smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=CC=CC=C4 | 602D746A07BE880B_DA3870C8F253DC52_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N)C=C2 | 147E58961B275087_6B4A68274BAB2BF1_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)Cl | F49E34811E6889AA_B70922DBA986339D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCCC2 | 6379C0E9B3E52A5C_C45E00693578E34B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2CC | 5A696BB6FC73E8A3_091509C0C667D621_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C3=C2C=C(C=C3)Br | E0344B3FBA8A94E8_1C5A45B040237E73_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=C(C=CC=C4)F | 22DEB3E282984AD5_072A98A7D9676512_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC(=C2)C)[NH]3 | 900E28CE86348234_DC45C867B0F3C23F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=CC(=C2N=C3)C#N | 2D995E81777CD35B_AF0C2543E84640A0_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=C(C=C2N=C3)C | 21FF0D2345ED2B54_DB55A6FC5E219B91_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCCCCCCC | E742E9678C87C7EC_9F7D523956E67894_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)N3CCCC3 | C239A5506CF33704_C4EF60886FC564A8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=CC=C(C=C4)Cl | EC4E9961E42C0964_0BEF6C7401433350_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2C)C=CC=C3 | 5098C745AD2BB0C0_FAB4A246B4FE687B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2CC)C=CC=C3 | 4D779D60BCCC8EAA_38B542FE83E38010_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2CCC)C=CC=C3 | ECE129C83B7CE837_9B7A6C4AA0D24349_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)CN(C)C | E31270A76B95BD89_E76235DAAB9E05FE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCCCC2 | 0844FAE7C5759B2F_530B5BC129CB3C46_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2CCCC2 | FA630FFD1BF9FA22_B467BCF81E2369E3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2CCCCC2 | F6342F77135937F4_AFEAA69B07330EAE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCCCCC | A71514457BBD5F35_88E4F3CF7C79F2B4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CN | A150D759859BE3B9_E04EC56F0E4D88E0_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OC(C)C)C=C2 | E47C97A55AA25517_EE061C9CB2508382_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=CN=C2 | 3B0B9A7A10629A33_E4D3810FED3CF9D0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2CCC(C)C)C=CC=C3 | B62AAB5B8D411892_29315770B50DBA90_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC(OC)=O | 91406B4B32913C6E_72240EEBC973E208_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCNCC2 | F0BE90D60C1FE062_AE3989D2D5ADA10F_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C)CC2 | C5F61823BE3F9800_59D7CACC5ECB57E7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC3=NC2=C(C=CC=C2)S3 | 32468B7E1B55B602_9D727A091C70E750_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCC(C)C | 242A14B5D04D7E17_24AD6018EBF398DC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=C(N=C2N=C3)C(=O)OC | 2816ABCC780979CD_CE26BEB45DBFF2B4_6031_UN | 34 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=CC3=C2CCCC3N | 90404CF713B2E0E7_05E24A109ADC08AF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CS2)C3=CC=CC=C3 | 28C411ECB0DCA3C8_CAB48037896D3D2C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCOC2=O | FF10ACF2A32325EC_4CCA2152B49B1DDF_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN3C(=O)NC2=C(C=CC=C2)C3=O | C987BB303D3A9FBC_36198F2291E51B85_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2C=C | 05D7CCA7598BD1ED_613AF1AE1CED6F43_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC | 3B24AAF7EE27350A_BB2FB15C2F322478_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCOC2 | 4D2EE35A3F762B7D_4F6437C856690958_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C(=C2)CCCN | 87D31723AA3533BC_FA54A8CA9D0904C5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2=CN=C(C=C2)N | D40543D2B1FAA3C7_EF7BF7224687348E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CN(C)C)C=CC=C2 | 0B28C244D93793BE_70F71AC23F2F5035_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=NC=N2 | C70EB6F2D91737D8_583CBE79C5C74F92_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CC=N2 | 2D7FB85AAD276136_59B7EC033D6F5597_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(OCC)=O | 70EFDC890704A12B_B661EADBA221FB62_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C=CC=CC2=O | 4F57FE3AD8C447DE_F9E1ADD538C34131_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCC3=C2C=CC=C3 | 8D63D80988C17FE8_08936E95C67A70A3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(C)N | 286351871196776F_1ED275BE8A5C9A2D_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(N)N=C2)Cl | CA06A7CEBE2F29AF_D24024B026F1D51A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(N)C=CC(=C2)F | F51C115355BAEB18_3DB0C2462904053F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=C(N)C=N2 | 58BA1BF9DBAFD053_60BC11F64159CADA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C=CC(=C2)N | F9D0F4BFEE29DD8D_8A5A90806E710AD7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=COC(=N2)C3=CC=CC=C3 | 566957886BE9DE55_107994FD98F2CF36_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C(C=CC=C2)Br | 5D1F4874413D56DD_C6EB894A4CA70435_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N(C)C)=O | 28894437D0631C6A_696CBA669022BDEF_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=CC(=C(C=C2)Cl)Cl | B825A4EF80B3034E_CC703E9EFD2A95CB_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=C(OC(C)C)C=C2 | 32CBB1B24179CE28_5ED391096DA8F3B9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=C(C=CC=C2)Cl | 62199060B74575DA_443C9C9AE3D5BA79_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCCCN2CCCCC2 | BC2468762E38E298_37474A7A28EB2FB5_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OCCC)C=C2 | 0FD134340EB2EF3E_B17F72A2C463037F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCC(F)(F)F | 490393309D89CF08_2A272B8B2ECA0728_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC(=C(C=C2)[N](=O)=O)C(F)(F)F | 41DF576FE5849950_F302A8010BD6E919_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C=CC(=C2)F)F | D28D95E9A8F9DCEF_ED64EF60CAE86868_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(N(CC)CC)C=C2 | 469CDE39A4BAD1CB_4382161DAFA236CB_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C3=CC=CC(=C23)C | 19DC8F9EA4847389_84EC3DD144C043A1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C)S2 | 45345B86788DE405_9BC80311E53245E1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCCN(CC2=CC=CC=C2)C3 | FCB6B752788D1A1E_33606DD18540C654_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C=CC(=C2)C(=O)C | 62B5598E29323627_87160E928800B255_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N(CC)CC)C=CC=C2 | 237F9A553F6239E0_3BF5FC0D92736A72_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)N3CCCCC3 | 74DE7581CCB46FDD_58DA6BF1F2A0CB30_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(CC2=CC=CC=C2)C3 | 709D86546B7A994F_7EDB0653A681D4F9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2 | E8769D8ECB9E730D_251EA22815B962AB_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C)C=C2Cl)Cl | B3DEBD4B4A37B4F3_872D504CCA2572F9_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C(OCC(C)C)=O)CC2 | 73B83C47BAA06677_915320B56B2A87B3_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCNC2 | 43915F5E078D0CF6_E5A7A3F99E6E2AA6_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2NC(OC2)(C)C | B40697BEB87D894A_7916D1DA255FA6FE_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([NH]N=C2C)C | 072EC4212D55444B_966D6DA6BA8D09AD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC | ABAAD43E092CDC62_CAF32070AD41AC65_6031_DP | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]3N=C(C2=CC=C(OC)C=C2)C=C3N | A901CCAA311EA896_503AA8D21B073B77_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CNCC2 | 47734D0645D827E7_D1D26FA041155B9F_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CNCC2 | A79CC18480AAEA4B_4AC343BB1C251534_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C([N]2C)Cl | 95487018B6C384AC_3E6E399EE920069A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCCCC2=O | 235BBC796C89D0B3_4A3FCDC5EC944DF6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C(C2=CC(N(C)C=C2)=O)=O)CC3 | E7F124A53F4D735B_8BE7EE62D310464F_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCN3CCN(C(C2=NN(C)C(C=C2)=O)=O)CC3 | 43CC0F0E2169E5EF_15D7DBF5CA57F5AB_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2COC(C)(C)O2 | 58617CAB177FE0B1_90D55BEC84E2B2E9_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCCC2C | 93141E365863554C_038161559303ADCF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C(C2=CC=C(N)C=C2)=O)CC3 | 14B06FD7E2522E5E_5B193F5EFE3AD3F3_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(C(C2=CC=CC(=C2)N)=O)CC3 | 486763F0EF2858C2_98B372E57528E01F_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N]2C=C(Cl)C=C(Cl)C2=N3 | 0DA42D8E13231391_6375FA80D89A4D5E_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCN3C(=O)NC2=C(C=CC=C2)C3=O | 27190FCF02B83634_057BA10C742A4E7E_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2C(C3=CC=C[N]3C)=O | 7C9C211A32BF34F1_3450BE7D7B72022C_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC(NCC)(C)C | AE4271E690F25D83_FE296EF16926816D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC(C)C)(C)C | BE43B72E01198C46_DEFDBE15B71C11D2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=C(S2)C3=CC=CC=C3 | 29FFCA4A31F16117_C0E4063A8AC79FF8_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(CC2=CC=CC(=C2)N)CC3 | 0C2E1898A1D4F408_EF1BE0C3E66BCD6E_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)C3=CC=C(C=C3)F | 9C21040DE9D59F13_2F0D87C0B242D4A9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(OCCOC)C=C2OCOC2=C3 | EA90761AB2A366C1_49ADBF9541DDA8A9_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC=C(CN)C=C2 | 41AAA6FBA4EBD330_63C1215DBFCF4915_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C3=NC=CC=C3 | 996CC08C9EE2D4FE_0A1E78A33F053DD9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)[NH]N=N3 | F2F81D21388FC0C6_C900085CE8CA7948_6031_UN | 23 |
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