smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)=C)(F)F | BD078448155EEEF7_7DA31A3E16FCC05D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2)C3CCCCC3)C(F)(F)F | AF33DF4AE3664523_870FD36CD6CD19CF_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=NC=C2N)OC | 2E6C7ACF914FD2AE_5231740FF78A1BE8_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCN | FC063539EED6D037_F6CE7530929F79E5_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Cl)Cl | A65B3366399A7363_4051A5DC800FB065_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C(C)(C)C)N | E25D206F8E0C37B1_83B30911F3031A16_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(CC)C=C2)C(=O)C | 6D4960B4FB640BEF_B61AFDB3BA98BBCC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(C)C[C@H](C2)N | AD9395E27DB17CDF_38459E3057730FC7_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@]23C[C@H]2CCC3 | D428ABE07367D047_619252F34F329BF5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=C(C=C2)F)C(F)(F)F | 88823199230A1CFA_4570793D77438ED6_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCC=CC | 50042C892B763A06_7461BEF38B9A3F29_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNC23CCOCC3 | A52E5847D8320115_D01B9143BBE1803C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(OC)C=C(C=C2)[N](=O)=O | DF7C84522E81AD0B_C07CFB59BC1623DD_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC=C2)[S](=O)(=O)F | 587BC66544A9DAD9_BB84B9991E313C98_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)C3CCCCC3)C(F)(F)F | D83ECAEBE4142DC4_35A26496289F8DF8_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C[NH]2)C(C)(C)C | 4458EDB3DC3B2656_EA0A1DE16448EB6C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCC(O)=O | 3DCF17F81EBAA972_4A7E5F19D48F340A_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCSCC2 | DB7A204D0795CB04_ACE52BC6AC849B61_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(F)C2)C3=CC=CC=C3 | 30479DF9E1F16BFA_AB35034F83B02C3F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC(OC)=O | FB07A8B3FF3A7768_A1F468A5EDE5CACA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCCCC2 | BAE74E0BB67419F8_1F12E63E341D35C4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CN)CC2CC2C3 | ACFFD4C9CC067526_B4224E4EA535349B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OCCO2)C3=CC=CC=C3 | 1A0DF0CFBBA8F59B_C50CADAA1CD480D9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CNC2CCNCC2 | 39E19E639DF138A6_0F34E522D966AF4A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)CCCC2 | 00EA2F1324DB4333_5A7931C5B4372D83_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=NC=C2)Br)Cl | CDDE7CC9BD4852D7_2C9A97024F5F6427_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCO2 | 3076705D15532363_037F60AAA0256B30_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNC2)C | 3AEBA276CA6DD00A_3463D33B67F63EB0_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)Br | 00FF50D22C5CAB87_7450D9EC02DB7A00_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(S2)Br | 4430B64EB028FD75_35B70E910776B856_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC=C2Cl | BF564A8E86E182B9_E61FAFDDC40606E4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2CC)C=CC(=C3)F | 0937CE0471196685_CFA82C267A766738_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CCN)CC2=CC(=CC=C2)Cl | C4F20D8D3F169012_079AE9F226048A9F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3[C@H]2CNC[C@H]2OC3 | E9241A143D27126B_1E1E9FEBDDE3CCDE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCO[Si](C(C)(C)C)(C)C | 88DB62D093EA5C90_2D3D7E5B57CAE6F6_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)CCBr | 27C5BAF9FAC29461_89944D10D1FBBB27_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC(C)C)=O)N | 3EB38B386346D454_F6BD1F4E8F07BA3B_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CNC2CCNC2 | 11A35F2AB8C175CD_9660383418F83F33_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCC[C@@H](CN)C2 | 4766111F138B5202_C477A941E2118A61_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC[S](C)(=O)=O | 29EC729BB80E5FFD_8CE27136FECB91B3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCCN | 5026610A8C0D9F0E_909D218E890F75B1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)C(=O)NN=C3 | 0F84851737484B53_718E6FA4B1B08EF8_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=N[N](C2=CC=C(C)C=C2)C=C3 | 6617EF84C9822A5F_F4EF06D33B4C9A5C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)CC2=CC=N[N]2C | 60D6AB21188FA09C_E6CF5C46CA3CA6C4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[NH]2)CN | 7A0F9017BB15BDEF_BB674827AF7DC824_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(C)(CNC2)C | 20A81A5C1D75334B_92CEDF7C06EC4EC5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCI | 75D2D4BF06F476A1_17DCEAF00E3B89D1_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3C[C@H]2CC[C@H](N2)C3 | 34E9BD67C12865E1_55F590E7838EB865_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCCOCCCl | D26426332D952290_AB8AD5014AC9A125_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCOCC#C | F80569431F8B71C9_6D76F2543AF71EA8_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)F | 90EE547A0FDCC43F_51DE8DF082297520_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]23[C@](CCC2)(F)CNC3 | F3EA1FCB7EAFF341_66D5825C79CCE5BE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC(C)(C)C2 | 34538ED2FCF60CF9_C0A18B7E3564C7FB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(CN)[C@H](CC2)C3=CC=CC=C3 | 6090FB6A037640D7_6125F2B04CA21AFF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2OC(C)(CNC2)C | 6C1FF71B38B17382_7D5A24B2E7FB0057_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)[S](=O)(=O)C2=CC=CC=C2 | 69808BF3F0AB81D3_FEAE0D6B1606F0C8_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCCOC23 | 42BB5BE1D2766288_7ACD0338DD5875A4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNCC(O2)(C)C | 6C1FF71B38B17382_1F340A45A440C61F_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)CCC=C | 329126D3D79A94F5_1873ABE8F40A1228_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=NC(=N2)C[S](C)(=O)=O | 72B697B52D2357D9_3D1C7A1856CA7B8A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2(C(OC)=O)CCOCC2 | 8C3A71713E090155_7A8FBBF447F9FDF1_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=NO2)OC)Br | 86A2E41AEDC67F76_B314F83BDA06883A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COCCN2)C3=CC=CC=C3 | 790A8B758E3E4E1F_EFC176BED694EB0A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)(C)CN | 340026B486AD1A7B_BD46A7B2C8ACFCCE_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNCC[C@H]2N | E16B27B980EF6B00_500C4E929E86E476_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=CCCC | C9A5A18688FD6946_E4DEC81AACD0C8C0_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2)CN | CCB24A2BB1E80836_6128B1634889CD82_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC2C3=CC=CC=C3 | E92E549A09F7CC9B_18CBEB450DF157EC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23CCCC[C@H]2CNC3 | CC4A990131C24F66_46436AFEA1FF427B_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCNC[C@H]2N | 14483A14E330EC81_A9D8FE3892FA2A53_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C[N]3C2=NC=C3 | F0CA2AB96B3AFB20_904FD4D15FB94761_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([NH]C3=C(OC)C=CC=C23)C | 98FD3FE58B2C65BD_48F7600A64DC3B93_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(N)C=CC=C2 | 5825D433CC9D98AF_A5F47E0CE8E1F56F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[CH]=[C]=[CH2] | E4C93B2958CE6356_F0111D2D21DD5A8D_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC(NC)C(F)F | BE2D8ED102237E69_F028C645B1543961_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC2=COC(=CC2=O)COC(C)=O | EF132A683A6A0D3F_7CEFE2FF1D22F77A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC3CCC2C3)C#N | 90D5298E552BDFFE_099516D34171A27D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(Br)SC(=N2)C | E56D2C03B92413D9_0251BE1154475B02_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C(OC)=O)C | 008EF6086A47588C_0021979BB8957BBE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)I)F | D6C60CA29FEF227F_8F9CD79C91F3D578_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](OC)C | A4C6736DD29895BF_2A8FA1B8C9E2508C_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(C(OC)=O)C | B02CB00703D47EB5_2D8D3FF42488AFDA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(N(CC)C)=O | E72637FECD8B444E_620E3C3DAC69ACE4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCSSC2=NC=CC=C2 | A306B7AB8BB6BDF4_30FEBA9E39282B4A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2N(CCN(C)C2)CC3=CC=CC=C3 | 95C86239FCCDBEA8_16391E19AC7A886B_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C3=CC=C(C=C3)C(F)(F)F | C3C4535BD3C6E2BE_AE346D477160C8D4_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(C[C@H]3CC[C@@H]2C3)C#N | FC9FA4F0D3931359_B89F40BC710CD562_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CCN(OC)C)C | 767231C8219A8162_A0AB908523C4BC16_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2F)Br)Cl | D607C99F56DC591C_FD769CEC063C87CD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(C(OC)=O)(C2)CO3 | 960B02F1A0C13375_CD41AD7A7752E117_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(C)(F)F)C=C2 | 9027602EB0AF85C1_726A65528220BA35_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(C(C)C)CN | 70BB2E851E4BD3E8_06C85A2005EB9C63_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)CC3CC3 | 3D351E942D9D677C_88EBAD3B08819A45_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC[S](=O)(=O)CCBr | 43E8F1AC16C58B99_45B000C1EDF92C44_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2N(C)CCOC2 | 9F1E192F7F400CF0_EA0A9D22EEC71A22_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCC2=CC=CC=C2 | BCAF8421BE77D753_26531D0DB684C259_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCSC2=NC=C[NH]2 | 2E4F8F10D01B40C8_2FA4B8F3FDA7F769_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CC[C@](CN)(CC2)F | 5B9540CC7EB8BF28_D85263D63467A30F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2OC(C)(CNC2)C | D243572D8A4D3249_E28D8A17C36FC245_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CCC2(COC2)CC3 | 02B2F17666116D94_7CAD0861BF3BAFB7_6031_UN | 22 |
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