smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=C2)N | F794084B99B234B1_4AA6510F16AD05BA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC(OC)OC | FBD1ED036F1133D4_302BA778DB4973E4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CCN(C)C)C=CC=C2 | E9CC4C2D36F83858_F6A5E15E9BCEFBEF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCCCC2 | 70F35047AAB8E9AE_3C48AA72836B2E15_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)C3CCC3 | 0CA6FADD1A68A910_C3FB4C3F3382D6E2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(N)C2 | 67D0772E177F76EB_48E1370FA2C38B24_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](C2=CC=C(N)C=C2)N=N3 | A208B3ED465CC297_3429871692B1F2CE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC3CCN(CC2=CC=CC=C2)C3 | 4A312CB29A1C8192_605C8FBFA61F7A7D_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)OCC(F)F)OC | 93875B442F5EC5F1_6DC5C74C1686C87F_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCCO2 | A9B6E73E6ABD93D4_CD64DD12ADBD8714_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CN)O2 | 3A9464E8CE48ED53_0B4B03A0EBEC4960_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCN2 | 64538D1A28B1954A_3E5E2F0C4BA4C0BA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2F)F | F95E9EA0216037FD_92A4EF93F97705A9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC(=C2)Br)[NH]3 | 61C2B1D95C3EF637_82C7E5C644E116B8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)[N]3C=CC=N3 | 2240EA509AB9FEE8_BE2D50E05D50A2E5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCCCCC2 | EEFC193A408CD4F6_B6E93A03467F6474_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=N2)F)Br | 6EE839E5B40C3FBC_C73987E18CA8E038_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CS2)Br | 6045B939A042E600_0EF068A8D5BB3B3A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2)F | E32D9850B3ABDFFE_7C63F13FCACF5A09_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCSC2=CC=C(C=C2)[N](=O)=O | D15D453EC1CFE965_8A3276BB6E1014FB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC=CCC2C | 4B6848AA117043BC_5B0988EF6E1B1507_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C#N | 5BF680959528197A_38D8C7E24CA90C52_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N | 52D19CC30FDE8A74_B8EE192E2FF351BE_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)CC2=CC=CC=C2 | D4AE0A00242BE21A_B554E5E1A4F5EEF5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2OCCC2=CC(=C3)Cl | FDB690AE7BD4B522_AA0014F63CEE6D30_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=C(C(C)(C)C)C=C2 | 0252E3AB5B508C2F_F04B3D908EE4DA1D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C#N | B5FF63852A7ADD13_4F594F180ED46D6D_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC#C | D4FC630C91154EA6_0816781B8B6656D0_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(OCCN2C)C=C3 | 33CE9C9D49B43938_97640FEFD59E16E8_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)F)OC | CD89E5ED3B1E5FF9_815B313350554AA6_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=C(C=C2)F)F)F | 5EBBF0826A413711_1E4C286F8310C9C0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2C3=NC=NC=C3 | 6C8E0F15B5325BB2_70E2E08BB2904225_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC)CCN(CC2=CC=CC=C2)CC3 | 473D38CF1C0E825E_C2EC4C4C553DB780_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCCC)C=CC(=C2)Br | 79D9E29B907BACA2_5FAFDAC7764608A6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(SC(C)C)C=C2 | B158CF6AA90F090F_E752659506573D3C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CCOCC2 | D065003582B1DD27_04E9C061263DBC9D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(N)C=C(C=C2)[N](=O)=O | 1CD02E135A65E952_045FFB3CBF614B1C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC3(CC2)OCCO3 | 8BF24027CF88DEDE_30B90B56F4D10124_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C)C=C2 | CB0C2599729DBFD2_51092BED1C035793_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC#CC | DE0F5B60DC131589_0E52F93E3088CACE_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCOC3=C2C=CC=C3 | 66839C415E650BDE_EE930710A7F5E698_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](C2=CC=C(N)C=C2)(=O)=O | 930CCF2F28D4B1E3_8C973A0411B4F80B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C)C=C2 | 4E0177AE1C6858F6_25F57FFC4743309D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C3=NC=CC=C3 | 412DE3D51A122FC8_96A77A75838EBAEE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(O)=O)C=C2 | 715DAD893006A35C_09E66C39A3F51FDB_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CC#N | 206FC1B140D79CBF_C41B054174B054E8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(CN)N2 | 68ED328D408A038A_6BD4DF5AC6BA62AE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CC2 | 24A9F72D3B97A213_E79052BECA826912_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=C2)N | F794084B99B234B1_6CF85DEC88896420_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC(=C(C)C=C2)C | 43260DF9DE02F381_BEFA266BCB601937_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C[N]2C)Br | BB8EF8325B073F78_B38CA12CA7C5F79C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(CC)[NH]2 | 7E4597750319B33F_BB6230A85B5B939F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(Br)S2 | 535D42C850DA067E_9F3FBF5D5E8DFCBF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(Cl)S2 | 4B9FC120A3B82412_CC63AF4A6A6FC9EF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)N(C)C | EEE082E3E42A57F9_E2F45EB73224BB68_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC#CC | E08B3C06546EA814_AD1B3C770E0F2D01_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=C(C)NC2=NC=N[N]2C3=O | 96D77A73C1F3AA42_E276E657F931B84D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN2C3=NC=NC(=C3)Cl | A7AE3B081E4E504E_282231148D391331_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](C)N=C2C(F)(F)F)Cl | 1C388B3305C4B540_99011A4DACE1D0AC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCCN2CC3=CC=CC=C3 | BDDBF47C7A90677C_3593172CC415B137_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C(OC)=O)N | 364796CC505ED44D_D57877C3D575EEB4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCC2 | A7B36FDAB2E34ECF_9447827466CD20D0_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCN3C(=O)C2=C(C=CC=C2)C3=O | FCAB6AEB172D3376_9C33631FAF31AE9C_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)C)Cl | 910A6D03646E86E2_B637AB2F0C743E4B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCN(C(OCC)=O)CC2 | 3A4997E40203837E_0B5A16BB2B4A4147_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCNCC2 | ED8FEE695367D267_838932C1C3F30CA5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC3=C(N=C2)C=CS3 | 87168E4D76332044_DC97A163919A406A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CC(=C2)C | DDF66E4B6CD50C73_56DDA198FFD02BB3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C(C)C)OCC2 | 54ED80427CDF48B0_83FBF63D81DA6643_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(C)C=N2 | 9B9090AF3EBB43B5_EDF117B41EA547B0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=C(OC)C=C(C=C2)C#N | 5BC1392ABEB7D5E7_67E67603BECB3A12_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC=CC=C2 | B14C8E978D71FEF2_1E54E71BDE1F74DE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C(F)(F)F | 64D8290EC7EE7443_632EE94DAA22E758_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)(F)F | 78BA4C2459A0FD8B_95D1066A06A0849A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCN | EEF6475911AA7F77_96ADB2856811D0AF_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NN=C(C2CC2)[N]3C4CC4 | 595957B06B95B8C7_9F7967948E9FE837_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CC)NCC2=CC=CC=C2 | 839B51241D943E7C_279F2C1210E72F8D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C)C=C(C=C2)N | ACE476DADA5A7D66_5E4189029270B7F6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCNCC2 | 9AF1F53EED9DAC38_2767066466E8B642_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C=CC=C2)Br | 8D3B6172243ED91C_DD0F77FA649260CE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=NC=C2)Cl | D742C4DFC7F01F98_4AB43163B5B00897_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(C=C2)CC#N | A8EDA493052B4A87_CBC22FFCA38E9922_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CSC=C2 | 088459CB8C04672A_8463C039FFD07ABE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)S | 77BBB96C6BEF3302_D3C88BE035D9CD44_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C3=C(C=CC=C3F)F | 8965E5AA26681606_F1E50E2D116D1D4F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CC=C(C)C | EA23A8AB5D24827E_554D95093768C4C0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)Cl)Cl | 8D316789182FC0EC_17FF029DCA23718F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(C)C)S2 | 9C96E6C96EEF6BF7_25976DC46923F7B4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCC2 | E9E8EE65F18AA39B_A576FAA071856731_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=CN=C2 | 03B9D8BCECC0AD01_BE3F99FDD957E1E1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=N2)C(F)(F)F | E9EB84527BBBD842_32391C0A37815767_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCC3=C2C=CC=C3 | A5C04E49D45A4BC4_26292BC52C3839E5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(SC(N(C)C)=O)C=C2 | 19698D3D426ADACE_21939F5F25F82445_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(N)CC2=CC=CC=C2 | C513B7071A7B78E2_EAF458DA4415532D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3=CC(=C(C=C3)Cl)Cl | 55BAC8FF6E672561_3CA83DF7F371CD17_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCO2 | BD4B4EC035DBDE46_0A40EBCBD62B9EF7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)C | 8E77FAF671BCCA79_873F335572A21986_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCSCC2=CC=CC=C2 | 68DD5FEA76674D75_3CD944AD80D4579D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C=C2)[N](=O)=O | 9E92DAFCEFFDEC3D_E3F6822805BE1C15_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCNCC2 | 527ECAF346A82528_09403550E09F68DB_6031_UN | 19 |
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