smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=C2N=C(C)O3 | ABDFB0F0C8248A7D_B256ADEFD4E49306_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCO[Si](C(C)(C)C)(C)C | 61F941F2D71580A9_E0107C3C108C845E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC=CC2=CC3=C(C=C2)OCO3 | 0040D69106576237_C2E2B9728F5325FA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN([C@H]2CCN[C@H]2C)C | 435B007BDB3D35E7_E25F1215D6654CFF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3C2=C(C=CC=C2)OC4=C3C=CC=C4 | 329BAB65E6E88729_785B3FF21D93B02B_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC=C2)F | 5C55767DD0E96C10_F60DB781ACDA71DD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)C2)C | 931AE39FC8FC5107_CE4DCB731B56F358_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC(=C2)COC)OC | 71C0DF0C0A6E1336_821A0C4DF9393972_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC)(N)C2=CC=CC=C2 | A345E5B00F720BF0_125DAF93CC2517BB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC3C(CC2)C3(F)F | 7AC7CED2A7B924FA_47329D1FB9073653_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(CC(OCC)=O)C=C2 | 9ABE293C4D9DE1B4_99280CEE5C8E803E_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CNC2)C3CC3 | 95E87A3370E5B32C_22109B93C92EE5DF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2CC(F)F | 94D41644F636BDCD_03FEBC1B97B3C7C9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(C(NN=C2)=O)Cl | 8498850F5F691B5B_20C5EEA1A399F938_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCC(F)F | 63127BAD384632B1_91E85CF3F1AE0FEC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2I)C)F | 6A7112BB205E1AFF_57299873FBC98F27_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C=C2)B(O)O | 6DE3780D54FD481E_42D3EA344D516DA2_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CNCCO2 | 6BD449FAC9D977E6_24F9D2A982B5C87D_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC[C@H]2C3=C[N](C(C)C)N=C3 | 0ABD44BC6574514E_92C8283BB4C66C55_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC(=C2)C)S3 | F3CB6B18A0EFED70_9B1090AA8D0E2EA2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2N)C)Cl | 4D6C0535639ED07F_1B84CFF3241DD283_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CS2)Br | ECBC4E90424EA4D9_18E7BAF488F0248A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC2=O | 9617F175F670B34D_B441829A4AE20456_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](CC2)C3=CC=CC=C3 | BE495F7845B6E875_72735DDEEDEA9AFF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@H](CC(C)(C)C)CNC2 | 722F61F50571954F_BEEBF674D5E99BF3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCC2)C3CCCO3 | 931A8E18598BC4DF_54D3C39E507F1A6E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C2)CCO3 | 72F1EFC79EB654F7_EFC26618C20027E8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](COC)OC | 16F94C6A48F331AF_646BA005E3239601_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC[C@H]2CCC[C@@H](C)N2 | C53345D332AAD4B5_9F4C8E92E37126BF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(OC)C=C2)F | B6C3D50D38676102_EDE09F35FFAAA549_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CN(CC2=CC=CC=C2)CC34CCC4 | A4F625940A81EDB7_F6262987E7F6F0B2_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CCOCC2 | 503BA684F018D20F_E15B15321CF43350_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2COC(C)O2 | C1C3E8D5DB4BE9D6_45A0CC9EBDA01BF4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC=C2 | DCEC3843D246D9F9_8FBDAF9BE2EA6801_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)(C)OC(C2)(C)C | D77B5CD24DE12A09_048836840E1431F9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(COCC2)S3 | BA7F93F4584BACE6_94E2229BD20B0262_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC2=CC=CN3C(C(=C(C)N=C23)CC4=CC=CC=C4)=O | 74CC4E5D54E453C7_E1FD601B0512AF4E_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC=C2CCNCC2 | 85E477CFAEE388C9_21412D80BF5C0CC7_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(CC)N(C=CC2=O)CC | AD90A9290C3191AB_C81DC1513EED24A1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(F)F | 1FF66515DB812895_1E0AA2A7027B82F9_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C(C)C)N=C2 | 65B7294AF5F4627F_D777C9CF4851AB18_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(COC(C)=O)OC(=O)C | BF678DEA97F4CD32_5B759E27DF074536_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3N[C@H]2CCCC[C@H]2C3 | 5D1A5D1F8BF39174_9C587AA71639CC6D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]N=C2C(OC)=O | 0AECA834D33BF26A_95B8D7650DF6865D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCN2 | 92CD85BDC23E270C_8B10F1D8306F5D0A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(C(N)=N)C=N2 | 56FC2F0F1377122D_C27C8F0283C8CCC4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC=C2C(F)(F)F | 5C12BA26E03FF943_42362A6E34A8A54C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C2=CC=C(C)C=C2)N | EE9B8899E42EF420_E1C015E6543996F7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N)O2 | 56C8452A322A9166_CBE6D19C072377E1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC4=CC2=C(C=C(C=C2)OCC3=CC=CC=C3)[NH]4 | D9A53BBD2E770B2D_A01050C80CA5676B_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCNCC2 | 2D68C84424EA78AD_EE52F0F4B48E012F_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CN=N2 | 9F09F85EFAAB955E_BFF1B4B27E4DEFCB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC(=C2Br)C#N | B66A2636A633B165_E47858AEBDC5E67A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(C)N(C=CC2=O)C | 2715958828906B60_0ACAB05F56998010_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@@H](CC[C@H]2C(C)C)C | 754A8236E8B4124A_9F6BCE31A0C65914_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC[S](=O)(=O)Cl | 3C123B8E8B672D0E_C0FD4554AE41CF9D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCC(N2)C3 | FC03DB499102EFA6_A0F3336B490FA659_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2CCC=CC2 | 9FA7F293369F9EDE_A9E0178CD87BCA14_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(OCCOCCOCCOC)C=C2 | 72FB5FD66B30DF25_A65C61D83DBF0274_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(F)F)CCC2 | 29AC4E8B0C3D3616_4BA9C11639E681F4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCC3(C2)CCOCC3 | DADBA969C62F95A2_85F05521F011399D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CC=CS2 | 6A336D4A74E34A23_C70A43F9F32828A8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C3SC=C[N]23 | EF5024BA16A1DB35_99AEAA1194C2A3E6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=C(C=C2)F | 367267367523A57E_2C5F4FCA15C55462_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=N[NH]C=N2 | ED41A94EFE2B7C4A_56EE257EE4E044BF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CC3CCC2CC3 | 9F57478BD1DC8E3B_E336A56F4C92DE45_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC=C2[N](=O)=O | 464EFBB81C670207_A232AE431762F725_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)(C)C2)C | 70594A2E84C85782_BB57B21EBA089895_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C)N=[N]#N | C36F6FB4E3A852F1_F3D14A51186D5F20_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN(C(OC)=O)CCC2 | 9ED00CD8D300C152_8F9A9B1551E6AFD6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OC)=O)CCCO2 | 66FFD5D1CE4E94F7_FAA07960EF6D0F03_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CC(=CN=C2)Br | 331D4A854A0B03FC_32951E7F0F850D40_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)C[S](=O)(=O)C2 | A1E7F65E7252D63E_F471B7BD299E23D0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C[C@H](C)O[C@@H](C2)C | BEAB3AF74AD5DF59_69E10E44C735DDAC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCN2CC3=CC=CC=C3 | ABF6DE029C012504_90458FD173734664_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC(=C2Cl)C#N | 52DEF9A0A01D0E54_7DCA5DA73089183D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3=CSC=C3 | 0063A53F008F78E6_8BC0F107D8BD4AB0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C([N]2C)Br | EBDF218DF96E821D_5EF213AB5DF165B1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C(F)(F)F | D80EDDACDF511CBE_C6BF127B07A5C6FF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CNC2)C3=CSC=C3 | 29FEE1591B390C60_49BC0783CB301F66_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](COC)OC | C2A5BB2A27EB76EF_3A079F096D89A540_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C[N]2C)C | 5BADB9DCC707E7AA_D9DB7162753E3742_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CCNCC2)N | 11646D0BD74AD56D_BECEBBC79074CE89_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)[N]3C=C(Br)C=N3 | E7DEA958FA06B5A4_D804A0A7A97DB9BB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(C)(C)OCC2 | 9EDD4AAA3D342787_AE7B98E4E95C4F19_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@@H]2C(F)(F)F | 3A53B8F748F07838_386B074776806C97_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CNCCC2 | 0DCAC9A88110C46D_1CA63D325A684CC5_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C([S](C)(=O)=O)C=C2 | 3655B697D73CE50C_F71455DD2A9905C0_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@@H](OC)CN2 | 4C6AD6CE1AEA5584_5B286521D1031F25_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H]2CCCC[C@H]2N | 42396C37500F54AC_C56AD29A3DA6F017_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2CCCCO2 | F4A319E82BF53D1A_72EF2D1AA368C151_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2NCCNC2 | 00BD4C82D399C889_BF122058B164ABB8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CC2)(C#C)CC3 | 7BAA92B9BA63408D_A01126579CD79701_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CCC#N | C7A72E526D72F79E_BE0F6B58E1C0BEAA_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C(=CC=C2)Cl)[NH]3 | BD66338ADB8C4C52_E8FEF2E19A885166_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2C | F79029FCBDC7132E_C7E416375CABBACB_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=NC=N[N]23 | AC50E304F376DEA1_8D05283CA4650CA9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2CC2 | 9D859E64E6451E4B_5C1D4F52E4D08A7A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC=C2N | F70F06606EED7100_C4F82AE940B5BA7F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCN | EEF6475911AA7F77_7F975F6010C1C7B7_6031_UN | 17 |
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