smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCC2CCOCC2 | 435F9C792056D67E_FF823EAD3BA2CD17_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC(=C2)C | 7E23BD1B244D4525_CC39A47BD3FD0B63_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)OCC(F)(F)F | 7AC8869E946A71E1_5286CB2F5B42B962_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC2(F)F | 02C4FB45CBA28AC0_9D1C5C70AFCFB7AA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCC)OC | 34D60615F5C0AD47_4414C6AC3348AFDD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNC2)C#N | 1F877AF74958E5FC_9DD55A372039E18F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CCN | B81BA6E0DB1619C1_6DE7FCF1C0E7B9DF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(ON)(C)C | F5195F93E017B166_810223219FDDA88B_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)Br | D528695E18450B54_D049D476731AA1B5_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCNC2 | 7D71D33CCC176A98_EC522C94D0F44BFE_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3=C(CN2C)C=CC=C3 | 2D130CA9FB4B5EE1_910D339645BCFACF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C)O2 | 372E573F6E079595_22B520F47D88D313_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C(F)F | 3D3FE3DA9565FAB2_951B75F20EA955AE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](CC)N=C2 | 9F746A49A524EF75_AC7F522F47290C4B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(C)OCC2 | B473B7C9E841ADC0_56416D1AE26B389E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)(C)C | BFD345B04D69604C_CFEFE989C97330F8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[NH]2)C(C)C | 31310CC8CCFC87BD_0A5FAB8769A33FE4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C)C(=C2)C(F)(F)F | E28138EFAD4C4199_7BA52FF9F12C36AF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](CCC)C=C2 | CC62A50704E9E93C_14E304098D44771C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=N[N]2C)Cl | F0C4A3CED34CB82F_B45D0F9768836E49_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=N[N]2C)Br | 19746B3AA2457B83_08491A1DFEA8AD0A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[N]2C3CCCC3 | 71C38233235C872E_3E35EF1F764E9E03_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=COC=N2 | 1CD9744D62B8CD27_1A82B89D4A25AB0C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C(=C2)F)[N](=O)=O)Br | 0B8DABF0400453B3_953162436E184CED_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[N]2CCF | 2659865097163896_E0CBF6550B65F632_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNCCN | E7DDB29903334203_6810367956AF583B_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CSC)(C)C | 20741E1DDB43A52D_A94F8EFBFC655647_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C(F)F | EAB5CEABFEEAB743_52606641E87184BC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C=NC=CC2=O | 109BB1D2E48D64D8_568DB8D4352A41B1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CC(=N2)C(F)(F)F | 652D9FD88FA728AD_C9F696BB6D3312E7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C(C)(C)C)[NH]2 | 67378DF9EEE913A7_158E5FE5A385E79E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C(C)C)C=C2)C | 8732EC11D10D425A_439E0E67871799F4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=C(OC)C=CC(=C2)Cl | 40E72BA22A85CE81_EC6712E35EAC2355_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SN=C2C)C | 1F1BC18866D501B0_422919E5F082DEEA_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C2=CC=CC=C2)C(F)(F)F | A9D197644A049793_B204959924A2493E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=NC=CC=C2 | BEE177BA3CC3EE3D_5A91853A83F0102B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C)C=C2Cl | 6E150296EA1905D2_D6F235D6D3B62AA8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCC2CN | 45420B5D9F7618AD_74152AC0F550705C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2CC)C=CC(=C3)OC | FB79508D1F911ABC_8EBE916816275BFB_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCC(N)C2 | F87734129936A29C_C73B76E55D1196BC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2C=CC=C[N]2N=C3 | 98698A374EB983EE_BAE985B261B25CD2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](N=C2C)C)C | 9D14CAC7DFFA3BF9_1864E3076F6CE00F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C3=CC=CS3 | 021567D2AAEDD8FB_B982CC667B9D32B1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=CC(=C2)N | 4785135E207DA450_72D7E29D9BD2B690_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=NC=C2)N | 46F84B5FA9D75E1E_5EA8FDD8A600DD9E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC(C)N | E315927FE96DB631_81E25563DCB05FE7_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2CCCCC2O3 | 04C81F9256F5FB07_764B528C5132A922_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCC(N)C2 | A305C5E7BEA29F3C_6445ECB914948CF3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](CC)C=C2 | 301705D972A52CEA_7001424D59BC5040_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC=CS3 | DD8A2A86877C2ADA_BCB26B7E19BBAF81_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C(C)C)C(C2)=O | 03686EC62053136D_97D69D4CD33B4B77_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](CC(C)C)C=C2 | B70F447F74C13044_53497B162865DB7C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C3CC3 | 64631D541DC950C3_5EA148344084E601_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C(=C2)C3CC3 | 20C325A0C6D2B093_27A822DC81181944_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(C)C)C=C2 | CE5DE7FFF5889702_96CBF32C95411688_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3CC3 | D9A38188ED2D1C62_B971952A648DF23B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](CC)C=C2Br | 8ABEC17BC487E442_DABD68018873266E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)CCF | C6CC4CB157A84A2F_0D041085D1CCE4BB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC=C(C=C3)Cl | FEB34A2139906A07_847524747A2BDD80_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2CC2)CCCO3 | BD3AC6D1886A5402_887B4E4AFF4C03F9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(F)CNCC2C3=CC=CC=C3 | AD665D6394645049_6FF4BD2351771D18_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[N]2C(C)C)N | 287BAC30962D41C7_EFE7FA31A7802FE2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2CC2)CCOCC3 | F510EE2F0BD095BF_A82EA3C8A037D8E6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CC(=N2)[N](=O)=O | F5B5C82FE35AEFAD_6961E536EC9EE651_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=O)C(=CN2)OCC3=CC=CC=C3 | 4F865DF88F5EEF0F_55A435B55064CA8A_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCCON | 696993D7EE0D1CEF_08AB1061F8C4287A_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CN=C2)C3=CSC=C3 | 839F81743306AC98_FD9215D22009ACBD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=NO2)Br | E0846FACE3AA9D67_693CE83A5DA99238_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)C#N)Br | 9298A748266954C5_EF7BB74FA9AC71B1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=CC=CO3 | 9BB1B242488C0D09_CF936A064D168A51_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNC2CC | E73C7ECB54A56E80_F55679A716933FD7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC3=NC2=C(C=CC=C2)[NH]3 | AB7D1283CB066755_75171BF088C9FD64_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNCC2(F)F | 4C317F7F3A91E396_5DB7832CC3CCAC3C_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2)[N](=O)=O | DE9F3D65634EFAC3_102EA4EB26F77A2C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C | 691E3DBB0534426B_CC99874636A4A5B4_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3CCNC3 | DF351E6F9D6183EE_87A55D6BECD626E9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)CC(F)(F)F | 42055CDCB8C99DAD_CCC0584F14DDC19A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)CC(F)F | A77A6824A707C873_B29E6D5FE94639D0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCOC2 | 5B1D236369F932D0_9E470F59DFE1AE5F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@H](CN2)O[Si](C)(C)C(C)(C)C | B836B1B23982E8D0_1D60BB3ED671F304_6031_DP | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)C2CCOCC2 | 1A6F13FF8B0C554D_4F95EAB34D68B638_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CSC3=C2C=CC=C3 | C259110376B8D96D_6444F82C9A9BD345_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2Cl)Cl | 9E8EE395D35EC96E_505AA63ED58DAAA0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)NC | 8B479A3939B99894_24A26C3F741EADCE_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C)CC2=C(C=CC=C2)N3CC4=CC=CC=C4 | 6D6956F5FBC9DFDA_C0FC640C4EA2630E_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(F)(F)C2 | 80254992DA191E41_C27F07C26E74B0B6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC2(F)F | DE2E5AD84E2672C3_44500065752771A0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2C(CCNC2)=O | 6A3E288CCB54B4B2_6717C26EF545C016_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)C)CCCNC2 | 05ECB3B356E5802D_8E2F2372A479D6AC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(Cl)C(=N2)[N](=O)=O | 5FAE5A997613B698_B2083FBD29A7F7F0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2)CC(F)(F)F | E6B09EDA2743EDF7_9E7165D1A9DB8105_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]N=C2 | 4092C25F0D5A1090_2FDCD33A364BFBB1_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2(F)F | 790A5E2AD6DB26E0_F3CCD4A645DE0635_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[CH]3C[C]2(C[CH2]C2)C3 | 499A5281A44C5792_C2C9A74854DD1332_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C(C=CC(=C2)Br)F | D8EBE6A8102AE26F_F0EC27F00CD38C75_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C#CI | 7617A81C077F23A7_A44C189C4602B659_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)ON | F5195F93E017B166_D2F6B1EAFA7DE984_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCCC2)NCC3=CC=CC=C3 | F4AFDBA166FFAE41_FB10094D6C70853E_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=CN=CC=C2 | 21E94B2094DB4B0E_F6E5F349EA6AA0C7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)NCC(F)(F)F | A754C34A6C87554D_E925CE597736FE50_6031_UN | 21 |
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