smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OC[C@H]3CCC(C2=C[N](N=C2C)C)N3 | 8DD2657C228D1E66_A7427929076B6C57_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC=C2CNC2 | 15EEA4157E82E0FA_4006B533EE4EFDA8_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2)C=C | 3F2D5A609A0D466A_C101FED70578F7EC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCC2(F)F | FBB7F2E8CE5A3B8B_82C4FAF3422D6F09_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2CCOCC2 | 0CFA041C5F1290A5_FA3D50C81B0D77CA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@@H](N)C2 | 1C57B364C4154876_D07611978D7F61ED_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC3(CN2)CCCC3 | 68D43C1B1298B974_5D9825DE374E73A5_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[NH]2)C | FD32AF4B82222E47_D1A1C6525234EA3A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC34CC2CC(CC(N)(C2)C3)C4 | F93FFAD6CDAF114D_234F80047F569F0E_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC3=C(C=C2)OCO3 | AE3400948AAF67FE_EB8E2A527A7EBCF4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NON=C2CC | ACF067EEA43FE13A_532773BA93499116_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCC=C | 7638AB8664155F87_AD95CDFA33039716_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C=CC=C2)Br | 80E1AC3D7FF2A40C_0A2D507ED38DAD26_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCN2C | B1968754ECD1033B_B1CA6296778FFBA3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2CC3CCCN3 | E8263778A38375E7_C1AA11C8104C063C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)C(OC)OC)F | E98589C4D1CACC19_61088F5A9BD9D0D3_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Br)Cl | 07D6D4C1D20EA0A8_2D926118F47A9B6C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2=O | E60BC4DC62156928_6A8F5E29ADD56158_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCN(CC2)C3 | 6CD56B9B8B810AE6_31FC1C4C5A8255D3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCC(C)(CC2)OC3 | 78E7E501897779A3_EDDA4E8F5285B790_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(NC)=O | 463AB6A7EBFE0465_5D90787F52E602F0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2C)N | E3064D8B9DFBE21B_E50549B20CE2193A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]2CC | 58841BD9587D9D67_2C083ED20D66FEAF_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(C)CC(F)F | 73A3759DC735BB0B_9CE1E68B72A34D06_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CON=C2C3CC3 | A8F532C42F773063_C7D5F82E5F16162E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(=C2C)Br)C | 43DE7772D2C2FD23_8F915B8147DAD945_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2=CC(=CC=C2)Br | E8109345ED77AE81_1DAFFCCA0CB520C5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC=C)CCC2 | D3D05A4F3C203F57_C18864C0D82D0E1F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=CC2=C(C=C(C(OC)=O)C=C2)O3 | 61064D776705B667_D4E8FE6DF1AC55E8_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NN=C2C3CC3)C | CCCBC4F74FA8A41F_AB1399C2AD060FA7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2OC)C | C8FE316B2FF274C0_03DD447FFD2BA6AB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CCC)C=CC=C2 | B0D31116A64C02B6_3BD184D4C905E5D5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2=NC=CC=C2 | 273AE8CAC3C109BD_D9C99A7ADD1E33C5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CC[C@H]2C(O)=O | 7219BA61822866E2_C9726FF412D74744_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=COC(=N2)Br | 0103E30BBFCA5C2B_9A2AC7DE428E3A83_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNC[C@H]2C3=C[N](C)N=C3 | AB8806C2BDED06BF_0D535186EB9227B7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2CCOCC2 | F234B1EDADEFA71D_E0DB94420A616706_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCC(F)C2 | F100F0241450BEA0_D271E41639CCD95F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CSC(=C2)CN3CCOCC3 | A01C55093A95929E_63ADDCC258CA720C_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC2)C3CC3 | 74E27B274EA7C671_94669E96778C0272_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(CN)C=C2 | B37080F358C5DA9F_5F8F4E5F0BCC4AE9_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=NC=C(N)C=C2 | 6FEC8C189F784D42_74BE48F14BDEDD1D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC=CCC2 | FCB257F12F2DAF37_2F0DFF4716009A13_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C3C(=C2)C4=C([NH]3)C=CC=C4 | EED4C3284E0BD81D_FDE23C2B75C5F5D8_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(CN)(C2)OC3 | A817216F0B2F549E_27C71208E577875F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCCCCC2 | 6E1CFF487D57F4DB_74D6110144B55F60_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2COCCN2CC3=CC=CC=C3 | B6A7E91567569D48_1915DD5FAC8FF42E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)NNC2=O | 739E29B3160D61A9_7E9CB2C5C2A73012_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(OCCC)C2=C(C=C(C=C2)F)C | 767A85A31C905768_9B2A015EFE18B72A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2(C)CC2 | 0F85802E1F5FE27D_AE96F37D958FD344_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C(F)(F)F | 0F83546E227D8300_B74CC3B3484DF701_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CC2(C)C | A2AF4BB7EFCB077F_268C84651D8A3975_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CC(C)C)C=CC=C2 | E003BAB0879C2708_FC8050E172692B21_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC)CCCC(C)NC2=C3C(=NC=C2)C=C(C=C3)Cl | 22B371556B5C3B13_7AAD2B843575B783_6031_UN | 35 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C=CC=C2)I | D401126B7219C294_96884A1AC1D0DE25_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=C(S2)Cl | FDEF917897FC16EC_1169BB43DEDFC932_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC(=C2)Cl)C(F)(F)F | A620D46875365F16_1D3974090F683796_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(C)CC(F)(F)F | BD97C04AEA787856_84FAA20B73F6488B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=NC4=C(C(=N2)C3=CC=CC=C3)C=C(Cl)C=C4 | 7196FA7B5692FCC2_0835EE60FCF1A1BB_6031_UN | 34 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C=CC=C2)I | D401126B7219C294_A42C7D9464FAAB79_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3C[C@H]2CC(N)[C@H]2C3 | 78DF423AAFCABA87_C659CABFB89F26F5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@@H]2Br | C270C4DC853831B5_440490207E338B09_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CCN)OC=N2 | E2C20C3656B07C0E_4103C0F108328FC7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC(=C2)Br)Br | 72C29A0D581051C6_9849B9D5C1D5DB83_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCC3(CC2)OCCO3 | BB5B479EF00D8188_34D98BC45EEBA0D6_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(C)C)OC=N2 | 12724CEA48E1DE91_0657F695E53DF1F1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2CCC2 | 62E7DDFA49D9B250_0EC48C82ACCA7F5F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC3CC2CCC([N+]2(C)C)C3)=O)C4=CC=CC=C4 | 28F2726FFAA012D3_F51D20426BCF8209_6031_UN | 34 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)C)COC2 | 0785560A940C75BF_3220146A9283BF38_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCCC23 | E9FEDAEEB07159F5_A0C1E2FA826291D0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)N(C)C | 9C81296CA3374075_85B4A39A1955A1AC_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]N=C2CC | B6087B32E2F1686A_104731A2193D94BE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2[N](CCNC2)N=C3 | 6CEC4C84655B8C20_74B40D5928B8C75F_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(C=C(N)C=C2)C(F)(F)F | C6C263B2C5750018_DEE4E9F574B23132_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC[C@@H]2C[C@H]2CC3=CC=CC=C3 | 2740D58923E8BA7A_A2438E453329EC45_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OC)C=C2)OC3CCC3 | C24FAD1433A20841_241F5AD3361DA483_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCC2CC2 | D402F07D6E188676_EE6C986325FB5463_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCCO2 | 8695AE92B9DFA805_BABE0B58FC945769_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C2C=CC=CC2=C3N | 570DEE628519BD9B_D869646FC873F7CA_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CC[S](=O)(=O)CC2 | C3B750C150C0C9F8_460256A8FF839925_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCC3=C(C=CC=C3)F | 6C85A75280F25A3A_12A069ADAFD563E3_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCC23CCNCC3 | F6005C13FB39795A_A8B93120E44D4DA6_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C(=N2)CC | FFFEC4CA3550B3D6_0FCBEF4315F3AB12_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C[N]2CC | 1002A130BB47875C_1C8845E8C18D6B69_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)CC | 3091A32D98240FC3_D44222080DBCD14D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CN)C=C2 | 9D8B7F291736294A_246E902D28F7DA57_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[NH]C3=C2COCC3 | C108B60C74A1EA08_D0FE18969F823553_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(=C2CNC2)F | 846CA9AB496BE8B3_FA8480ED5529D7B9_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)Br | A5E3D7F5BA86FDEB_EAC3392832FA19AF_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC[N]2N=CC3=C2C=C(N)C=C3 | 07E287207D46A7B5_861EA7860E71EC15_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)C3CC3 | F28B6BB94B31795E_214032A847ACED60_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C)C2 | 2EC9F8C5D73623B8_E799A7371C98406A_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=N[NH]2)C3=CC=CC=C3 | 2A47854FF9CB5AF4_C6C7A906E0B5CCA4_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC(C)(C)C | 615AB1CA0813A71A_2996C5B9C16B018B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)N(CC)CC | F378FED6764F5C93_F21F1C0EC191D21B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)Br | E2BC2E2D7ED8589B_63BA00B7BDCF2429_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=O)C(=CN2O)OC(C3=CC=CC=C3)C4=CC=CC=C4 | 0ED422CB6D9EA8CF_622DF18C49812CF6_6031_UN | 36 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=N[N]2CC3=CC=CC=C3 | F89621A49AF680A4_84262C608AF83442_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](C2=CC=CC(=C2)CN)(=O)=O | C4158DEC42453696_C603FEE7D3351020_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CNCC2 | A23BE9F3898D5C1E_3A57558BBFEC8E37_6031_UN | 20 |
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