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](NCC2=CC=C(OC)C=C2)C(C)C | 912220B9B0EB930A_DF6AD82B464275C0_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2C3=NC=CN=C3 | 514F87153D8852A3_905378DBC816409C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)C)CN | A7F348FC3867EAA5_613ECB2543B5AB39_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C(=NC3=C2C=CC(=C3)Cl)CCl | 935F1D12CC2B94AA_EC6B4276E9AC8572_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC | 60491D893165AFBD_E6B3B057A10228CB_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CCCCC2 | 206276325C54ED1B_B9B73B032D0D5D5D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C)CC2=C(C=CC=C2)N3 | 2D7213789350670E_E2C126755EA40258_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2C)C | 34778996F1D72460_E813A35DFF721A74_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCCCC2 | 73657A11DB027287_82CDB7A4A9D20179_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCCl | 4C17328FED39B75D_853D21BE0940DDF4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)[NH]N=C2 | 307B58CE635388BB_A2681DCE66277405_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)C2=CC(=CC=C2)F | D33F5F905C59A358_CEC6B6E43BFB69E5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2OC(F)F)OC | EAD769E9AA0A5725_26B9EFC1CB5DBF4C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C3=NC=CC=C3 | 71D0FD5C6AB7589F_7431573D7A3BF946_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC)(N)CC | 01DE46BE63451CDC_BEEA3E525DB7A1D0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=CS2 | DF65C4FFD9C59E0D_2B67698B5901C490_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(OCCC)C=C2)C | 4F76C1A3A2275C5E_6C9FE718EB49A3BD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(NC)C2 | A1DFF55D5EF6A227_F3FE66F0C5AA3776_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCSC2=N[NH]C(=N2)N | AEC5E1BE33595A71_B8A5326A4A48155D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCOC2 | D7D8059289FBD178_8F6564434C348D92_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC=N[N]2CC | D7E923492175CD5A_03CA577F1882D09F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CN)CCCC2 | 3B98A1BA457BCFDC_2F32BC6353A131E6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(F)C2 | 9B2450173DFCE5EB_4E6BC9720D4EEF46_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(CC)C2=CC=CC=C2 | A832DBF3D8C3A042_BAF23A502101182A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F | EF30C074DF41730A_C8601781B1254302_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CC=C2 | 94715A10F092EAD7_2843633FE70FA29A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC=C2)OC(F)(F)F | FA12D5B8DF08406A_39354D5E634576D8_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2CCCC)C=CC=C3 | C7396E390035B2DC_01B2B499F5728B1A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC[N]2C=NC=N2 | E0483866F43F0C9F_93E93129E4E0B3B4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C)[N]2C3=CC=CC=C3 | 452F765255A1A460_1A9B6AF81E740BF8_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)OC(C)C | F8CA01297576C41F_0E3025F0797EED69_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN=[N]#N | 3C8B7B52139CC605_B3DC65160FA5324E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)COC2=CC=CC=C2 | D1462D19C027B615_65D1E0E61A86210A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCNC | 9594B218FA97C231_9C0D3B4968163AA8_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(S2)C)OC | B5748C3F8B1ACEF6_17351CEBD80B7B5A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCN2 | 1C13C64BCF1369BF_B9139A067FDAA197_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CNC2 | 34CFF8416641E273_F185BD23DF90C31E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(O2)C3=CC=CC=C3 | 96F99A16D09B856A_83723C64896D7A8F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(C)C#N | 7ACCB5F0503A821C_2A52A67BAC1D82AF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CC2)CC3 | BA34D3EEE7601643_F9085246696AF31B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(OC)C2 | 4CDB46D9ABDF4FA9_79292AB8EEC48DCD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2Cl)OC | 8FC73839DA40AAD5_406896035AE780A4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CN(C2)C3CC3 | 7A9871CEBF1B7AAE_ACE719BBA26ECB00_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)CNC | 7CC6F932F3FD118F_3191ED40492B69F5_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(=O)CNC2=O | 47DCEF8E5FEA267C_D5FCDF1E73EE49A6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOCC2)C3CC3 | 9207B28758F73729_0ABEF145A6658F22_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)Br | 17DCBA6A1C9F4A09_704AB27E16317332_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C[N](C)N=C2)CN | FED219518BCC2D8F_FA6831066552C1DF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CBr | 33620DB3D6F3F4B5_525EA091D49B5C00_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2 | 2722B4D5E2ACF593_E096139FF82921A9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(OC)C=C2OC | DEBFA68AF3A8D99F_0F12305260458FF5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=NN=C3[N]2C=C(N)C=C3 | 1DDA8598A75F37B3_5D82AA545C5E2678_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)(C)C#N | F108607047A17DD3_EE04C19AC491A3D7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(C)C)N=CC(=C2)Br | DAC4EB195B84A7AC_A62BFDEEC87A1AE5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(C)CCCN2 | 9A09E2F97630E46F_663A3D3313230310_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=C(C=CC=C2)Cl | 18E27C9E8BDCA34E_54FAB7E9EA75BDFB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)[N]2C=CN=C2 | F09B5451FAB4D630_87E1DA657FF5088D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)CN | E96E6F902C9B03F3_DF0A1BA3EF2F7E52_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2CCCC)C=CC(=C3)N | 48E295580533623C_4811A71BBFBC2A9B_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCC=C2 | 9746323FFDB55F63_FBEDE1D08498960A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOCCC2 | F3459874FB32B436_D349D5FF139FE722_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC#CC2=CC=C(C=C2)CN3CCOCC3 | CDDD615958EFC868_4F771D4BD78AFD02_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C3=C(C)C=CC=C3 | BF7C3E4E28D350E8_2E80C07390119711_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)Cl | 59687158E40CBCF8_3C9035589CEAE47C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)[S](=O)(=O)C | 9939BA9C0FA238A7_6C569596E51DDF8E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C=C2)OC | 19558F8E7B894720_2FBB0D2FFA184F35_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)N | C018158CE5F3E395_A6BE1F31E989891A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCO2 | F9FE672E9E18DFE6_1D9C9FDB3C5043DF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CNC2)C3CCOCC3 | B8BC63DF155FE5B7_8C5BCC02568D0B1F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC(C)N | F3328BA82B1DFD4A_9EC7213989514F17_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC3=C2C=CC=C3 | 5DF6E1D28F07CE5D_71823660444261D1_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC(C)C)C=CN=C2 | EAACD8FFA6EC0872_9892E4C13DA6E067_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C(=C2)Br)C=CC=C3 | 8368EA72310A5D5F_EC84A6696F556EA4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC=CN=C2 | 0AF4DB05AD76A5F9_55558506373EAA5B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CCCCC2 | 5BE3BDFF6D99661E_B38CDC3E7AD8A32B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)S2)C(F)(F)F | EBB6574F835FFDF3_622858DB3920284C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC(F)F | CE6B0962E05A9378_207178CEAC94E1AC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(=C2)C)C3=CC=CC=C3 | 8B05A030AECA6471_96E41BE6748B564C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCCN2C | 08A173B57C61FF63_913E17BE52FD60FD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(OC(C)C)N=C2 | DBC4C15CB81E2D1F_F2055ED4E28D2045_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)CC(F)F | 30F897E4D179AA83_7DD6B8DEF2DBEDCD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC=C2)C(F)(F)F | 7E74A31F16DD2B35_85096B6D5296E9C6_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2[C@H](N)C2 | FC6AA05485F17B1A_42098FFD334A0798_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)(C)C)C=CC=C2 | 0646C82C82E27010_47133857158749F6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC=C(C=C2)Cl | B8119FD2D32FC9C6_34F8D256C8F0AD07_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=S)NN2 | 53C964906F2DA494_AF08DD351E565B58_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=NC(=CC=C2)Cl | 1650C4045021A10C_63E8CDF51862FA94_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC)C=CC=C2OC | CC5C3B72D279C10D_0DFAB4F383B2C211_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC3=C2C(CCC3)=O | 4104FF19F36FC566_4031F3BA60D454C2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCN | 12D009831FDCB4D4_6CE306785E35843E_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCC(O)=O | F1A4813FCD8757B0_4CAE033F658037D2_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OCC)C=C2)OC | 91958AC04C000DDB_DBAF99890AA2E9F8_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCC2=CC=CC=C2 | 591236841B439929_B4C70867C385E5F7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCN(CC2)C3=CC(=CC=C3)Cl | F757BAD0B178599E_6D4C77C100A61D52_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(N=C(N)N=C2N)N=C3 | B98ADA3FD17D07BB_0FE12F1F939916C7_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CSC=N2 | BD940BE6BD972E2B_1FE61DC35C7DFD7C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CS | 15ED8D4AB2019740_185403C70C55A4E1_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2C | BE561EDB0A6D5F7E_0BE3EFC2E238A487_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC4CN2CC3CC2(C3)CO4 | A6B18DEFAC09663E_AEA6301CA0EBDA39_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2C)C=CC(=C3)Br | FF1CD0F210A2CEC3_3688E89ADC9CAE89_6031_UN | 23 |
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