smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC2)C(F)(F)F | 66A66C96ED50F3EE_9F69C81CD95F846A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)Br | 8BB2D5EDCA15FF90_8D74DBB26EA643F6_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC=C2)C3=CC(=O)CCC3 | AD4D9C2B552B2EA8_3E9014B531DD7F2F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3=C(C=CC=C3)Br | A58B6E5AE058C580_F76A2BB856134F2C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CCNC2)C(F)(F)F | D0ED7905CEA80BCE_3A5A12F9F18FF355_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)C2=CC(=C(C=C2)Cl)Cl | 71DF723FAFEADBB1_2C06FE88C59ACCF7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)[N]3C=CC=N3 | 66982F09ED83198C_3B4102B64EBE38BF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)I | A7A0E6BD7D919F50_E4021D2A5A82A508_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2=CC=C(C=C2)Br | EDC08ED3B74BE14F_544C1B9480A57520_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)CC3CCNCC3 | 881845F8DC0A57F3_B1ABA4415F861F72_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=NC(=N2)OC | 3846ABE19295DDCF_7951F32730B562C7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C3=C(N=C2C)CC(CC3)N | EAD04831DEC1ED0D_21B426C7AF20B761_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2CCC2)C3CCC3 | 1875318520B993D5_B370065214A047D0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)C(C)C | 50DC2F7626D656D6_8DFD158B8B40592D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCC(C(CC)(C)C)CC2 | 68B46C2D6DFC0B1B_07CA08F90B81DAC5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN(C)C)CC2 | D54F49978C56C584_893F50693D32FF10_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCOC2C | DCE61B56BE85EA2A_8706206E7A4EEF2D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CNC(=O)OCC2=CC=CC=C2)CC3 | A952E90F5A587C05_50991E280A3F0D93_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)OCC(C)C | 5CF5EE0C18BA0296_4098F36E22028255_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C#N | C0AE644ADAE5388F_67C5A3419C7384D5_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=CC=C(N)C=C2 | C824A0CBC7D5E1F1_6E32558C707EC982_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC[S](=O)(=O)C2 | A3AA8F8309024510_8F47869A00625F45_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C2)C3=C(C=C(C=C3)C(F)(F)F)Br | 16810B57E8B638E8_FDBFC1FE6468F572_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCC2NCCCCC2 | 6862BCE9A3D9FD1C_C3E36A80DF56DA6B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CNCC2=CC=CC=C2)CC3 | BA8F858B11A56BC6_F035CF0D66493C78_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=N[N]2CC | 863013FE2E351338_62D7A1AD56D1B137_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C(=C2)C3=C(OC)C=CC=C3 | 34B8358F727D1E46_818D3E692A736B95_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC2(OC)OC | EF4EA8C207ED6A94_B9D96BB7A5444DF3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=C[N]2N=CC(=C2N=C3)Br | A132CBD12BE325DF_2653B0FB38DA18CE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)C)CCNC2 | 4AF0CE30CCC52717_4EDFEB7637E8CEF3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC(=C(OC)C=C2)OC)CN | 60049AD2D8C13BC1_282B81B17ABBD1E9_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCC)CNCC2 | CA1DE066C325EE56_EE9648C0A57B9F88_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC(=CC(=C2)Cl)Cl | F57BEA7EF00B549A_840E6ED87E466146_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2C(=O)CNC2=O | 7581D1AF4E664BA8_5AC9E6141AF4122E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CC2 | B074C028290D2640_92314335A3D788B8_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CC2 | B074C028290D2640_767B4260A7213B52_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](CCCN)N=N2 | 52785760F7A58DC0_83DFBA3B45E4BC7D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C24CC3CC(CC(C2)C3)C4 | BF3C9166E0233A36_907D2D78C1AE6E95_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNCCC2)F | FBC87B981535B6A8_F37732DC88D09487_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCC2=CC=C(N)C=C2 | FE99E603C56F6633_7E8EB33F4E8383E8_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)N | 136BE394B232686D_BA5D5047D599D90A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCOC2=NC=CC=C2 | 2A8E373F442EF89B_EEFFBB8BF28CB5DA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CSC2 | 0EB927F843780088_CC02B99829436E42_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCCCNC | D33E280EEADB36CE_05AEC2B5E7B0C320_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCC=C | 1A58984F7DA56063_59D06AF5953C06FB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=N[N]2C3=CC=CC=C3 | 43D16039C71A8DE8_DA927650E19F264F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2N(C)C(OC2)=O | E3B6C9E71FBAD8C2_A596D2D8F28CDAE5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCOC2 | F5E1B0B9D39BDB07_F24E21A67BBEED2C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC)(C)C | 8C75CC09D5156AFE_0EC5CA9EC23AF758_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C(=C(N)C=N2)N | 09B4FB5A04FAB419_52B9278ABDA4DC1C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(OC)CCC2 | ADCDF23FE396D803_ED9FBF609AECA31E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC=C | 8DFA8CFE607DFA3B_20F322AB10B6A674_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=COC=C2C | E750CA95CCC6A4A6_EE8CFD481C3737F9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)C#N)F | 973BCC6E1C7817FC_72AA4330AE51760D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2ON=C(C)C2 | 6C45BF3048F15CFD_868C966DC2A1B8CB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=CC(=CC=C2)Cl | CCC18C20EA636885_D223E6F3FE5D3B4A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(CN)C2=CC=CC=C2 | 2CF9F80FCA38D611_F91A8111130A2540_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC(F)F)CC2 | 37E31F61F5188615_3C598E17ABC51B28_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=C[N]2C=CC=CC2=N3 | C7F2385ADCA23135_270A983EEB1D6930_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(NC)=O | D436CC7BB8546AC9_957FE5F2CB57B52F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(CC)C | 8E3ACE8964F2C908_1B5A74D6DA351173_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)N=O | AE4AD34B11CFDD8C_3B309B4B70020F47_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CN=C2 | 4297E0AA11AE5603_3E8ABF5B511C2F2A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Br)C(F)(F)F | 9A28C46A115EBC44_8E01CC618F693DC9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CN(C)C | B490C87E72B423AE_3B6D0B57CC9893C2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)C=N2 | E839E09CF68760DA_3A89D26A3BD6261D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CCOCC2)C#N | FC20E02E7C074E32_C50D0EB7CF130758_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C[NH]2)Br | 4117AABEB89BFD46_AB59D37D0C420805_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CCCC2 | 2782246183E391C9_5ED61CDB675EC05B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2CCCOC2=C3 | CAD2B295901678DD_09BD1712B99250D9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC[S](=O)(=O)F | 506407E5FFC7750B_66C662578301867B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@H](CC2)C#N | 30266273279A5AAE_9FA923CBD6409078_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC(=N2)Cl)O3 | 24723CDCA3BAEA2B_B9E0D870EC90802C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC=C2)N3CCCC3 | 8C1CEAC92AC03F0D_A78C17D17A8287B4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)N(CC2=CC=CC=C2)CC3=CC=CC=C3 | B9A545B5C335DBD0_C8EE459E6EC59EB7_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](CC)NC2=NC=C(C=C2)Br | 7E26A7D2D34051F0_E5F84BF83D02D104_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCNC2=NC=C(C=C2)Br | 3ED019AD692ED8D0_07EE5DCB950839D7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CN2CCCC2 | DF72F20D0E1A8E41_F55452D99ACB4165_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CN2CCCCC2 | 125CE5A30E43F37D_FE61549B8E30A180_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C)N=C2 | CA680142E4654276_E8ADCC76214D7F8C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCN | C65E74594106892B_1F60C163638634CF_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=C2)C | 692547928E7675DE_E87BFC882184685A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC(=C(C=C2)F)F | A0B2DBFE5F09C97B_1EE74859AA62A390_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(CC)C | 93425BF668A7F824_6599E28A741424AE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=NC(=C2)Cl | 1E53681CB17EC162_739E9E55DEE16669_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CNCC(C)=C)O2 | 1370643B2125C2A0_3D8B953FD222FF2E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC2=C(C=CC(=C2)C)C)CC3=CC=CC=C3 | 0245E1E6BFB1B3F7_ED97535F7A484167_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(=C2)Cl)Br | 9F0573AC0520C732_CE27FDB4E201E437_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCF | A346F10788798CA3_6EEEDC9504673AC4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCN | CD1F1ABB9FA2FD23_32B4B2E7B23943EB_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(C)(C)CN | ED3C5AE157B058B7_4218BA0C383169D1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3C[C@H](NCC2=CC=CS2)C=C3 | 8845D394AC587356_0543551D17AEC382_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC3=N[N]2C=CN=C2C=C3 | 0FD783E791D36C92_6629D1D030DF2604_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2CCCO2)CCC3 | 3A851A24825B0AE4_7C917E0BB615F156_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(F)CCOC2 | D3561673BEAD08C2_5647125DCEA505EF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C(C=C(C=C2)F)C(F)(F)F | 08714EE69FDC8346_E4E0B7A35B7504CF_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CC3=C2C=CC(=C3)Cl | A9CAA21F6DBE98BE_3419CADA9A90F7C6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=N[NH]C=C2 | 19B641D904F41CFF_72EA50D70541FD82_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC#C | 4BBEDF870FB5C1E4_F283C736EA31583B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C(N)C2=CC=CS2 | A8F48169B165A504_00A327D9F807C723_6031_UN | 22 |
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