smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CSC=C2 | C25C033CB06F423B_CC8001775CAF5ACA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(O2)C3=CC=CO3 | 57BB631AE2751680_DC74D4B22E52E722_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C2)C3=NC=NC(=C3)Cl | 052DC4247A3C5B79_4CF43F5F46D01744_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN[S](=O)(=O)N2CCOCC2 | 0A8E84E9FB8E9159_69AD154B9D9EFD79_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)F | 0B87EE217772BD1B_E158EEEAC9A986E1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NN=C(C2=CC=CC(=C2)C)O3 | F2F3F65C8BFB4E65_2B2A5CF1A145B890_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(CNC)CC2 | 006160F5047C542D_381B1E607211C777_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C(=CC=C2)F | 554F3B1C161B6A16_72A982B2FDB32E38_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)OC3CCOCC3 | 6CD3B2D2F1C32721_C5E9F9AF8FA3473B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCC2 | 16BA0A04F9ECAAE1_B6D4D366FD15708A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(N(C)C)=O | E0E9A074FB98FB7D_AB18B2C95AAE2CB3_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)NC3=C(C)C=CC=C3 | 784C4041EC1E419F_20504484D3001847_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2=C(C=CC(=C2)Br)O3 | 2D991C6D8D0C8029_A9F206FA2AF362F6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2=CC=C(C=C2)[N](=O)=O | E718499B9F592292_15A5B3F40BDE7A94_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)=N | 225DA2F3AB1B5E4F_74701BE180DC23BF_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC3=C([N]2CCC)C=CC=C3 | EA499727A92E8C93_AC3D6FCCF8D7D943_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](N=C2C)C3=CC=CC=C3)Cl | 4835DD5C56A610E5_D65667042C486804_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C(C=C2)C=CC=C3 | 0B47BDE8D19A269C_00BC0A25BCB98E75_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC=C(C=C2)F | 461A9E86C636D86A_0C8E57A525B563C6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC(=O)N2C=C(Br)C=CC2=N3 | FB79C2B298BC220E_0C304D0D86EE0734_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(OC)=O)O2 | 6E84E9869726724C_D42C631B2E64C2E9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CCCC)OC3=C2C=CC=C3 | 3AE9EC95E4B7AD69_E8FE63D775675232_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=CS3 | 601A49251365C941_11C1D7D5226885A6_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2=NC=CC=C2 | 828FA2FBBD003ACA_08C777ADC303E24E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC(F)(F)F | 5609E2E7B69C704A_AD08D6B23D50E5C8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](N=C2C)C3=CC=C(C=C3)F)Cl | FA6594FCF814C9AC_0B8A8EC302563DA7_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)N3C(=NC2=C(C=C(C(=C2)OC)OC)C3=O)S | 6DF4BF3261924F55_1A500F7D6B579CB8_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCCC2 | BC9AADB7DB5EF737_DCA72AC56BD77939_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CN(C)C)C=C2 | B1016E0603F69AA7_39BEEFE87CE41855_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCC)C=CC(=C2)[N](=O)=O | 6265C183B4AA9077_0223ED2A722897DE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C)[N]2C | DD7B38459B01EDA1_D2B950D03EBECBD4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC2=CC=CC=C2)CC3=CC=CC=C3 | 1901B2593DE15C62_63CC0A3F90BCABCF_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)SC(F)F | 8A804EFC6749F9F4_1C703495115AD0F8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C3=C(N=C2C)C=CC=C3 | 56C800FAC9D968A3_0421309E1F759AA6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(Cl)N=C3SC=C[N]23 | 4FDFA21EC2E3BDBD_A4D705A95E14A7B3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(O2)C3=CC=C(C=C3)Cl | 0A38A2DDD626B2CF_2330AA1875990DAE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCC2 | 17B7A59F40ECA12B_83586A7480FD1986_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C([NH]2)C3=CC=CC=C3 | B8E1DA5022828432_FD79BA451F2836DF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC=C2)C(F)(F)F | 4497D86D8C545C04_9BBA1794E2618445_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)=C | D32A758F54F30CDC_D8785F0EB9373577_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)OCC3CC3 | 0FEAA947FB0AE13F_5ABB24AFD862F83F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(NCCOC)(C)C | 8B382557F9C86615_07390FB737B368B0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCC2 | 04B77A169F0D13A7_CC1DAFF3860B1EDF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=N2)Cl)Cl | 6410460D82562BD5_09DC46D7EF54F9CA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(CC)CN | 0D40D64B72B61ADB_633F7619F87D21CC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCCC2=O | 6740ED00C44808D8_EA7D9097A46BD4E4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)=NO | 4245EF89ECF72041_6738C4EC43972731_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)Cl | 50850079CA3B05E3_83F3E17307F1ADF8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)CN | 8F2467F770CAD5EC_2C584A763BDD45E2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2CC2 | 352BC93EBC0CD0D0_56B4C3380C616506_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=CC=C2 | 20964D93876AD90B_D6805B7DB58750E0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2C(C3=C(N)C=CC=C3)=O | EEC1410DC3D46F4E_7F7A37A583E93056_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2C(=O)C3=C(C=CC=C3)[N](=O)=O | E5AB7E0D7DCC4BDB_962DAC76DAF6BA34_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC3COC2(CCCC2)O3 | F3EA154FF0EF5250_B46A75D0308B3752_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)C(C)(C)C | EF91F2BA90F289F2_3B81744ACF2674ED_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CNC2=C(C=CC=C2)C3 | CD090E550F40D449_B3ACBA45A74AE921_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(NCC)=O | EBCE7A489E2B35F7_1B05968C6CC958A6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2(CN)CCCCC2 | 9565C8BEC2F3A484_E1D9579B408D63FB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(N)N(C(NC2=O)=O)CC3=CC=CC=C3 | DD2018B7E8AE5F8D_AEC264B90C3F2212_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CN=C2 | 037AD8C50731155F_1411360778388919_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC=CS2 | 2406489E6924A291_9620DC1A4B5FB0A0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCNCC2 | 7DB453791B5BDA73_E8013FEC839B105D_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NC(=N2)N)N | 86FEE617CA866652_1C2BDB55569E68A1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CC=C2)Cl | ABC289C9C1C46350_6C7CE87515F442F3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)NCC2=CC=CC=C2 | E8031023DF5FC446_6E40B6F8EE2458AF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC=CC=C3 | 91695A9ED676DBAC_4C4C96AE83C9079D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C3=C(N=C2CNC)C=CC=C3 | FA0583765F881F1F_971293E36B38A600_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2C | DE36D924FF623D60_F28A9097883DE10C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(C)C(=N2)N | E7FB7029C86BEDBA_7C4867817E75F35B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(OCC)=O | F5759A44759B002F_81D98EFF5CBD81DF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2COC(C)(C)O2 | 31BF3B707B20272D_FC90307DBE0CF42D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)C3=CC=CC=C3 | B547B05EB998B08B_27AEA88D7C36BD45_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCC)N2CCNCC2 | 271E918DAAC674F6_4BAA165A4EEAD199_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C=C2)C(F)(F)F | 9BD000589FC50C87_AD2CC8172BA1A41F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN=C(N)N | DE91D002F9CC9118_8DDB62EE55F36F8D_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=NN=C(C(F)F)[N]2C3 | 60F33DD16C005BAE_A05506C0E4076B55_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[N]2C | 846D458C77410FD7_FE738487324D3BFD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCNC2 | 6FF801DA6807C716_FD9CD13D9C402659_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CN)C=CC=C2 | E44D5E9FFF2668CE_C157CDC2BA0FDAE6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C(=NC3=C2C=C(C=C3)Cl)CSC4=NN=C(O4)C5=CC6=C(C=C5)OCO6 | DDC4855B2B70272B_2371CF3A03E936CF_6031_UN | 39 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N | 52D19CC30FDE8A74_47FADF1B892E25F0_6031_DP | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=C(CC(C)C)C=C2 | 192C8A87D72C721A_C17FA7689A3DA921_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC(=C2)[N](=O)=O)[NH]3 | CE1CF793B96CDE96_5883A57D0E0C4B8D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCC3=C2C=CC=C3 | 9A372AD68CFC5A6A_A5E62B70BFE1E0F4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)S | 1D3105D42718B469_3B31075465A8BDC3_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C3=C2N=CC(=C3)Br | B4292A25755946CA_34B8CB2FAB575947_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=CC=C(C=C2)Br | 07C198F00A21D8CB_90B65F93DBE5F28B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2CCCC3=C2C=CC=C3 | 725E85FD8DB74A35_2E6093620D2012E0_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=CC=C2)C(F)(F)F | 52ED41EF978B9B42_0A75954551BC27A1_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=C2Cl)[NH]3 | BDA9593FA6D61445_90052AB43279CD94_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C(=N2)C3=CC=C(C=C3)Cl | A62DAF36AACE53C5_BCEDF2B74C7A6933_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2C(C(O)=O)=O | 13EB2109530C5EDB_0348B7811F60C217_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC3=C([N]2C(=C(C(OCC)=O)C=N2)N=C3)C(=O)OCC | E608DBBD5AB7BEB8_B877E1C010A3CAE0_6031_UN | 33 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3CCCCC3 | CD7865E697751B90_2594D742E8F5A40E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC(=C2)C)N=C3 | 4C1CEB24D8D61F76_2DDFE48C9E22C479_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC(C)C)CN | B7FFEB4A641D9299_E13DB02FE242F9D5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C3=CC(=CC=C3)Cl | A336FF82CB40BADA_5EA1D50E598E943E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2C3=CC=CC=C3)C4=CC=CC=C4 | 8CBB6D3294A3C8F2_39FDE764BC594067_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)OC3=CC=C(C=C3)Cl | 65F9B031D0EBCA0D_DF6701F999F52F2F_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3CN(CCC2=CC=CC=C2)C(=O)C3 | F3AE67E15380183B_281446025A22AA66_6031_UN | 26 |
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