smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCSCC(F)(F)F | E02D2D474D4EBE51_62359CE2D119E48D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2CC3CCOC3 | 30A300579F87F8D7_8ED12DCFFB0FC39A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C(C2=C[N](C)N=C2)C=C3 | 25A783DF0AE7A29D_47C4FC770A7E847D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)[N]2C=CN=N2 | 5DDD562B00C24764_F1EA60A5AA0BA35B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCC2)C3=N[NH]C=C3 | 74B01AF0A9967FBF_F03C7F79D00AF398_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOC)CC2 | 47096079692918E4_4BFEFF178029E641_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)N=CC=C2 | 570B6FBB8FF1FCE1_3AEFAA91C1666109_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C(F)F | FD9CE058791DE3EB_91FE5177C06D27A8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(S2)C3=CC=C(C=C3)Cl | 201AEFB756FAA93A_7F7B22F83FD7834D_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)C=CC(=C3)CC#N | 924C2669A37A9097_FBABDFDDD415F395_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C=C2)Cl)F)F | C7B48997B2333C74_42F9669715234003_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C(F)(F)F | FF8B54168AE8AD23_D6B8AE4CE81F7F0D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CC(C2)(F)F | FC0BFD825D3C4009_50090C6934911278_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=C(C=CC(=C2)F)O3 | 39248DD39F111CEA_22BDC190507EEBBB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([S](C)(=O)=O)C=CS2 | F8DF312CEE65C2BF_3FCE1609F020F3F6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H]3CC[C@H](C2)N3 | 53456B2DB5193E64_AF7B0B692C383101_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(O)=O)N | D75897F69C98F5A0_EC0807E3371B608E_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC(C)(CN2)C | 3E99C40F73FA785A_18DC500AF4363F9D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCC23 | FCB076907D7F1BED_3807B879D7DD87BE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3CC2=C(C=CC=C2)CN3 | 26F7CAF67BFFE32C_19A8A7B22340F3AD_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCN2)CCl | 714673B440D3E98F_316FE014BA1ABB28_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C(OCC)=O)(C2)C4(O3)CNC4 | A3AED55FA51F4E2F_3784E83B19AE2C1B_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@H](N(C)C)CCC2 | 8D9A7F9FF99E0701_4659C48135F02F0D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)CF | C78ED19B53F9BABA_389B4FB77A93DF57_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23CNC[C@H]2CCCC3 | 78D96111DCBA6B1C_D4D97958BA6A64C5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C3CCNCC3 | 463153F4B5EEE185_0AB0EDB0A421E0D5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC(=C2)Br)Cl)F | BDAFD59CC8A1A071_DC3534D2FEFE237D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OCCCCC)C=C2 | E5C50C1B24315C58_30B8FEDC2BAA05B5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)SCCCC | F535802DD6CF70A5_C3C2B57874F14465_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(NC)C=CC=C2 | 4C5D39E520D3125D_4D6541BAC18ED4D1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)F)C3=C(C=CC=C3)F | 14778D4906CFDCA1_2DA5AFF26B87FD8F_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2(CC2F)C3 | 4FAC270373A09AD6_07F64521276CCE97_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC34OC2(CCNCC2)C(C3)(N)C4 | ED6B437C628BD44A_2FA8D4B543075FDE_6031_DP | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC23OC(C)(C)C(C2)(N)C3 | C6980EB0DF0D95E8_8D4251F7B81F18D3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)[N]3N=C(C)C=C3C | 121D12931C2DA96E_819C02667D019B21_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2=CC3=C(C=CC=C3)Cl | C15B3D76D08102DD_66A199999E615E3C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CC(C)C)C=C2 | 3935C7F2BD1D6F7E_F6981A52F56FF808_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC(=C([N]2C)C)C(C)=O | 7EE45F624CF932E3_74BFD26464EB63D6_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C(C[N]2N=C(C)N=C2C)C=C3 | 9245A92B2D3FA232_6F3F1F546EB2A75E_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CNC2 | C244FCDAD1B66931_0A75C2393EFBC4CB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[CH]3C[C]2(C[CH](N)C2)C3 | BE21FE3F1CE7824C_3BD164354270030E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)C(C)C | 6CAFAB1E7B67ADE1_805929EACCF0472F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C3=CC=C(OC)C=C3 | 10FCCB571C52C4C2_08DE17A61177A351_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H](N)C2=C3C(=CC=C2)C=CC=C3 | B42013811E0E9B2B_992E5AF67CAD7B2C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]3C[C@@H]2C=C3 | 397ED1EBC52BB2B3_5F6906B27051B637_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(O)=O | D9C20D3F585F8073_5B282F1670449C91_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2COC(CN)C2 | 27E3DFBEDF06F786_B90AF6CC9F7AC8CB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)C=C | 3379F7F667CE76B7_7FD04489C8475AFF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(N)(C2)C4(O3)CCOCC4 | 4C3B7B4C5752DF58_646B0B103A1E5E66_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(=NO2)C3CC3 | 42EB5B49C499BF54_8580B5D489C37E7A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=CC(=C(C=C3)C#N)F | 6DE0878BD3D10B5D_9B7D999FF42A0336_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)SC3=CC=NC=C3 | 8537530EBC819CB7_B72C651DE2542FAF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)F)C3=CN=CC=C3 | A8485F8998198528_3F4D7334D38EAD49_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3[C@H]2CCC[C@H]2[C@@H]3N | 1B1C04A1CE04BA30_874C9A9540BA4A49_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(CN)(OC2)CCC3 | 0DB5BD7639A16639_6D27DBA87F617F8F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CCl)CN(CC2=CC=CC=C2)C3 | 91AC0EFC8477B2F7_C8C0D4074C3E312F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C)CC2OC2C3 | 685A938662283958_F366D48A7C4B1346_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(N)C=CC=C2 | 8E6EA45C0C66FC9D_F7A49CF0D6CA089C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(Br)C=N2 | 758E3BC10F825B9A_9938145FC61972F1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)F)C3=CC=NC=C3 | 6FC52FC11B0244BA_60B6F833A01167A1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=C(C=CC=C3F)F | 70E6DB76B33260D4_61B57F207375A57D_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=C2OC(C)(C)C3 | 235D8D8E5542B22A_D2CE31961354B5F6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C(C)C)C=N2 | A6BA04D76FA97AB5_53A8849CB4207F8E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N]3C(=C2)C=CC=C3 | 8760A62875E88E1C_905B4377286966E9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=CN=C(C=C3)C#N | B4C1AF020E8E5C3D_635A691762275FDF_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)F)C3=CC=C(C=C3)F | D507E334BC541911_7B25544CBAACC2BB_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(OC)C=C2)C | 18B95C8235EB378F_1AFE415640BABC10_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC=CCC2 | 8AEE72C34C02470A_504E5A9FE8AF271E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=N2)[NH]3 | F4BE2D219D74BCF9_C7178627E1D9C23E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)(C)C2)CN | 04D692EC7684F435_94F373F68E1482AC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C3=NN=C(OC)C=C3 | 5A677AE1BAE0A4FE_59093C0012932552_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C(OCC)=O)(C2)C4(O3)CCNCC4 | D1AB557129C44EA3_27FEA9C0C124E6AD_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23CCC[C@H]2NCCC3 | A7CA327E8A0C5D21_6254FFCF60D06581_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC=C2C(OC)=O | ADFC22EF3713A06A_8AC4301E9E0A1EBA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2OCCC2C | 7D0B6B857317E2A9_86676F9A7557329F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3[C@@H]2C[C@@H]([C@H](N)C2)C3 | 1DA241459CC106EA_1700A101A8FA309A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3OCCN(C2=NC=C[N]2C)C3 | 19E4F97355AD6B23_11581B9CEFD86151_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC=N2)Cl | CA647AA4EA57BDAC_487037BE2EE36378_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C[N]3C=NC4=C3C=CC=C4 | 00810C6D0819E1E6_00B90C6B01AE3449_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC(=C(C=C2)C#N)OC)C | 25D8E5C99BC8D1C1_CFB5CC3A3885D17B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC=CC[C@H]2C(F)(F)F | 08942A2D42316672_6C3F715EA22AC034_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC2C(F)(F)F | 555DC7B084A4791E_AD19DDD3F0BD268B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[CH]2C[C]3(C2)C[C](F)(F)C3 | 3B35C1F2291810DA_A371DCC21B6FE171_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCO[S](C2=CC=C(C)C=C2)(=O)=O | E2ECB4877ACD40A4_222BA8EBBB311789_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=CC=C(C=C3)F | D73D9A392064D0AC_E2F36D54FB63F8A1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)SCCC | 37B7DD735E68B83C_DC1940E2F73A957F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCC2(C)C | 6689541C17C85303_A13649F0D3B3EB01_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C#CC3=CC=CC=C3 | EC68FD624EB2FCA9_FF5203A22701B00F_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(SCC(C)C)C=C2 | 93026583D8F169BC_CF038B50D79485E1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3C4CCNC4 | B4F84C9A64BC242A_C234BF1C0E097154_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(C(SC(OCC)=S)(C)C)=O | 5FA799FC9E1BD1B8_3EB62703F60089CF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)CC3=CC=CC=C3 | 0C7F47B5150C5B4E_AFB5BD7AB7F7BB44_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CCOC)CC2OC2C3 | 5E3830C79BCBE69F_92F796FEE99E0215_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C3=CC=C(C=C3)C(F)(F)F | 5574EDE85029F9D2_BA046DD6DD0A18FC_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC34OC2(CNC2)C(C3)(N)C4 | B0159B6FB038B80C_ED38028BB0A1642C_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[CH]3CC[C]2(C[CH](N)C2)CC3 | 5439B5AC89540C96_41DE9EDA76395A33_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)SC#C | 40BEB84FAD5693C2_2CC023E971F722EC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=CO2 | 3E6387B04C955F03_6AA32AD102543ED6_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C(C)(C)C)S2 | 8160676E759DAA70_A7CCE9F14C6B8814_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCC2 | 3A597194E79C951A_36501A5872DD6A44_6031_UN | 18 |
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