smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCC(=C)Br | DFBA2419538CAD8B_47A53D90E4F343F5_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)C=CC=N2 | B5F7528280D95E30_A8B8E85369BCB99C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](CC)N=C2C | 80CC4A198D268AEA_0226092E3567E5C3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C#C | 4FA6CB7A67435C04_69AC042621C9F96B_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C=C(C=C2)Cl)Br | 52B29B7B21A891D2_7EC102F38CED71D0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)F)Br | 1CCEA5C9E6B10778_777C590A2C7E5B0F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NN=C(C=C2)Cl | A310B094A74EF952_5FCBD8DC8606B7EC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC#CCN | 61717D75501CB4D6_132F8634AFC92C1C_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(C)C2CCNCC2 | 4CF2FA21FB8D6824_D7CFD0B7AF670E59_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2C[S](=O)(=O)C3=C2C=CC=C3 | 5ACF62A17A2C973B_C8FBFCA676200E74_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(N2CCNCC2)C3=CC(=CC=C3)Cl | 7F1FF7D4491F088A_E00873BCB8F85DDA_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2CO2 | FB3EB1A043FC625E_CD1EA650D69252AD_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N(C)C)N=CN=C2Cl | 5DA4C87BE9E00D34_7CE5049EC9DD60CD_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2C=CC=CC2=CN=C3 | 692D2D55F1DE1C3E_3B0789253A7211E8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)C3=CC=CC=C3 | A5D8C8C29EB481DC_1F429D0FD33851CD_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)(C)CN | AD14A86743D50553_D8D275B19BD0EB55_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)N=CC=C2 | 3CD52034CC99668D_C370F9E095973244_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CCF | 888C065632FAF208_621AC984DE892B70_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)Br | DC93E99D1DC6A5E7_84FE0F2476833E04_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2)Cl)Cl)Cl | 28DC454FB5B5EA34_646B1FC6F4DA0EA2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC(F)(F)F | 517B8119F66DD177_18639E773FFE2E73_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=NO2 | 5312682173BD3E7A_9C0A6AEA25BD0251_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(N)C2=CC=CC=C2 | 1C7C26724B5B0196_16A0E90237EC55E7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC3=NC2=C(C=CC=C2)[NH]3 | 24BB5453183BE33C_1687106C74247098_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=NC=C2 | 50C45D2C3AD7D243_DA0A0C5C43B6928F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC=CO2 | 6BEDBADE257CAF23_92C1117C76800A9B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=CC=C2 | A3BCD0D96D9A0280_1A1DE20734697C07_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCCC(F)(F)F | 19447348BA004394_039A4AF763B2D0C9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC=C2Br | BE06D6AA7542CE7F_A716E71544383D1A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(F)(F)C2 | 37CDC0E6FFED19B3_76ABEB424077C596_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C)N | 426F7F02D03C37DD_437906DF7C084C0B_6031_DP | 17 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCCN2CC(F)F | C3CCB2D0EE74AA13_B94B532473D7F70E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)COCCN2 | 0E5C1C1CCF57D1C9_51D7B7CC7CB78254_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCC(C)(C)C2 | 259E63DB6A8CF398_5472F25DA5D3C03D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(C)C#N | 952843A41B361F73_DA850AAFCA12380F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C#N | 0E4BE4EFD8B66077_B18F0FE3AFCFFD53_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(OCC)C2 | 2B518E165B86D800_94F43A4D7091896C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)N | 2C9167A7D38422B5_186C58AF1EBFF0CE_6031_DP | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NSN=C2 | 9D1118CDC98E0B22_76DF4B10BE920938_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC(=C2)OC | 6E15A8393DC30A78_93145BFBABF9CE14_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC2=CN(C)C(=CC2=O)CN | 219BC7B933263307_5C57EA6CAC0C3CED_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)OC(F)F)F | 271094FC0545DDB3_C41EEB4B272839FC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(C(=CO2)OC)=O | 69732F6E7DF55D6B_C0B73035E90CF083_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CCCCC2 | 21CC68F4E5790B7A_09AE4C1D22DFBB80_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]2C(F)(F)F | 91055F43A19E8220_AA51ECC15CF245FA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(S)CC | FD782C695F1D1CC8_7099F332C2EF3B80_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)OCCC2=CC=CC=C2 | A5373ABAC4AA4C9D_8E855BCFC1B0E416_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NCC(C)C)CCNCC2 | 4FCC3243CF411853_E363C02A116FA931_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNCC2)NCC3CC3 | B8778F0E28FCACB2_B0C5FAB7D86517C8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)C)ON | FC93E0325B505B5F_4D27AC4054A8072A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC=CBr | 341911460D9889FF_19D4D6BCA24C0D15_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C3COCC[N]23 | B63E5E39F796E20B_3177E9B9D0AC8DB7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C([NH]2)C3=CC=C(C=C3)F | FFB2404ADEDC4307_BC03D4D56A81FE82_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C]3(CN)C[C]2(C[CH2]C2)C3 | 9A9BD99938E559BF_746A7FBB5A8D3DCA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC2=CC=CC=C2)CCNC3 | 57BD296355EE5373_FE70A1489DD374E9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)CC(C)(C)C | 4BEA1BD70B043CC3_5585D9AE4ED11979_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CN | 6AE40026FE27AE74_8E9590126F1E9A9E_6031_DP | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=C(N)C=CC=C2 | 748357E10F32FAA8_2B4B4B81D5810ECA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(C)(C)OCC2 | 7A9D13F0BA337DFE_ADC8AFBCFBCC3496_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=C(C(C)N)C=CC(=C2)Br | 0C2857369D47947A_44CE4AEAA6201AC1_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)C3=CC=C(C=C3)F | F5DD419B626D92CC_4EC72C38FA9A0292_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)C(OC)=O)C | 8F007F24207E8B74_ED281820240FF5D7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CC)C=CC=C2F | ADF94217165AF8F9_C7163AC9F446DDE5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](NC)C | ABFB559635F257F7_183AF186CCE13A88_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C(C)C)N=N2 | 3EBD5BB44283B48F_1DE7E6646DED0C48_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)C(F)F | 40E4C1D3F1833F15_9ADBA62CDB8ABE29_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCN2CCOCC2 | B0CEC85DC50CD813_F1947C0782C13976_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)Cl | D1E5318496CABFC3_1F6FB44FDFA0F17D_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C)C(O2)=O | C0A24CDD5AF3C024_DEF20FB435B79099_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2CCCCC2 | 3C50C4299AB57923_4A06ED94B3D016F7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2CCCCC2 | FAA45B77DB2BA5B4_A09C9D27BEACD1BB_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC)C2CCC2 | 6DCFEA0ED3F44FD2_549625F12DA2DAC9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCC(OCC)=O | 06229096A09CE114_2DD29FEB58C11ABB_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(=C(C)C)C | AB7B9012343B7C33_876EE51DA8E7987B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)CCN | 9DE23ED1D666A174_2E60ECEA86D11556_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](CC)N=C2 | 109E55498D7D9836_4ED2B886EA537A85_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=NC=CC=C2 | BF5412131D806949_B2817A523F7BDEC7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)COC2=CC=CC=C2 | 31E172A2D259820A_40948343FFB295DE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2NC(=O)NC2=O | F43E45584460438A_6D285C74B362105F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(C)N=N2 | DEC7BCAE5CCA5C99_403438A05371345B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CCCCC2 | 0C12EC0F167733AF_CF3F1B2D581E78A9_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC(=CN=C2)Br | 8E775F6D103EAB23_111E53C3D80306DA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2C3=CC=NC(=N3)N | EB1FC594C75E8755_54C6FFD9CC1F7A91_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=COC(=N2)C(C)C | E21DB8009406766D_84CF07BAB07B49D7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C(OC(C)C)=O)(C)C | 79524C38B9327AB7_11B7E4C22A6C95B7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(OC)=O)[NH]2 | CFF4B268B2B11A5E_9C4680CBAECDE27E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(CCO2)C3=CC=CC=C3 | 3AD1E0D7F878439F_BB1840D239ED6C39_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCC2O3 | 2BA31F209C0576F7_CE02C4417FDDE403_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2[C@@H](CNC[C@@H]2C)C | E6787342941EA298_8629D2F16E19BCD9_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2=CC=C(N)C=C2 | 41335E93B9F70148_A9BE93AF5053276E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=N[N]2C | EF2B606D4B9003F8_91C997971C2580B2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC=C2C | BE62FB922A9AB895_6350C27BABD39488_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C(C)C)N)C(C)C | C97EAC57FCC6ADD2_9BEC2E4D3E6E85E4_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CC2C=C3 | D793D84D15376A50_6E155E643B6A4BC1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NON=C2 | F0F063FEEDDE2182_238BD131CEF9DE69_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=NC(=C2)F)F | 35487D820F76893C_C5A3FD289350DBB1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](CC(O)=O)N=N2 | 73091C775B599A9F_7CD7E405830C234A_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCSCCOC | 3BA78E789A8D7657_C06B0014036E1707_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC(OC(C)C)=O | 128656B85476A157_C96B3740AC7ACC0E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)OC=C3 | E0C3516339942141_854F50E87D4D0C97_6031_UN | 23 |
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