smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCC2 | 5951FC373445BAA6_A79A1291D0AE589D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC=N2)Cl)Cl | 6F5F1D8AAF301671_625BFBB5B9F1BF88_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(CC)CN | 3D8856BC6577FF43_08B8CB7BAED8678E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCCC2=O | 9A70BF790CB2C10C_81FA2DF5F2CE92A6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)=NO | 6D47F2B875ECA928_0CBF798E15326173_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)Cl | 333359C788C2ED5E_E8745C115154EBBA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)C)CN | 20E3298F3D71FC40_47DFF7146D7803A0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2CC2 | F9C9A4F7ED782FCB_3D337E5A5AC42344_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=CC=C2 | A0F91CD05BAD85CA_BD07E61FE32216A2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2C(C3=C(N)C=CC=C3)=O | 2AD456DEF1DF5D5D_14FD8AC7D54C7614_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2C(=O)C3=C(C=CC=C3)[N](=O)=O | 42ABAB8356456D69_FDAA11148C53FC76_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC3COC2(CCCC2)O3 | F02E855C18147F03_DFEDC8B2662E7110_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C(C)(C)C | C33D6844CC731556_5006C928998332AF_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CNC2=C(C=CC=C2)C3 | A048E02451594900_D82B0727F1EFAF63_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(NCC)=O | 8D062337E4B6AA88_70822BEE3A6C1EE4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2(CN)CCCCC2 | 0F50453D29F62AF1_8A5EEAF9162825B9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(N)N(C(NC2=O)=O)CC3=CC=CC=C3 | D077196D4DCE1FD8_C545D9DB5A9A6450_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CN=C2 | E376681371014F5D_7F968B652E9DCF5B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC=CS2 | 3886EB7771FC2171_FDA761781DFAF6E2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCNCC2 | EE32B30F7EF29603_8386828ED53E561F_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NC(=N2)N)N | 1F41C1E9C63F7D43_77AC6637003B2EE3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=CC=C2)Cl | 1394820F040656FA_07FB5517435104B1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)C)NCC2=CC=CC=C2 | 21E382B8EE5F2AA2_05C70B9AB8811EED_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3=CC=CC=C3 | C5E018C3495D01C0_27CB2BCCD56C41DF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C3=C(N=C2CNC)C=CC=C3 | C5FCE37B15B9F5F7_FC952E813D9DE042_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2C | 39CC2E94857C1CF4_990D2DF5DE98A74E_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=C(C)C(=N2)N | E2D2C30675F613A8_17CFDAE328D0B519_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(OCC)=O | 36AB20A227BE470A_EA5E339D0A18C79D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2COC(C)(C)O2 | 76F5E4E76690B5CB_97178D1FE8A9B26F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)C3=CC=CC=C3 | 09212141E0FF0075_4C2915EF2A93FB07_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCC)N2CCNCC2 | E39D4506547D0DED_202DAB38184F97DB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C=C2)C(F)(F)F | 97CFC8E27FCF7C82_C6AB75757D04E25D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN=C(N)N | A0E1F7727276898C_E65CDF8C035629CF_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2=NN=C(C(F)F)[N]2C3 | 8390E7CA85A8C668_CBD2BBA2B2A22D17_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=N[N]2C | 7C7CDBA75F5EFC83_95F439E564E87DBF_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCNC2 | 23A57DC964788ADF_961B6C5FCAE5601B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(CN)C=CC=C2 | 12F20D205885E540_AAD070A0ECAA9CA4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C(=NC3=C2C=C(C=C3)Cl)CSC4=NN=C(O4)C5=CC6=C(C=C5)OCO6 | 293D7B2F05EDD6D9_48F67258554C708D_6031_UN | 41 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N | EB6D75A26ADF7169_2C7D6279DF8B63B2_6031_DP | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=C(CC(C)C)C=C2 | 56B99E531B9077FD_AAF81A0ACC98EF63_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=CC(=C2)[N](=O)=O)[NH]3 | DD958699CC8A949B_3304181F58A90DCF_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCC3=C2C=CC=C3 | ABBA96B42227A09F_CE619612E944A6B6_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)S | 7307E99142859340_50B6BA36330DFB81_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C)C3=C2N=CC(=C3)Br | 87308CECA3FCAB05_5F3F764DFDF21F05_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=CC=C(C=C2)Br | 93D7B24D04AFA8F4_FB31E2F18D40B4C9_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2CCCC3=C2C=CC=C3 | CE8473166F735EF9_45E72E005B8554A2_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C=CC=C2)C(F)(F)F | 6167587C172B1189_61F22827071961E3_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CC=C2Cl)[NH]3 | CDFA003EECD2E9C5_FB8297D664DC8BD6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C(=N2)C3=CC=C(C=C3)Cl | C4DC35C536572087_D76A4FD51ADF2F71_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2C(C(O)=O)=O | D3016E0E3E4E97AC_68CF0AE349C58455_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC3=C([N]2C(=C(C(OCC)=O)C=N2)N=C3)C(=O)OCC | A93B44DCCF090015_D3F05CA246068CA2_6031_UN | 35 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C3CCCCC3 | 94CF7CB9B82D6C12_4E136A20BE50E24C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CC(=C2)C)N=C3 | 8587CC5B6E1C946C_465859EEC887823B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC(C)C)CN | 54532034D151F386_8ABA0D4DB4E7BF97_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)C3=CC(=CC=C3)Cl | A946CF61BF6BC9E8_3526686C0F2BD27C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2C3=CC=CC=C3)C4=CC=CC=C4 | 86D062E998063075_527A5A06EAFC0625_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)OC3=CC=C(C=C3)Cl | AD98629D854B4D2C_B4E0BC9BCF50696D_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3CN(CCC2=CC=CC=C2)C(=O)C3 | 33B51BEB430C056D_4393FB600C87EC24_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC(COC)(C)N | DD019E9623370227_5E985AA835251B27_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CBr)COC2 | 3D0963CF03F377CC_2DA456C80FB7DBFC_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2C(=O)OC3=C2C=CC=C3 | F42903EC8D410E88_5C93FAA68453B898_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC3=C([N]2CC)C=CC=C3 | ACA6AF25AF19C57D_1960FF47C33FB290_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CSCC(N2)C3=CC=CC=C3 | AA4FCD7C3D3EE683_0E6DAB311B6DF82B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(=O)OC2=CC=CC=C2 | 7E4415A04498B054_F607A8ABD1FD51F9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)[S](=O)(=O)N2CCNCC2 | 5AE11F849BF811A8_959AEEF5C0A535DA_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2C)C=CC(=C3)C(F)(F)F | 66D522CA8C156E72_72282668B5EC6453_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=CC(=CC=C2)Br | 2B6F555D4C273FC3_8D08A07EE4887DF7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC)N | D5A466EB1B8FC66C_7D2C9E9967B655DD_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2OC3=C(NC2)C=CC=C3 | 8C31164033D306FF_5C435CE1EDFAE804_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](CC(O)=O)N=N2 | 85DE19E2039E1880_D95C1964957EBCFA_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(N)C3CCC2C3 | 6090EA976D2FDDF8_8024851A8FD32DAC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2N[C@@H]3CC[C@H]2C3 | 4EC41BED5905D064_5F0911A104B30F5D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC2N)CC3=CC=CC=C3 | D52FC72006EE236C_DE3CDD994BDBAABF_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C(S2)C)C | 48D6876BCEA75D74_3E9CDE992A146D1E_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(C=C(C=N2)C(F)(F)F)Cl | A593055EE748B252_CBFC8C052729B707_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC(NC(C)C)C2CCCCC2 | 70F97AED8A18FA4F_5A6AE88FEC122934_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(CC)C(C2)=O | 1760D98347BD2D0F_8DD3E26573B43E4A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(CC)C)N | E8EA3692938E427E_E20B70D94AC68223_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C)C2C3=CC=C(C=C3)C(F)(F)F | C26F7289B0A98FA3_663B3801DEA3740C_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(CN)C=CC=C2 | 667F58E30FB06911_6E73A24CB8554F3C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=C(OC)C=C2)C | 83F5ECB210AD04E8_1DD91BDB23ECC41A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC(=C(C=C2)Cl)Cl | 522F98AF3C40F244_1E96762AA36E262F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(C)C)N=C3SC(=N[N]23)C | F6F51409C79228DE_1E44301666E99675_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CNC2 | 8B1EE514A8AE0FD7_4382698B09F23C4D_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(Cl)(Cl)Cl | 442FD5FA5C8ABEDC_241788E7D3A39BB5_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2CCC | 896B7A377BB184D4_D6C294F30D269548_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC=C | 83FB365886B6AE05_F14A6208466A57F9_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCOC2 | 45B1BDF55BAC8602_1FB5CFE922C7338A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(F)(F)F | 402C11DCB5B074F5_247CD827277493EC_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)SC(=N2)C | CB315711E2D6E463_61B666C9BAAC12B4_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2CCC)C | 845187000D701542_70446C4A5B52E345_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(SN=N2)Cl | F2180ACF0D655026_37DB2AFA46B8D6C3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(C)CC2 | 7B9F8BC0357E7495_18A4F03DC87BBD9D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)[S](=O)(=O)C | 0D00AD9E1B898B27_CA23E465458D53E5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(C)C2 | 272BA219931C3E35_C4745C057D562636_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)CCNCC2 | 39D9FC4B97893E63_0D72CFB28068D06F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CSCCN2 | F8606799FF9984A6_B51AFD3E574D7CC5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC(=C2)OC)C | 45F25A57D0DCE677_6254D4680BEDE197_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC=C2)F)Cl | 5A50A72666B7B8CD_218E0CB331E6FC8E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCCCC | C17171EBC891DFF3_32332005368EF77E_6031_UN | 21 |
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