smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC3OCCN(C2=CC=CC(=C2)N)C3 | E46AB43C1C1BD1D7_A1918B53E55B81F0_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C(F)(F)F | 90B5DFBC0597DF68_BAD2A1558B8EE9FE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Cl)I | AAC6E545057FF935_0C40203EE087913B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(C)(C)C)S2 | 546810C619A28E15_113FA1D333ABE04C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCNCC2 | 4A51875341511C3D_6E80709EC8F7D3B1_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(C)(C)C)C=C2 | 6EB033ADB61174B1_2558B7BE39BC892C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CS2)Cl | E04C9104CB93E719_CF760816FBF1F873_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](N=N2)C3=CC=C(C=C3)F | CB4D785D4CDC3099_76E6775E935B8C1B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCSC2=CC(=C(C=C2)N)C | 38DF0E15E9856619_044FFBE6B3B08617_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)N3CCOCC3 | 3ED2594255864E16_BB4EBE951DEB5C00_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC=C2)Br | D112E5B2692791FE_C97B3CCDE27CF13B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC)N | B1391F2C4C1D2F22_06B9181F8421E151_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCNC | A1F2C19CF473A8C8_3D4B0F1218FEFAA4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC[C@@H]2C(O)=O | 88E76D9E52F61377_ECAFD0A67569E7A4_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CCOC2 | 26EA0F4104455653_B314E7B70A6068EB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CN=C2 | A6A6EC9F9BCDC7E9_A8F20BD5031C9B21_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C(F)F | F8E7BA229851F72A_83088DCE1230468B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCCCC2 | 0806A466FA45FBE7_1F3C42D7E140AE2B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C(N)C2=CC=CC=C2 | DE4694E3954679B4_A95BEEE858C3AFFE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=C(C=C2)Br)S3 | 90A11FFE815CB137_1A7D6A56348B1150_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C2=C[NH]C3=C2C=CC=C3 | 5AD55367854EE058_0FEEA997575A164D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(CCO2)C3=NC=CC=N3 | 86DB2502A5C32514_1C28246012F12D5C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CC(=C2)C)N | 5ABC4723DC13F1AD_234D8D100437E6DB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NSC(=C2)C | 5AC254D642332B3E_61B1F4468B9BA4FF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)Br)C#N | 54F4D30469E8D051_4BF4E44FB613335F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2CC2 | C8B172B190F98FE1_875995FFADAA63E4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=NC=C2 | 49D7081D2A204515_83B2A30900881944_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CSCCC2 | 37E789F460FDA507_B422005BA992292C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)N3CCCC3=O | 57F946A06F1FC64A_DA021C44EB4939CB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)OC(F)(F)F)Cl | F95F4AD16BD952CE_794A22BC1CCA0B06_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C)C=C2C)F | 7E04898E8BD482DC_44F908DFBB1EA9D3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)N=[N]#N | 1559057426F9177F_4788A26A625F51CE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CSC2 | C26F5E48947224C1_CCB621D19179D149_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2N)C3=CN=CC=C3 | 28428A0CDA275B40_E6851DA927B0E6A9_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=N2)C)Cl | 3A3335939CF402F9_E8998544B2BC89CD_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](C2=CC(=C(C=C2)N)C)(=O)=O | 4ECC1AF23DECA126_68D6C30B0AEC0F4D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCSCCS | FA7A31AE75F11B8E_7179F29B9F225BC9_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C(=N2)C | 164AD9FEFEAE3161_084BAF9AC4971DD7_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](C)N=C2)C(F)F | C6857BB07F4338FD_038396C5F4810597_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(N=C(C)S2)C=C3 | DAED34085220A6DC_FEB219A39B8BE44E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CC(C2)C3=CC=CC=C3 | 63A4A710DAED6305_3A3FF2A93160061A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)C#C | 140A46978401A3B2_7F2C1B34D687DC4C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3C=C(CC2NC(=O)NC2=O)N=N3 | 4CA50FEEECFBACD7_096F7F5D43806309_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)CC3=CC(=CC=C3)F | 8CD8CA358160EC20_F8E0110375AC5D6B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(C=CC=C2)Br)C#N | 88DA8BA5D7463D5D_8F954956FAEA64CE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC=C(CC)C=C2 | 3A0243C7D3883F30_FC9D8EB6C4454797_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)B(O)O | 6A5C0E6990CCA16E_6ED60D2FB211DFC0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(C)(C)C)S2 | 360AE30F369EA046_418312FE4408B43D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2CCCO2 | C91B8273EDDF3A90_E6BE6C54AFE20232_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C=C2)Cl)Cl | 9FC740D0881DC32A_8017F98C10E030A2_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=N[N]2C(C)C | B215CB7A4F1E8A5A_ADC39E955CB54F9F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=N[N]2CCC | FAAF8588CFDBBA28_350C2191CC7428DF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=CC(=C2)C | F106C6196592772A_4997AC1A885C5D83_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 38519D0CA1846FCB_BCCF495C5529B10E_6031_UN | 34 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(C(OC)=O)N=N2 | F35C879007E4CA3D_493C3CAA297824C5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(CC)CCN | FBC577BF579D666D_D531EF9A2D42E01E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(S2)Cl)Cl | 96B8F298317A3542_164BC0DF90D04879_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CN(CCN)CC2 | B974DC2A3C0C0AAD_93212D057A89E798_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CCCCCCCCC)C | 444616864D064BA5_B075946AA37FDEB0_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](C2=CC(=C(N)C=C2)F)(=O)=O | 90083C860EB48680_35FC6969E807B8F8_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CC(=C2)Cl)Cl | 88A7BF7DC5255A36_9A9B50D1538576A8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)CC | 2D105ABE76F2753F_793BE0F49D0BCA9C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C(CC)(C)C)C=C2N | CEB1296691012E22_D84CF241847CA861_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(C)(C)C)C=C2 | E5D415AB1F69B1F4_A860381E884DFD5B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2CCOC2 | 8955CA7085F5694C_42BFCD9CDD0BC820_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC(F)(F)F | 74B31781F30B53E6_5A837A023E01DB45_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](N=C2)C3=CC=CC=C3 | 3B2DBDBD88537E61_A6AA0DED8B17048E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(N)C2=CC=CC=C2)CC3=CC=CC=C3 | F76E2EE0881EADD4_A400EF648F7270B4_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C3=C2C(=CC=C3)F | 228D44EF3CE01CC8_8062318088F91287_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C(N=CC=C2)Cl | 13435003EB64752D_8A93D4A3DDD3B6B6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC=C2Cl)Cl | C7A6311B971C780F_6EED7888002321CF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)C2=CC3=C(C=C2)NC(=O)O3 | 343DDD3AD6922ABA_47A40DEBEBEED155_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CC=C(C=C2)I | 429F5C3AA3784AF2_994BB8D4143563A7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCC(C)(C)C)N | D269ED2EAAFC157E_D4D5966823E4F6BB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCC2=CC=CC=C2 | F514688FC8C8EFE3_F1BDF1B7C2CACE7E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NS2)C | 0A01241E5053DBFB_00F600F9423A17CD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(F)F | 3741A3EFA335001F_CA093D0BD7A4D224_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOC2)NCC3=CC=CC=C3 | 6AF2FE55896EF934_D752E9D2F709B407_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(C)C2=CC=C(Br)S2 | 7FC44D2CAE796EF0_83F078A0E5F409FC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCN(CC)CC)N | 513372BA41B290C0_10054ECD58B43705_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2CCC2 | 86138B5E1B43D9B3_ACEA670AA0640275_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCCCCCCCC)CCC | B36E7CF1D78E8283_B446036A8EB1100D_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C[N](CC)N=C2 | 5128064702920CF9_A25655AF6CAFF89D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCC(F)F | 67200A94997A8461_FD1A43D35A73EFAB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=NC=C2)Cl | F49627719C18CDA2_2A7E5BD82F02D114_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CC2=C(C=CC(=C2)N)Cl | B4E903A8CDB8AD3B_8F8D6DF1668B5379_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCCCCCCCCCC)C | 20A708F1F724EA1F_DEDDDBCB6DE4F44E_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=C(C)O2 | C7C3C1FBD47EA3C3_BD4267287168CD8B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCOC2C | AC8A3765CCA04E69_2B3C4389B232AAEF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=C(C=C2)Cl)C(F)(F)F | 8A61F2B719C4F5CE_49D770AB16AEC455_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=C(C=C2)Br)C(F)(F)F | 4A35839F4631B196_3925D8F8BB556B38_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)Cl)OCC3CC3 | 5D68F1AAD2A1EFEB_35EFE978338AA7E5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCCC2 | E566554A4C0CC728_DEC46001FF1A169D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)C)CN | A7F348FC3867EAA5_3C4745C44EAE8E31_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2(CC2)C3 | B20BE16355071B5C_A0CC6224CF59C9C6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)NC(OC)=O | 26A42F065B679EA5_8AFD065733C5CCFC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCC2 | 17B7A59F40ECA12B_81AD2AFB2AC01992_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC=CCN | 81E456F640D97DA1_BF189A081AB63FA2_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=C(C=C2)Br | 7AA80099FE7F8814_F44145E517407F93_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)[NH]N=C3 | BEC5B443AD8E00B6_A200D2709AA152FC_6031_UN | 21 |
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