smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2COC(C)(C)O2 | AB31079FC49BA706_1634F26086F94981_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](CC2CCCO2)N=N3 | C636B6331F3F1E3C_B6C7BE8397AFA414_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C2=CC=CC(=C2CC3)OC)N | A414C650D4194B18_82A87833639481E5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Br | B272469222A43F8D_A7F62E6B78F93DDD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2NCCC2 | C1A2EBCEF579AC63_55A081F6E4C40470_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C3OCCO3 | 7DF54C39AFC03B2B_BC77DEFD0585E3C4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23CCC[C@H]2NCC3 | 01EFF261C7064727_DD0F805C60FF0087_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](C)N2 | C22ED388875EE654_A3C18CC0B512E10C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]24CCC[C@H]2CN(CC3=CC=CC=C3)C4 | BC26188A0AD17E51_CFA8F77E907EEE64_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNCCN2 | 00BD4C82D399C889_F246A0358706C470_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](C(OC)=O)O2 | FF15320E31A307BC_C6ED3B143069A1A7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2CO2)CCCC3 | D54C26E89313A45F_E26D6E97864743BE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=C(OC)C=C2)(C)N | 90F0C6474F7C2C8E_6BA99E85548A85BE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC(=C2)[N](=O)=O)Br | 6F95FB531E22CFBE_B7261C85B52CDB2F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC2 | CB91408D75D1652B_A7C44D83DB47E003_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC[C@H]2C3=CSC=C3 | 29FEE1591B390C60_D7CE982E73A27BBA_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)(C)OC2(C)C | 7B9AFE51D0E74060_6AF0469FBBF08193_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC[C@H]2C | 23B079FBBAB7BBE4_C93983F20CD4EA49_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](CN)CCC2 | 4766111F138B5202_FC9578E1E3BF3CC9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)[NH]C=C3 | 6FD406D972BB547B_6AE8FA536607FE39_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC=CC=C | C64562C72B9852CF_A1D64EDD35AA7794_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Br | B272469222A43F8D_9FA3B6BB4E940652_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=C(OC)C=C2)OC)(C)N | 27E6EA01EFB7A2D1_70C61F5D3D6F8280_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)COCC(C)(C)N2 | A45061187DA2204E_A68E66C9A5575F4F_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=COC=C2 | 6F8275ED220B6EC9_79D58FDD22A65F0D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN[S](N)(=O)=O | 0123F449DB2B4290_54DEDFAF1A4C3F69_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC3=C2C=CC(=C3)Cl | EEA50CA6D68955C8_77F863C794A00CDA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](C(C)(C)C)O2 | 1547A6CC0205792B_D43AE76506BDECE1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(ON)C2CCCC2 | 17FEE376569F510B_E62028BE97C11FFB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CC2 | 0E47B73825171D99_CCB57B1FE6CA2EB0_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2N(C)C(CCC2)=O | 97BC31D613ECC17D_5EC4C2D0CE01FC90_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C([NH]2)C)C(OC)=O | 0A2A083B7F47863E_66CE1B218789EBFA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC(F)(F)F | CF1D43784A963D08_49CC24786789B94D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CCN(C(C)C2=CC=C(C=C2)Br)CC3 | AB0B2126663CCE07_685729A3701CF014_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](OC)C2 | 6DEE8E124A71AC2C_386C6787FFCAE14B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(=C2)C)C | 892E7213804951A1_FD05B3C09D4F3537_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC(=CC(=C2)Cl)Cl | 2FAAA7EF852B7BE3_E49FAFED516CE8B3_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN(C)C)COCCN2 | 0646C20107A78E44_B7D90FEC90B3B5DB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC=C(C)C=C2 | 5C533B69B3C811D6_AF66BFAC01EFCE58_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(N)(C2)C3 | 750A764BB198B371_FEEB01232D695F19_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCC3CC23 | F8744F5515763BEA_6D72328615A4AA01_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC23CCC3 | 32D222EE3D31FA5D_797681732C38D45A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2OCCO2 | 9555CF3FFE288785_00899257BD6B8A71_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCN[S](N)(=O)=O | 92397CC0AAA8DC58_9F832DAE110CFEBF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(N(C)C)O2)C#N | 10E1C29D1EE69678_654E6B4697527000_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(C[C@H]2[S](C)(=O)=O)C#N | B7528DEF6CD6CC0C_4D7C3A3C3C95EBC4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)Br)Cl | 937B972227BDE7DC_B90985DF25950E81_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=N[N]2C3=CC=CC=C3 | AED6AB0B8EA69384_7E6A0D20A4CD0EF9_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)C2=CC=C(C=C2)Br | 4388640D8349D52A_67EC8A39D3658971_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC=CC=C2 | 8586ACFEB07ACC24_D8CBCC2913675EDF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)=C)N | A0ACE10503267B07_508C65F4DAB9FE37_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=N[N]2C | 2786873775AFA17E_CD959416164908A4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(NC)=O | 2CB130AA3C1E634B_85CD74A235F91E8E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CCN | C60E4E81823E801E_37E58B28B1496770_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC23CCOC3 | 0498631ED32474F4_AA4C7B3534CE0478_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C3=C([C@H](N)C2)C=CC=C3 | 6670FA9982FDEB6D_60A5BAB8BD4E9193_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC=C)CCCCC2 | 9096C0880308D430_2A3E0F3EFFBC9F4C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2CCCO2 | E8EAD5F496891057_D8AB397316F24637_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=C2)C)C | 4E7119E8FA838D7C_6A6A745887A822CC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)C(F)(F)F | F4453971D0642D3A_FA2CB6DA9429C5AD_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CS2 | F5716FC5295549B4_E72EC66D49E5CC76_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCBr | EA5F9ED25CBE5587_2BCAE1240298B1DF_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC#C | 7A5DC9C851ABB950_32FC4F1F7A38C8DD_6031_UN | 14 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C | 0F18FE3EF394C551_31E4C31C02CDFF07_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC | DAF47276A3301F91_B315BF6C038DC5AC_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C | 58021E1515B3FC5D_81793B821B47219D_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C | 80A50A715B77A654_6E16D593A73E1DFF_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCC | D53439382354FD34_3E4BB9851F062B11_6031_UN | 14 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=CC=C2 | 91999E14B12DDEFC_A5577E56BA5B2A0A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC | A711CC68E73C218F_D1F7F2918520FAA0_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCS | F30D8EAF06BAAD02_28FF80EB40112BEE_6031_UN | 14 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCO2 | F253C272CE580A01_B799C7341BAA4210_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCC | 443C0F22EFD08E0C_921C358F1F1E2E77_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCC)CC | 4E68986287E57B4B_11EDC0C7150BC04A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=C | 670728A5BB5A113E_5C6D923D06F64A8F_6031_UN | 14 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=NC=C2 | CFC8B1688F95F8DB_89A15A99B5DE1E1E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCOCCOCCOC | 711F4F9E9EF797D6_128443D8F4F143DC_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCC | 292884DBCB7EAD37_24E7C19DA832BAB3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCC | E752C58A6DEC1EA8_75071B54CC59EBC7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCl | AB69C0DA9F9A6BFF_7F0CDA50E71AA4DE_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC=C2 | E06D6DB9911DB988_E8259B2965CC8F29_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)S | B6CB1CFEFA08A559_5A07476C8F3D45F9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@@H]2C[C@H]2C3CC3 | 0E78466BF4A8BF03_561A1FC1A4488FE8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COCCN2C)CN | DF3461FA280316DC_6CEB34313946EB1E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C(F)F | D4E179509A26425B_F92D9995B57C558D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)F | 825E429DF944F3BE_C0E93B40B1297C99_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCC2 | 5CDECAFEC285E395_7D6CB528D852AA3F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)N=CS2 | 210DC5CC029ECF02_3A5774251A722379_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)Cl | CB600BB467343A77_30FA205D7105DE40_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=N[N]2C3=C(C=CC=C3)Br | 5C12120A98301A68_C55717D1F5147E33_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NN=C(N)[NH]2 | B3673A90A00590DC_657C0E01233706FE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(C)C | C3C541A9671493F2_847CDAD150808967_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CS2 | 908530B60D352F70_E35A47F1260657C6_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2 | 15359F273B6297ED_5C5C0B52ACAD8548_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CN=CC=C2 | 8AB6E62F96ABB2A9_B0F969AC4F016205_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCNC2 | 3E62362F53B80A1B_FA0A73C42946CE75_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2OC)OC | 9CA444F5D78800B7_7903D3EAA3839154_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC3=C2CCCC3 | 6A13C970EB35157C_94306F5ABF42C0BC_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2C[S](=O)(=O)CCN2 | 8B0636EEF93CAEAE_70C453A158F76D9A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCC2 | 2E82440BA133C50A_D45309802E52D054_6031_UN | 16 |
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