smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2OCCO2 | 0EE6EDF16B084692_6B0E2F35EBCECC33_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCN[S](N)(=O)=O | 57E65A462B83B27E_F40490CC47A9B8FD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C(N(C)C)O2)C#N | 862B0CEF416632B3_0EC9D624C1F73642_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@]2(C[C@H]2[S](C)(=O)=O)C#N | 8800DA0F02122E48_26FB875E6A30AD86_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)Br)Cl | 3841D4C6CB3C23C5_D28E38BD733048C3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=N[N]2C3=CC=CC=C3 | AA09C6292F8F49F5_15EDB042F26848BB_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](N)C2=CC=C(C=C2)Br | A7BA0793662B613F_0C6B375B85C0CF33_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=NC=CC=C2 | DC20A5856DDEB378_B34C714B45C2189D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)=C)N | 208FC2478CBE2F6A_3B0BD8968C1CB875_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=N[N]2C | A2C445CCD7239777_A612297440EC4EE6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(NC)=O | EA9593E2401ABD1F_EE4AC9C0635C58CC_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)CCN | 6F7DC393117F9E21_5C62364AE7EC2132_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC23CCOC3 | CCC2434552C5D997_C1CBC657626B423A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C3=C([C@H](N)C2)C=CC=C3 | 27FA858B2D69D358_0B2207DAEBEBD7D1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC=C)CCCCC2 | 5B0549745848BB05_41B9B25CA919D90E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2CCCO2 | B2E0AAF76B22F1DA_B32C841140570075_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC(=C2)C)C | B26223F53A303694_01EDC93AD10D648E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)C(F)(F)F | 3264AEA9FCFFA37F_91AB0BB8C28C83EF_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=CS2 | 1C9C4DEA36080B44_8CA97B0F1F408A34_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCBr | 1576E704A0ABBB72_404D5C46543DF79D_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC#C | 339E07F699C186AD_597BF27D2C9D8E9F_6031_UN | 16 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C | 7772DF0D8CB5D458_5A637E7E5468B945_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC | 37E2D0620895AD99_D892020E552883EE_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)C | 0A62641AD61E08E2_EAFE86E04DE267DF_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C | D00C513CC544C542_059168F1F19B5BBD_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCC | F9C3D614E21230B9_55CC04E749A36D53_6031_UN | 16 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC=CC=C2 | A584AB3B136DF88C_CED0C334ECFE6C48_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC | ABAAD43E092CDC62_BA704FF3D385BCE2_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCS | 0ED26DE28CAD1C2B_43783D8916B46DAC_6031_UN | 16 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCO2 | DAC56C05A1DCEC09_DC1E7A564D0F0452_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCC | 508D3F71502FD96A_F99B88ED49BB6835_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCCC)CC | 7A13AE96634B4068_7A6A7DA543AE8608_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC=C | 2F18B1F59C53FEB3_37EA2F5F50530CCD_6031_UN | 16 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=NC=C2 | 7E0C43E0150A29AE_E226E7FBE37B585C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCCOCCOCCOC | CA0FA87EC2176B3F_7903FEBAA254059E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCC | 702883DF6B1C3700_4F607CFFFE97FCF1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCC | 73A25C311B805AC2_1E80A6369AFCAD85_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCl | 4F3BB0C0B1B65890_148B6732B1BFE29C_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC=C2 | 3A0072E8EA74DD4C_83A2264B3369C96B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)S | E9B6F255C3913E13_3180FA0ED99803BB_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[C@@H]2C[C@H]2C3CC3 | C1D305974C227533_3D9DA2A3F2EDC9AA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COCCN2C)CN | 88B2BAA1F8E0693E_076C89536FE3AD5C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)C(F)F | 2DFA8208D10EB1CC_92AA24F7E3D913CF_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)F | 2FBCBAB1617E48A6_AB6E8622E78C3ADB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCC2 | 850B9FC8AB67DF97_16EB084A8EF7EC7D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)N=CS2 | B89232598CBFC9C6_51D0C9474CD7653B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)Cl | 494DAF24099556D6_5B7D9D3F27A09802_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=N[N]2C3=C(C=CC=C3)Br | 056FAFB8302954C8_AED0AAB3A3B13871_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NN=C(N)[NH]2 | 2F7D14E0E0D7837E_0EFBB363759240BC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(C)C | 8BC4B6DE560950A6_EFFB67B30625CF25_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CS2 | 73E2BF4C1D3A2085_88DDFA9370A31184_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2 | 43AD97973F80FDD9_37DBB630FA08C30A_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CN=CC=C2 | 1023A1E6FEDE7802_DB7ED4CE19A42447_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCNC2 | E63D4E1F72362954_918DCEA67FE38837_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2OC)OC | 94D67F6699D858E3_12846E88F526D716_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C=CC3=C2CCCC3 | AD6F457AB8F1C774_FFB7D238E9E786FE_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2C[S](=O)(=O)CCN2 | 14B71842872871DC_1B43EEC30E522BD8_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCC2 | 23F697449A78011A_BFD4B4E278F79616_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2)C)CN)C | CB1BF6B26DB46589_0C01274D25FAC5A3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)C(F)(F)F | 73F3A2D063B247B4_E13CDB529643CC74_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCBr | 1C1488BBA5331842_92769C805843EA1E_6031_UN | 16 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC=C2 | E11D34B77BB8F32C_47614FB1723D6392_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C3C(=C(C)C=N2)C=CC=C3 | 740220651F627AF6_6F5A2C98EDE8CE46_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)OC)OC | FBA2855452291155_982CD9690055A3CD_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCC2C3 | E9DBA71CC0636AA7_416EC9C6566A010A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NCCNC2)C | 645740AA9A178670_B8AF9B4988FB7852_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CN2CCOCC2 | C18536D38E72C817_20429206CFC4CA6B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H]2C | EDE0D2659D736533_AF23DED431FCAF32_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC=C | 5401E0324F0311BA_69540AFE8114100D_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC(COC)C(C)C | EE080D5322B390F8_E988D8A7E9F58505_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CC(C)OCC2 | 437EB5A932923F60_947481CE34E13086_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CC(C)(C)OC(C2)(C)C | 69204828DC8D3D30_0D88864A0F61560A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](N)CCC2=CC=CC=C2 | 1796B3D188102CEB_B07EFA1EA2120166_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC#C | E18FDE8E02073286_A85CA0A547061061_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=COC=C2 | FDA6EDD92F88764B_BC3132582512A232_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)SC(F)(F)F | AB87503BC2EDA187_4ACA2DB42151B29B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=CC=C(C(C)C)C=C2 | 596BB31CDA30FD98_BD9ED27C06443308_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2CC2 | E4C2A071682EEC77_D83274A50BD26B24_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OC)C=C2 | 99343C3D279AD0BC_281B3358B06205A5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)COC2 | 0C6F9A394F3CD53E_B0B0B98C11AF869A_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC(NC)=N | 9604E9441A9080BB_46DD0A4A02E48ACA_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C=CC(=C2)Br | 69841B1144F53143_EE124166B332F32C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C3=C2C=CC=N3 | 25EFA8751BBCEA45_0596D269AB78D491_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC=C(C=C2)C(F)(F)F | 6C62618A8EE326A9_C6CB7EE684C009E2_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC#C | E5936E5284F07BFE_4EE20592A77C0F90_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCCl | 1A3DA5A7CAD33F72_B236D37987030AAE_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCOCC2 | 90BCB95FFDEB2042_0C315AE4FBAC610A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)S | 5A7CF8F936E16C30_D77FA9EE1D6CD7A1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCCC2 | A3DDFB342FD822A5_63146048B3B6D463_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=CC(=N2)C | 5B173212CF707712_7612CA4571FC1B10_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](N)C2=CC=C(C=C2)Cl | 4C8AB494D34F30D5_26DE380D4146CB57_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC=C2 | 2CF39A766C50ED8B_1670BD7C041A60F1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCCC2 | AF53BB02025D65EB_BFDC13CC65C10ADA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)OC | 64A5B56F726492D2_6E6F7D019AA36585_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C=C(C(=C2)OC)OC | 1F1E35973250D20E_88C7CC12A429885F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CCl | E6E4F07C9535B8A3_522FF278F6632026_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCCl | 5DAFA1AD8506674E_779932607728C739_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCO2 | 5354E25E6CE241C7_26A921DB0D5AFD46_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)N | 7F2772D7CD20044C_18B8126C6897A995_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC3CC2CCC(N2C)C3)=O)C4=CC=CC=C4 | 19C05ADCEAF44AFC_A27DFB280B78E56F_6031_UN | 33 |
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