smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCCOCC2CCCC2 | A43004BD43985C30_CB01FAF5DAF040D7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(OC)C=C(C=C2)C(C)N | 262388C8C93EA620_0E7E1BDC4522140F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCN2CCOCC2 | 2296780B1A6E4A29_6E49490095FD57E5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCC)C=CC(=C2)N | C43D37521A4EBD04_5E4BC08A3D004CB8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=C(OC)C=C2)Br)CN | FA27822B47723B5B_9D9FC25B31FE56BB_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CN=C[N]2C | 59383D23F38A1F46_81576327F87AC638_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC(F)(F)C2 | F9B8ABEE3E24B58A_A0F39EBC2BBC6B3A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=N[N](C)N=C2 | 1AE3D607A9EE8224_E3B152B7B18E29D1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2OCC3=NOC(=C3)C)OCC | A76D0F2B9E9FE3B3_B31E3517D67628D7_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=C(C)C=C2)C)N | F908E8BA5C70603F_EE1B580969DC93DF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(Cl)S2 | 250E555D0A6676A4_1CCA95761F54ECC6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC3=C2C=CC=C3)C | A756F91407FFE7DD_CF61894DFE2F2CEC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(C)C)C=CC=C2 | E5C75188FA79F6E8_CE0A4D99CBA897C8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC(C)C)CCOC2 | 31737D932DF1CCE4_F19133AA1B7C6640_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)CC2=CC=CC=C2 | BDBFF52359DBE066_DE06632560CB5E81_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)Cl | 248BA40C48EBAD4A_9E784D362CEFD8AE_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC(=C2)C(F)(F)F)S3 | 759932A447CF4BA6_24503473C05B829C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC(=C2)Cl)Cl | 9237D4CD131AAD35_4A22D03A4F2CC98F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)(C)C | 10B730C4B530B06A_6372EB057DA4C98B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C(OCC2=NC=C[N]2C)C=C3 | 626358E1572C7A78_91925B019185277B_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C[NH]N=C2 | D1476A31B151F081_07D5934D8EC66F26_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCCC2 | 2D2E6F78AD95E5CE_9877629D051E854A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OCC)=O)CC(C)(C)C | 4DF234BFE343B5B7_437DFA8C712FF292_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(C)OC | EE5E035152DC9189_7C94C81FD3B32C34_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C=C2)Cl | 216D0AF41B040214_592B61442FC4E1FA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C(=CC=N2)N | AD1D759CCD048A40_37496CB911616616_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=C(OC)C=C2)Br)C#N | DFEB471DF30B2C87_43E138BC3F5FEF25_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC4([N]2C3=C(N=C2C)C=C(C=C3)N)CCC4 | E0BF77B9429C277A_2C4CF270E9306232_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[NH]N=C2C(F)(F)F | E5971AEE9EC066C1_970913F0AE11E6AB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=C(OC)C=C2)C=C3 | 693F3296F95F73FE_DB8D36FDBC7B3BAB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C2=CC=C(CN)C=C2)CC3 | 35A25308071CADEA_41A5469CE9707E3D_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=C(C=CC=C4)Cl | 0A00CD64A5581BDB_775451569197EE25_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C3CCCC3 | DB74A19AF7F0039F_8E10B2C76CF19F39_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCCC2CN | 11A8CE7821B8B081_19FCD4209E6AC25D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC(=C2)Br)F | E0E9EADAE35D783B_DA77B8310E8F4EE4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=C(C)C=C2)Br)CN | D7D67C99E5F73BBA_F3FAE5E3DD28288B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2CC)CCC3=CC=CC=C3 | F9E87899D0EDD2B7_2D35E940686F9314_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=C(C=CC(=C2)Br)F | E0E9EADAE35D783B_6F5519B749958790_6031_DP | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)C2=CSC=C2 | 87F6F5657BD37287_6D64361A76514ED7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCNC2 | EFE25D3458E36F90_4ED3AE2F2A826AA8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2=CC(=CC(=C2)Cl)Cl | 40D0C4DB9F2F961F_43050D427EAF582F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C)C=C2F)F | 1F31099D2FBFB8B3_7E3A92DE0A072423_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CCC=C | 03FFD7D1B2B488A6_6ABC0DC8D14572D0_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(S)CCCCC2 | 9E993F168CD26696_58654B9B4C8B7335_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CN=C(CCC2=CC=CC=C2)S3 | 9181A23103574D52_BA76C3923202C21D_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC=C(C=C2)C(F)(F)F | D22A1775AF4A84C3_5D84D03324657F46_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=CC=CS2 | E16B70CD92FB29E9_EF58BFA31938DD11_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=N[N]2CC | 6533A8352D343F87_71B7BD431396EB1A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2C(=O)C=CC2=O | FB4F9742AAC3EABA_3B00F0D7244F3633_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC2(C)OCCO2 | BC1FD46BE4F6C044_2114DABA11112F27_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=N[N]2CC | 4675EE55136E59EA_F8844D5AF756F5EE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)(C)N | 8EEA257CC93ADC18_F6BBD117EEDE3F9A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=N[N]2C)N | 70768F908871237A_F3ED774FA4D01953_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](CC2CC2)N=N3 | 428A606D157A3F5A_78E542E3F7D42526_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C(C)C(F)(F)F)C=C2 | 6733425564C11CA2_D248AF4657E609AC_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=CC=C(C=C2)Cl | 56450A4820BBF5E3_50BF572FC982251E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C(C)C | F6438FC245A58151_77A92DD8A31E2D81_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=CC=C(C=C2)F | 337A94644A99131F_E1EC3F94B657D8D5_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(F)(F)CC2 | 209D1F69418DC2E0_46FCB8D2E2BB1A37_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CC(=C2)N | EF95F94F611FA5AC_1B08AD19F2D57C34_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N(C)C)C=C2 | 6956E5B41B240504_BC21BBF9354AEEB0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)OC3=C(C=CC=C3)C#N | 7CE0704A16F85598_E1DDF7DA36B2621A_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCN | 92799DDAD98C6BC5_1FD49CFBE8E63013_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCBr | C097CBFF9B7A0FCB_42CCD3D309BFB940_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)Cl)Br | 85B23C665BB4F183_4969F56D19141091_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](C2=CC=C(CN)C=C2)(=O)=O | 9656394B3FB67B04_FE9A2DFD5FFF1A3F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)CC3=CC=CC=C3 | 2C5645A6E03C9D42_7E39FD5E8159323F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C | B20E341D0D77D604_DE5246C1E29559E0_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(C(C)=C)=O | 5862443BA7946013_E9585FB25AD1B943_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(C=C2)Br | 37B5F4048DA3C041_51926C6C4049BE14_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CC=C2 | 110A668CD0842665_B6524B1FFCDF5447_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)C2=CC=CC=C2 | 56C67540F96FF3C5_4BA34A6989B946AF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CCCC2 | E69DC1C2A19589E4_C13D7A29058B77CD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)=S | CC03AD1B89522C2B_77C05284957D3AD1_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC=C(N2CCN(C(C)=O)CC2)C=C3 | 32335897B682FA3E_FE87BC13F1B8B714_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC(Br)(Br)[N](=O)=O | FD1C80E99DDB1C20_9C223071377494B5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](N=C2C)C | 959D5DE7C0C3FB2C_C968190923AA0BFB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=C(C=CC(=C2)Br)F)C#N | 6D2E2D15472157C4_33AA81EF8394DE9F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC(=C(C)C=C2)Br)C#N | 18981DA64A8D6497_05832CB08203A4CE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOC2=CC=CC=C2 | 01EFFE03112DEA4A_D790588B600435CA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)[S](C)(=O)=O | 4E91EDA80FA3BA54_4ACA28E834CF6D45_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC(=CC(=C2)F)Br | 6A852609DBB127C3_1BE520CC13FBEF8E_6031_DP | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CCC2 | 9637D2DDBFCB307A_3123A03FB50CDABF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCCN(C)C2 | 6DFC0AE47F2F995C_ABF0B0C0825B5CC6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(C)C)C(=C2)C | 6313E71B2163AB9F_D554E697DDDEAA75_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC(F)F | 5C16A7C4E320D690_29257039C8223D32_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=NC(=N2)[N](=O)=O | 7D7DE2BC004427A4_224CCD3521B61B2D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)C#N | 72F29297C29966CF_BB64CC4A8E789470_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C)C=C2 | AA39DB15EEA6D115_F8071024ED96CD7B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCS | B22EFD2957E4B738_76588F62EFB5E4F6_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)OC | A1602616DC430F5B_AA89CC57EF5C8523_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)Br | 881C6E0DD4CCF196_C89A85BAEB65F822_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C(C)C)N)CCCC2 | 2E86A84CA75004B0_E25304AB98DDEBF2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2=CC=CC=C2)CCCC3 | 1F8B0AD4AB1A6301_D83CED908CB48F06_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCCNC2 | 37B2BCB36C046106_78C870F5511F154D_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C2)C(=O)C3=CC=CC=C3 | 79DB42D250A16017_74AF20848A30E1FA_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCNC2 | 42B4EABF2B860DDE_3A25D3D8736AF51A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2[C@H](N(CC)C(C2)=O)C3=CN=CC=C3 | 3D80F4E72B4BCD12_0E886C9681C8F8DB_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCC(C)C2 | 976192B5CD747239_C66B1007FB21173D_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=NC=NC=C2 | D3C5EEDFA7BE1FA7_D058E4856A4F0FFA_6031_UN | 20 |
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