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]3SC[C@@H](N2C(N=C(N)C=C2)=O)O3 | 46D6CFCDFD3AA8BA_2DF4AA6855429403_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)I)I | 58D45E40332A0C13_A5848FB94844BD2C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=C(C)C=C2 | 1788149D361C2D2B_CA198CA54EE4E803_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=C(OC)C=C2)Br)CN | FA27822B47723B5B_FA303A04D7507EA7_6031_DP | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CN=CC=C2 | 58BCBBCAD69A3423_64200D1D86BBDAF6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2=CC=CC=C2)CCOCC3 | ED7108BB05A6D676_ABDC2CB1EAB62BD2_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(C)(C)C)C=C2 | 24290211A660FC73_7C669B027545050E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3CN(CC2=CC=CC=C2)CCC3(F)F | BDC9722E9111A0E9_018E5FCD7940CB61_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C=C2C | 885C2611842421E1_0B37FAA09E2696EB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC | 8D1461B1EC548ECA_09A9AF30357EE498_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](C)N=N2 | D12D2B3FC2542837_15542FEECDD46763_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)Cl)I | D8CB78622A83A808_B158EFD8EA7130A3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CSCCN2 | 8537EEB988AE87E6_5237638749D0787F_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)CC | F325E22B4F90741F_E0B12BE28BDFC0E9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2C3CCCC3 | C6AD0B0F2B972346_36B8C6F420DB1B0B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CC2(COC2)C3 | D89C05DCA8BB1421_6F1D9ACB3BB92E4D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCN3CC2(COC2)C3 | 9979ECD166E49284_E8DEE8CB33EE0AF2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C(C)C)C2 | AC06919A13E0550D_3945A4517DFD15C8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)F)N3CCOCC3 | 881D2F5982041679_FEDE36ABAFE3E9E5_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC(=C(S2)C)C | 49B7E5D31A7F0058_6CB2359A4D615196_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(SC)N=C2)Cl | 3DF1D0F089D98ED4_2EE423A6F7890479_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=CC(=N2)C | A0CDAC8502B9501C_ED89554B45474B8C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3COC2=C(C=C(C=C2)[N](=O)=O)O3 | 505EF26DB5E713EB_82CB2418AB9D97DC_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2=CC=CC=C2)CCCCC3 | F74D0061409ABDD6_F39015C0599013C9_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C2=CC=C(OC)C=C2)C3 | A6243B546244909C_A5C5E35C959CE7F3_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2CC2C3 | A3EE38D450756E93_7FFB142C59323176_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CN3CCOCC3 | 7D18BFBC050725AC_C9C5C973673FD5D1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CCOC2 | 86BE45CCBCC14309_B1753CDE2A0441DF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)N=[N]#N)F | 35EBFAD7EAA0003C_355398D856D99B1A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)[N+](=CS2)CC3=C(N=C(N=C3)C)N | 9175A0EDE291B45A_8C61CB54A41AFEA5_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCC2 | FE7AEFDDF0A999CA_D82BA7920F49F8B2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=C2NCC3 | EDA5665F5BB3C322_66DBC1077A423373_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2=CC=CC=C2)CC=CC3 | D0895F85A2A3D646_16FA8ADA6BF11E51_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C(C)C)N)CC=CC2 | 554BDE2F7F35CEB5_6E3FE7AD2110700E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CC(F)(F)F | 029F5818013688C0_E918CDA9E552B961_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C=C(N)C=CC2=O | 3081FFCFB41DE891_62BE316EA76103A2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC(F)F | CE6B0962E05A9378_FBABCC88793D9F61_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(SC)N=C2Cl)Cl | BFA96E41D663ACEA_D63AEBAF1FAA300D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2CCC2 | FC048ED699F24A7F_36FC1474192EE2D1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=N[N](C(=C2C(OC)=O)N)C | 553C4FBE73AED121_D6B7E57DA56D023E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CC2(F)Cl | 55B65794F88C270E_B472E785DBAC7793_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2=CC=C(N)C=C2 | AEFF62BA4D9877C6_75D098B0F737AFF2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)(C)C)N=C[NH]2 | A724F68C25413AD8_9FBC649E9EFEF920_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NS2)OC | 09BCDB8C08A10270_10295ADA37319346_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=NC=CC=C2 | 7ACF243ACDA832C3_A0F5ED5E47B762DA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)CC(F)F | A3DA34BD189878D4_C575407379F7B213_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC(=C(C=C2)F)C(F)(F)F | 72930A62F8C36E98_98B5FF6C9B2F98AD_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)OCC3=C(C=C(C=C3)F)F | 740C9A8BCCBF3333_6345A261A09926E3_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)C3=NC=CC=C3 | 01E7F1C0BED864EB_665D6E4D0BCD631F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)[N](N=N2)CC3=CC=CC=C3 | FE8E45BAAE41F117_32050A149C6D21A7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CC2F | AC4F8F92AE429BA2_6A30C21A73502B39_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C([S](C)(=O)=O)S2 | 6FB04101238A60FD_9C19B3F337B3E988_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2CCOCC2)CCC3 | EE3C6B0278E3A10A_DE8F6BA7C040C684_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC(=C2)F)[NH]3 | 17A974809B4AFE1B_CAD5E5EBFC015992_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC(=C(C=C2)F)F | 10CFCEEA3D24AB30_66C488C6AE712921_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC3CCC2=C(C=CC=C2)N3 | 45DB2DEB2221793B_D189EA1F2ABA38DF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C([NH]2)C3=NC=CC=C3 | 06ABBD72946EF5DE_451ADC8FFFA74DC1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]5C=C[C@H]([N]2C=NC3=C2N=C(N)N=C3NC4CC4)C5 | E406E84C23DD3E43_4683526E3D71664A_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC3=C(C=C2)OC(F)(F)O3 | 5B78DB23C27493A8_CA1B74697E997520_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3CNC2=C(C=CC=C2F)C3 | 755E6694341949C7_D97CD77DDBB300F5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(CC)C2=CC=CC=C2 | 596D566FB514308C_580558B0A384495E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C(C)O2 | B5DC83D679A529B4_B255BC38C02C162D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)C2CC2 | 564AB00213BA82A6_E34E82EF3ECA447E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC#CC2=CN=C(C(OC)=O)C=C2 | 7932B288C4FF4C03_89E0B6A1E827BC93_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=C2OC(OC2=CC=C3)(F)F | 11549C8F7D43B59F_D2E4C6446B68CEF2_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(C)C[C@H]2C3=CC=CC=C3 | E5C6B0567AF3203C_E5433028C45AFD19_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=N2)Br)Cl | 62C6703C35154380_7F0280049388E9B4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=CC(=C2)C(C)C | A54517059E9CF99D_356C7EDF5993F844_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOC2)C#N | 22E88CA609A4A4B1_A06F72031C95AF00_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCN)CCC2 | 4265C795084E78FA_ACA438BB2C4338E4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NOC3=C2C=CC=C3 | 9ED85AF15E2D12EF_6D3C61EF2B8F57B4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(COC)C | 48D6653A323277F4_719DDE19E21E6490_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCC2CC3 | BD2CC7F411F352FE_887D0AC033E23216_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2[C@H]3CC[C@@H](C)O3)C | B692949ECB002594_C852DB922102005B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(OCC(C)(C)F)(C)C | 2D0BA03DDC9EFEF6_F180ECAAA3246CDF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C=C2)OCC(F)(F)F | 47A742E795F80C1A_B1D0D52C56C983FA_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=NS2 | 035F905C27C3BFB9_F5DC14FC96F456DB_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)(C)CN | 4C16CE93B7D4C945_CE46AA0F67816F48_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCN(C)C2 | A9C706E3808895E4_7B34D74332ACDF8E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(OCC)C=C2)C | 0B72ACFD75719F1C_377CE8452E23FC73_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNC3=C2C=CC(=C3)F | 2A7375B79A57E3E9_0A963733B152BEA7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC#CCO[Si](C(C)(C)C)(C)C | 84F4995925147014_6FC414F988014352_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4 | 2EACABC73DC980F7_F90C1740ED527214_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(CC)C)Cl | 58BC2CB2289DAE07_31272EEB79E54546_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NS2)C3=C(C=CC=C3)C(F)(F)F | 4F4B5DB331D64A64_243B7E02A8962035_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C=C(C=CC2=O)[N](=O)=O | 2EE76BF95B0F1C93_37B3CCD2702BA06A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC#CC)N | B4CC468B9F9118ED_FEB8975CEDFB1839_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCC2C=C3 | F8CBD9A62F41EBCE_AE3AC37BF532E514_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)OC(F)F)Br | 3DE58B2652808E0B_3340E37A0B3494B8_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CCC3=C2C=CC=C3 | DB90BA475E7A8ECD_82BB8E43D632B5FE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=C2CNCC3 | A45AEA9D6F29BFFC_56CD7761F4466F18_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(=CC2CCC(C)CC2)C | 4FD4DBF6CAA20CC1_BA711084AEBA6EBC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2C=CC=CC2=C(C=C3)Cl | 85CA873BFBBB93D7_F704A82138CE49BC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC=CC=C2 | 474D0DE750E9533E_83B345234D864E38_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=N[NH]C(=C2C(OC)=O)N | B810E0A024F9AE4E_FAF50E0DCA7DB7D3_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(NC)C=CC=C2 | 5F0E62788B59417D_A4394140A18A21FA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=C(C)C=N2)C | 7B12B0E149471B58_2A46C02552A65EDB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(CC)C)N | 8D1101A04783FE75_5EEB27664F419CEF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(N(C)C)=O | 28A550D98E2A6D21_E035C7EEA953B864_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)CC(F)(F)F | 6218D082902F5645_590DF8E25AF798C1_6031_UN | 20 |
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