B10EEA02A_FA3F39A68AC0A305_6028_UN | 26 | 8.093925 | 00000000000000000001000000000000110000000000000100010001001111001101000001010101010100101011001110001110111000011000011011101100011000001110001011011001010010110111110 | HZVXPAMYTOFRQY-UHFFFAOYSA-N |
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C2=CC1=C(C=CN=C1)N2[S](C3=CC4=C(C=C3)OCC4)(=O)=O | 42E92AD37742BE1F_8FA6D15A66020602_6028_UN | 21 | 8.588188 | 00000000000000000000000000000000110000000000000000010001011111001101000001010000110100001000001010100110011001001100011011101100001010001100001011111000110011010111110 | OWJKUKBGGNAMPX-UHFFFAOYSA-N |
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C2=CC1=C(C=CN=C1)N2[S](C3=CC4=C(C=C3)OCCCO4)(=O)=O | 189EE598FA7EE54F_FF9F744E9E845BBD_6028_UN | 23 | 8.28967 | 00000000000000000001000000000000110000000000000000010001011111001101000011010000110100001100001010100110011001001100011011101100001010001110101011111000110011010111110 | UCOIYQUSBKFHTG-UHFFFAOYSA-N |
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CC1=CC(=C(C)S1)[S](=O)(=O)N[S](C2=CC=C(C(C)(C)C)C=C2)(=O)=O | 6AD17BDBE8F068DE_F52896C5BA29512E_6028_UN | 24 | 8.237327 | 00000000000000000000000000000000110010000000000000010001001111001011011001100000010100001100001010000010001000001000010000001100001000001100110010101111000010011111110 | MXOZJQNJTTYUOY-UHFFFAOYSA-N |
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