smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC(=C2)C(F)(F)F)Cl | 0DDD14908628418C_84A7EA98E5AC20FE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC=C)CCOCC2 | E1292BD9D888D2F9_6A33CEAE720BC6FF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNC[C@H]2C(F)(F)F | EC549AFEC1FCCD99_169C9FCBBA5B105D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C=CC(=C2)C(OC)=O)N | B0D26A9C9F46A5ED_BC8CD1E154FF11AF_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2[C@H](C)N2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | 69AD5C9EF81C5975_34B21484E782F4CD_6031_UN | 37 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(N)C=C2 | C331E6227227B83D_A7247ADADC450724_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(OC)N=CC=C2 | 22F8D80F6A29CBEF_F3C50A05CB2CEA5A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(C(C)C)=O | 88CDCEA352B4FBCE_C2611F245DA2E9BB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CNCCO2 | 9D002BAB1D640902_5D6191629127D820_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC(=C2)C(OC)=O | 4A495049CAE96FFF_F5435AA8C685D222_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=CC2=C(C=CC=C2)[NH]3 | 688CF3691C0EB1EE_8B2C96E56999B617_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C2=C(C=C(N)C=C2)Br)C3 | 57260859ACD91D09_8F6D5B7165653595_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC=C(C(C)C)C | 89EAAF637210A606_A7FFC4FFD08E4D1D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2=CC(=CC=C2)N | B0756B8503DF7CA6_6DD0C2D0B77FBC90_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OC)C(=C2)Br)Br | 2A5185C7FE9CDC01_3EE7AFBEF24F022D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(OC)N=C2 | 089441182C042756_AB75954ED961584B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC2CCCC3 | 650A8E302FBE8C8F_49E32BD2BB155EBA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CC3CCC(C2)N3 | A41017FCF1BA4AB4_48E5A3AD03B21898_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2SCCNC2 | 01253B101B8D93C9_18D4EDB2E0CC355E_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C=C2)F)Br | 1A857F5B0045735F_2C5ADDDD14CB074D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C=C(CN)C(NC2=O)=O | 13975BC637716047_E8A4EA34B3531274_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNCC[C@H]2C3=CC=CC=C3 | 2364F7C708D4998D_AFDB3DD552831F73_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCOC2=C(C)C=CC(=C2)N | DE3FC458383FC6C5_71CB2BAF894D30D8_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCCCCC2 | D482D081BD512A19_32F91A5FB3C3EAE7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC2)C(F)F | D8B43DABF83E5B13_683DF0A00459BC3C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(C)(C)C)O2 | 634E727A31B76E35_AC274EB2FCD68A49_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC3=C2CC(C)(C)CC3 | 9207EF0A1CB88AAB_FFC64916ADD35586_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C(C=C2)C=CC(=C3)Cl | 27DDD7F789B8712D_B81A8DE076E0A9A9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C(C)S2)OCC3=CC=CC=C3 | B6237488F1CBA610_1FE87BF5AA99CADA_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCCNC2 | CEE905557C6EB61C_63F1418D74D5C255_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCC(CC2)CC3 | F475E7582FACBEDE_B757FAE02BA06477_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](CC)NCC2=CC=CC=C2 | 764F4C1BD574538C_10B596728A58552D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC2CO2)CCOCC3 | 4C0811A223193DD3_46A65C0A94047A53_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CCSCC2 | 8015717DABB79FF0_715DD88EBAFAE224_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)C=NC=C3 | DC7D8757EEE782AD_2C8450C33E6233AA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC=CC=C2 | 46C98AAEE7C731BD_A9570DFE7DAA5F1E_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]3CN2CCC[C@H]2CN3 | F606695ECC1F07F9_1923211DE84BECBB_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C[N]3C=CC4=C3C=C(C=C4)[N](=O)=O | ED09388BA3E26AF5_65C5BCCBAC69F196_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC(=C2)C | 4F88591093F67658_7755E35465A703B9_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC(=CC=C2)F | C1675315D73DDD24_9EFA8181D34265B8_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=CC3=C2CCCC3=O | 4EAE15EE4CDC8B3B_B4F822FAD906AEDE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(SC)C(=C2)F)F | F0AB018485B53CF9_4B9A0CCDFC744353_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CC2 | 47AFF2F66E6BEBD6_C8AE2485FB736429_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCNC2)N | 6A3B6F40A3B9BC96_D9A265ECC818CCBD_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=NS2)Br | EEFD96074674A2FE_08E8EEB112460011_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2CC | 053EC68508B259D7_9DA52DD80ED4F2E8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCC(C2(C)C)CC3 | A316F66D69083DA3_E6E40FBB7F9DD086_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Br)OC3=CC(=C(C=C3)Cl)Cl | D4419CECF9C141F4_E71CA1FD3CB74987_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(NC(C(=C2C)C#N)=O)=O | B492D646A7717382_28F22C93F15E3F96_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N]([C@@H]2[C@H](N)COC2)N=N3 | 84568D73E5B21A6E_9F414E34AEDE0D12_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCCOCC=C | EA5B0BEC7410655B_1255E58A3716D566_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2[S](CCNC2)(=O)=O | 06F00C6245B49C02_DAAB4913FFF5DC5F_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@]23C[C@H]2CCC3 | 50898A2C8CC774B6_D813C2B7EB8048D7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC#CCC | 3844BC2A0E517F61_B38A2AE8FC89C82F_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCCO[Si](C(C)(C)C)(C)C | 593FD2AA72783919_29B568CC5E041DF5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C2=C(C=CC=C2)C | 7199BF884E8E611B_1D37C63543BE9F3B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=NS2 | B8E9BB4774D728B1_A0E1E380D7BE615E_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCBr | EC394A2FD44EA154_E418FA5D09052779_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2COC(C)(C)O2 | E1E108604EDC8E3D_7DB34F02D05C0FC3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](CC2CCCO2)N=N3 | F1AA2E9AA94D2958_DD4003E1C10AE256_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C2=CC=CC(=C2CC3)OC)N | 4D493B8ACC91E4DE_E92FC5513531C7A7_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Br | FE689078310B4ED9_CC7193092E5C7B9F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2NCCC2 | 2C99A6B5FD9F0B44_3E273C94B2614232_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CS2)C3OCCO3 | 10A2F39A19BD6110_D7F0639F5320A586_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@]23CCC[C@H]2NCC3 | E64E095F6FCFDD8A_B6883D3E365A46C5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@@H](C)N2 | 6A0FB629E02B6A4C_C84631A2E3B7A74E_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@]24CCC[C@H]2CN(CC3=CC=CC=C3)C4 | 8573BED118016299_A42F4A1CC6DBA826_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CNCCN2 | 999FCE0813FB1507_99C11D57D1A38232_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@@H](C(OC)=O)O2 | 4F0C8D949B943AAC_AD6A867666CCE7E5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC2CO2)CCCC3 | 854F6BDE1E8C0A97_89EAD3F5D0E205FC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=C(OC)C=C2)(C)N | 1C3F79B882CC13CE_002E23E7022FC3FC_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CC(=C2)[N](=O)=O)Br | F4BE0668B21B24B8_DCA1A1E7E3899D6D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC2 | FF2EA8B3E35F5ABD_CC43F0E18DE2A641_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNC[C@H]2C3=CSC=C3 | 1BF75B3016C33FD9_BC49254C25073DF8_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(C)(C)OC2(C)C | D80A8DC85EAF7341_0177FBFDED55C7D1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNC[C@H]2C | 2768C03E86A8BA3B_A2BE3E905A71AC0B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](CN)CCC2 | 5176A351AF2172D4_9712C583B51A7A8B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)[NH]C=C3 | F10476491ED3A4F4_016F473130A2B87B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC=CC=C | 2AAE58F35E5EE44E_CA51F3BF630F31D6_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Br | FE689078310B4ED9_F4240BD918314010_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC(=C(OC)C=C2)OC)(C)N | FD2234B64C29FC98_1B41A23F6BCAC4C2_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)COCC(C)(C)N2 | 27414E13A6955714_CD09DBABF3F2190D_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=COC=C2 | 12A85F9347647783_125232BF7403194F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN[S](N)(=O)=O | 1203D05CEBACD0DA_3F5962CD4CE9792B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC3=C2C=CC(=C3)Cl | D540142B6D57F6E2_1C7FDEA5C2054A98_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@@H](C(C)(C)C)O2 | B27FCA1E4C220467_BFBD5A075018AAA3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(ON)C2CCCC2 | F17E65FAF6A1C986_8DA795DCC16459B9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CC2 | 32A6E21EC35F728A_A732C67DB06F68F2_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2N(C)C(CCC2)=O | 95574E3D32014597_35437FB298A4BAD2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C([NH]2)C)C(OC)=O | FB45FDA9BDEF8CED_0D49A643D12CADB8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCC(F)(F)F | 800FD2D51F68563E_224B991A312CFF0F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN3CCN(C(C)C2=CC=C(C=C2)Br)CC3 | A2C488C5D896E064_03D094C126B9B656_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](OC)C2 | 357D6442697749CB_53EBDAE5A96FA709_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(=C2)C)C | A89AA7347D7EC254_96820EA2CBEA7375_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC(=CC(=C2)Cl)Cl | 22B48BD13E7E3703_8F18128F07C9AEF1_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN(C)C)COCCN2 | 82020766F0478A4D_DC5EB28EC616F399_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=NC=C(C)C=C2 | 12CD694D60321F88_C4E102CE574A881A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(N)(C2)C3 | D7739CD3B9C18824_956CBC417BCC195B_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCC3CC23 | 0E71126D9D213FBA_06F58FE44301EC43_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC23CCC3 | 5F8C9291717657D9_12F13C117A9D9218_6031_UN | 20 |
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