smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NN=CC=C2 | 1A4E9BF1E2067800_C8A6A34A62CDE024_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C(O2)C)C | 42E181D78C3D8399_464785439F8B6239_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)N | 9999998DC61BE820_7D47C513B974ADDE_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2CC2 | E9DDF1246DAA5370_234034224A1ABAD8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC=C(C=C2)Br | 2C875A6971E51BD0_7E68F0E9BE7D6EA1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CSCCN2 | 682BA174194ED28C_2FD56DC14D779384_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCNCC2 | C22A9FD0CF37EBED_FBADBE0D81876FF6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NC=C2)C3=CC=CC=C3 | 213121D2D7D638A0_CA281913C00824A6_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2COCC2 | F06D08EBFFE98378_F2D4A75F6FE04F48_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C=CC=C2OC | 500421416A81BAD7_C55A2F4976CADCE9_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)CN(C)C | FD6A03C74EFD17E4_C39ECE88F07ABBC8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCC(C)C2 | CEB963DF2DAB18DF_1C85D8656CF0A185_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N]2C=CN=C2C(=C3)Cl | 7E8D913D62025F7C_95824C7520E9634A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCCCC)C=CC=C2 | 264B3983F2648A88_58C226CC62FE7CBC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](=O)(=O)C2=CC=C(C=C2)Cl | EB4E57845A2A1A7B_01359D7A4D78E658_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(NCC2=CC=CC=C2)C(F)(F)F | 85325E39387D8007_B9EF09BB1BABE7C0_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C(OCC)=O | FAEE2BA7DAE40867_4AAF9F6C171A5A02_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=NC3=C([N]2CC)C=CC=C3 | C8400A7C9F4D7575_863DAAE690A46226_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC[N]2C3=C(N=C2C)C=CC=C3 | 353E19A1A2FD0039_985868B2557CFA3B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNC(=NO2)C3=NC=CC=N3 | 5B8D3E7041935DCE_2A9882A46477614C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCN3C(=O)NC2(CCCCC2)C3=O | CBF241A07AD034F9_2AC9653C57768C3E_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(N(C)C(C2)=O)C3=CC=CS3 | F011A7316EC7A28E_CAE25A2020E53943_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(C=C2OCOC2=C3)Br | 49D3450468516344_A7A9657CB2EDACC5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2CC2 | 1A0917C707E751BF_5F29892D817EBDD5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(OC)=O | 1E0AEDAD46017A7C_3606E227680CBAE1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=C(C=C2)Br | 9902DDD26D31CDCB_A9D4ECE2C39D8D0B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C3=CC=CC=C3 | F8C92E329ECD390B_8529C6278C0DAD02_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCCN(C(C2=CC=C(C)O2)=O)C3 | 20D5E0B439ACA14F_CEAF622D2BC38B0B_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OC3=CN=CC=C3 | F8460F4D116D5AD4_D9D1DFA7A3BA0ECD_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(O2)C3=CC=C(C=C3)F | A68FD41531E89629_934A20C27BE7732B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(O2)C3=CC(=CC=C3)Cl | 7BDBFE2E138D52E3_D38DE835062E34CE_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3CSC2=C(C=CC=C2)O3 | ECF0B36804EFD84D_7B16390E1562DCC4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C(C)C)N | B3A02A4E165E0E25_E17E5676FA6A1D94_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN[S](=O)(=O)N2CCNCC2 | 0D4451C8390E7FA2_BC1DED4DE7F7D545_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCCNC2CC2 | 96FDA1246C76FA2B_DB23570079A22F0E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C(C=C(OC)C=C2)OC | 658A8F9E3983909A_D05EB08ACED3D139_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=O)OC3=C2C=CC(=C3)OC | 4A7B7BB1D650827E_778D59EC493442FD_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCCN(C(C2=CC=CC(=C2)N)=O)C3 | D3B21D7DA8893F73_CD9E0D2FE32F1CE4_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(S2)C3=CC=CC=C3 | AFE52ABFDD9E3944_7E9F196BA8F05997_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCN3N=C2C=CC=CN2C3=O | B1F77502A9C41071_C1C75B66E3A95825_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C(OC)=O)NN(C2=O)C3=CC=C(C=C3)C#N | FF93CFF7ED98C25E_F4092D0EEF4E4CFD_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCSC2 | 094243A21AABA40A_23AF2B3D23C6ED0A_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)N3CCOCC3 | 7FAE545743B2D563_2DCCA5C32E7D6D77_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC(=C2)C | BD142E7A1A62334A_203587A1810449DA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCN(C)C2 | 547203A0D2C0B219_0E6DB8FCAF515AFA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCCC2 | DEB64A1A43389D22_568632CBEEE81EE7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCNC2 | 43915F5E078D0CF6_9D12DCB7CBE933EF_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)OCC | 6866FCFA1F291E5D_992C516D6E9118FB_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=C(C=C2)F)O3 | FEE4939F145D2909_E12B816149200845_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C(C)C)=O | 21D746E84A6111EA_98C33C530FA6ACC1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)B(O)O)Cl | 5D8CC03D2CB5B509_55B2E591DFF8E8B2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC#C | 16B107A37101C93E_E5569C84AE9EB0F5_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC2=C(C)OC=CC2=O | 133C783AC1853B92_73B817CAF8D29EB0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC(=CN=C2)Br | D36A7B63F66958B5_C56F1C08A618B175_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=CN=C2 | FB56AC12F1F23241_C32C5A062A97F85A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCCOC | 7D03F47326B51E33_FEF2E698A1EF3057_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2C3=CC=C(OCC(C)C)C=C3)C4=CC=CC=C4 | A4BA84C89AC0A042_C5313F7E7F3C8A4B_6031_UN | 36 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C2=C(N)C=CC=C2)CC3 | DC5E3BE4E297C886_9692A532F3D0A524_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)C(C)C | 1A2B1EEA25B42A18_4144B7A5F488361C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2CCNCC2 | D6C286E258AB3392_A53B8B053E42F562_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(OC)C | C43FD61312D43393_1715A86FE16EA381_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC(=C2)N)O3 | 84DF4C062A1F8CA3_8553CE0172D7E9CE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(N)CCCCC2 | 3720A710AFC0240F_E6D630C8DCD398FD_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)C3=CC=C(C=C3)Cl | 2146217FED76D9DF_A1927119F92450C0_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CC(CC(C)C2)C | 676905DA9523599F_C49CAB2BC77787D1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(C)CC2=CC=CC=C2 | 4F49C069D424685E_4EBF5770D2AF8A14_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC=C(C=C2)Br | 9B7DED96274F5424_CD81009364294E1D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)COC2 | C2ACB03AD60F7C44_69338EA9AECD5259_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C(C)=O)C2 | 93ED3603D9294C21_892951CE51EE4144_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=N[N]2C | 837B7DAB9A554244_4D1954A8636A1B8E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC#CC | 1C8E46B607669C2C_37E2AF18862838BA_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CC[C@H](N)CC2 | A1CD94B55EB9044C_3C4150EFB44CC8E4_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(CN)CCC2 | 79754B0E762C6F3B_6B37160F878EC9AD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)[N]3C=CC=N3 | B4211FAD2A3894F5_7A710FB3A8D13166_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N)C=N2 | 40F0D980D2B0DA92_D35DC5D18DC877D9_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCO2 | 6F4835FE889683D2_DE67888216058F9B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCS2 | 7CF23453CF54B3B7_D8CD72EA25B042F4_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC23CCOCC3 | D11418A8F6BF0846_9F26BE70646ABF7B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2=CC(=CC=C2)Br | DA1F8BA923C35D64_60AD725FE202CA2B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2=NN=C(C)[N]2C3 | 75FDFC468B5DC749_4A684F7F139AA10D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CNCCC2 | F72505AC5C4C4D05_152A98BB75CD04E7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2OCC(C)(C)CO2 | 83B7494DDF4050C3_F4EA4D3769FB2BCD_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCSC)N | 64DE5DBF86B4929C_27A0FA8DE3D7ACC5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CC(OC(C)C2)C | CE8A620E21458467_10E9AC6DE92D81A2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCN2 | BF1E06275A65B98F_47ED2D69C27FDB8C_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=C[N]2C | 194418E59DBC9E1A_7B1E9496612EE2DB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC[S](C)(=O)=O | FFC0EF185A65CFD1_1252463BF945D3EB_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2OCC(C)NC2 | 674C79BBF6978EB3_8D7CAF0E521B5120_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C(CCCC)=O)CC | E3477B9108D7ADBD_17721863EC893C4A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C2=C(N)C=C(C=C2)Cl)CC3 | C04047953924207C_9DA40A0D9E61FA96_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC3=C(C=C2)OCCO3 | 80F3655DA2BB6F4E_0BD4CEA4BB4E203E_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=C(C=C2)F)F | F7F5B9B83B7CAE24_8D9897FD955A6A31_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C[NH]C3=C2C=CC=C3 | 833B4BD08EF52FFC_1CF6C9E54A308176_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[N]2C)C | 9D9FB79FB1DE4814_7099322E66D3AFAB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C([NH]2)C)C | 5C0F77F2C8725869_FDFA04D1EFD71C12_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=CC=CC=C2 | 0842E1E4290CB809_29562DC46B29B30F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC[S](C)(=O)=O | 49342A58D43B832D_E11B503BE8672968_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C[N]2C | 00801B7FF2049FBD_DC84A34BD12F8442_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)N=CN=C2 | FF1AB700EAE49F83_2CBAF6CA7C564183_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC[S]2(=O)=O | 7FFB5B835E977CF8_061E7AA1E606864D_6031_UN | 22 |
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