smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[NH]2 | 16B870D73E9FC815_8433FF1EAC4D2019_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2CC(F)(F)F | 02A7783FFF0C9D31_B2DA4999CDDEDA8D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=C3SC=C[N]23 | EFD1AE50BFCDAB91_EFC8CF98D59D6A85_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC2=C(C=C(C=C2)Br)F | D959F4F184CF770F_5495B28BAD16F9FD_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)C(OC)=O | 576453908264126D_CD86983C5831D887_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=C(C=C3)I | 40006EC84AEB4C03_C942808FC4B276D4_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC(C)C | A3B824B3CB32CE77_1694AAF376C795D3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C[N](C)N=C2 | E538C86E94349B2B_5F4B4C82EA35F56A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCN2CCCC2 | 1DDC351416DCEB1A_6E91DAE23E03404C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(N)C=C2 | 5D6CEA875D0E0E31_5242859FE959317C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OCC)C(=C2)C)C | 7A95C2E75E20B8CB_6FF960F321FEE918_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=N[N]2C3=CC=CC=C3 | 8596F73C27E5F7EA_9ADE4CA31828BCD5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(N(C)C)C=C2)F | 5E4D508A94F5A94F_4091217023383766_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC(F)(F)F | 70E4D2977D12EACA_8DB673E3D8F25D69_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC[N]2C=CC=N2 | FC599E1B23C3A6C0_BA4A9172FC5F5A27_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)CN | 1248755A7C29A05A_0FBAD0200DCEDFD7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Cl)N | EAF873F0D4705BD8_E3EF50207AD5DD2E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(N=CC=C2)[NH]3 | 96220F9DAF42C4EA_A1608BCBE190D915_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=NC(=CN=C2)Cl | EEF47F08227522F8_A9302A389C69477D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC[N]2C(=CC=C2C)C | 115BD1A727E267F1_16CB2CDF1CF7C32A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=CS2 | 3C5559EEF4CE3114_31A6D8CFAA9AAD81_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCCN2CCN(CC)CC2 | DFDE2B119A7734ED_F4A709BB3A8FB260_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNC(=NO2)C3=CC=CC=C3 | 7FEC0BCDB7ED53BB_1019F50BAE733048_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCN2 | A940FEF397D42738_44356C5536F5E3C4_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)NC2=CC=CC=C2 | A4B4EA199DF97627_8B2F10AF9E1773D6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC3=C2C=CC=CC2=CC=C3 | 5D08ADD5806255B2_BA93DA809A6F6C3F_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C)C=CC=C2C | 670FDD2D2442E3E4_1A6EDCD015DABDAA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCOCC2 | FDCA9B3150B11A9F_EE5A7828D197ABED_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC=NC=C2 | 5713FA0D37460756_409199ED6DD9DAD2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C | 151D69C2F79601F5_7D56D3D7729F7172_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC3=C2C=CC=CC2=NC=C3C#N | A10D243E80A08FD4_F92EF96C78CCC41D_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(C)C2=CC=CC=C2 | CC6A1CA94BD4603B_DFADF1368617D645_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N(C)C)C=CC=C2Cl | 71563CB73864A4BA_BC5F2475D63CEDB3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC2)C3=C(C=CC=N3)[N](=O)=O | F0C4AD6C3AD8CE52_32DAD3DAEC9377ED_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC4=CC2=C([N](CC)C3=C2C=CC=C3)C=C4 | 62D2FD31F197BA52_599F1682E609903B_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C)O2 | B3A804B2D4266572_1B51D9BEE64C6DFE_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC2)C3=NC=C(C=C3)[N](=O)=O | 46AE472A5F650B5E_389A6305AF88B2E0_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)C3=CC=CC=C3 | A948C73BC5FA219D_08C2176138BB7AB1_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(O2)C3=CC=CC=C3 | 8A39D46D7E0B6921_9A3F526E61EDE11C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCNC2 | E63D4E1F72362954_42AAF3FAD4E6DB01_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](N=N2)C3=NC=C(C=C3)C(F)(F)F | BF30434ECE18FB7C_B4B3F3CE73705A77_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=CC3=C2N=CN=C3Cl | 11FD966C27FB7F4B_40D9865925610E96_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(CC2=CC=C(N)C=C2)CC3 | 5F6915553E0B5450_65DD56CA42478EBB_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)N3CCCC3 | BDDDB1AD2309A250_BA7DC2B22E8B4820_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCSCCN | 24A9B051264ADB46_9F9F2D5B1DFB4887_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNCC2)NC3=CC=CC=C3 | F81626E7056E0F9C_9B13CB5D4B1CBE24_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(=O)OC3=C2C=CC=C3 | EBEECFFC07E5FA4B_7F1AB72EE84D5DF8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC(C)(C)C | 28D4D6067E1A0D5E_6C20E1D4F50B491C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(N)C2=CC=CC=C2 | 26AD7842458B7A10_8BE1BF5D99E7CE8B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC(CN)CC2 | E556677906FDC83B_D21D033B3C693CF6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCSC2=CC=C(N)C=C2 | FD2118CBDF987540_70244BF1C016B38E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2CCNCC2 | 4E227AE659B65221_3459ACBBF310184D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC(C)CC2 | 73F0FB5C240B41B0_203BDA436CBA64E4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CCCCC2 | 2217D131D3B83940_6F69EC86D3C8AA75_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN3CCN(C2=C(N)C=C(C=C2)Cl)CC3 | 6C0DE9E2ED31209F_730E88A599401895_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C(=C(C(OCC)=O)C=N2)N | 0897FFABDA3128F8_D71309C5C19D048D_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCCNC2 | 7D35FE44140C513A_913B5F021BAD00C8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)CC | 0173E6A3BA5849CA_CE3A78AAF904DF4D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=CC(=C2)C)N3CCNCC3 | 737CC4C7F19DD15D_B718143DA3EC75BA_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](CC(OCC)OCC)N=N2 | E12F542FDBCD05BF_2AC53E177BCB81F7_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)C3=CC=C(OC)C=C3 | B45382CD455E7137_F5D8CC370BF65EAD_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)N(C)C | EA0E074FD18B5E5B_FCD0D5F7A411B3AC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN3N=C2C=CC=CN2C3=O | 9893FB79789FF8DC_BC3A3B06B6F259C4_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C3=CC=CO3 | C83677E3330B68FD_A2487BB0ABEC51E4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2)CC3=CC=C(C=C3)Br | 38923B385E72BF48_FD62EBAECC1670F2_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2CCCCN | 341864A8687D8575_8159EE17B4356BCB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2=C(C=C(CN)C=C2)F | 30B974FFBA6E8602_91103AFBE1923558_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(N2CCNCC2)C3=CC=C(C=C3)Cl | 028836B1B692A4B2_BEBE1D521BBAE0F7_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC[N]2N=NC(=N2)C3=CC=CC=C3 | 34A3CEDFA9204472_5DAF2C8E92BA6B3C_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNCCN(C)C | B58383CB475EE8AF_AFD03C6245370169_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCN[C@H](C)C2=CC=CC=C2 | D5B9B8D2576C0328_7E6DC05DFA8532B3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]3C=C(CN2CCNCC2)C=N3 | 17F624ABB7955884_70A41DC614AE16B8_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC[N]2C=CC=N2 | 4BE79D4968A8BD5C_978799AD149E1527_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN3C(=O)NC2(CCCCC2)C3=O | DC3A3FF9121C8720_864C2D3E73B61BF5_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N2CCNCC2 | 466C0136814618E7_BC9369E45CD9F94D_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC(C)(C)C | E4B07A0D8DEF3423_AB11FE0305565EB0_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC2)C3=NC=CN=C3 | D1365197D4EB0369_DDC0F800AC0CE629_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)OCC(F)(F)F | 62018E8CD1616AA2_F5350F4C7DC64F55_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCOCC(F)(F)F | 840302BC47FAD649_731E640E8BEA1DB6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNCCN(CC)CC | ACC069F9E2624B1D_E195ABBDEB769505_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC#N | AB0E2C3FD9E3F12B_AB8B5E5095AB6080_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C)N | 796D35C87F967F07_CED3ED024FCEF70B_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(=O)NCC3=C2C=CC=C3 | 648A40281A6A5D4C_EB3AC16B6A980722_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](CC(OCC)OCC)N=N2 | 0A16FDD33630C655_9E2401A3BE26B7F5_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C)S2 | 6915EE46A572356C_409F9A3C1DC9EAFA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCCN2C | 71370BAA12C2722E_C9DB16D0213E2B42_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(C2=CC=CC=C2)C3=CC=CC=C3 | 8A2BEBAE7DAF13B6_6E0463D0E07C100A_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(N)=O | 6978B98E5D6A0783_37C5470B04CD61E9_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2=C[NH]C3=C2C=CC=C3 | 230932636FF9E209_2CBCE8401F87010D_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N2CCNCC2 | 466C0136814618E7_DE1E89082C2D5035_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN([S](N(C)C)(=O)=O)C | 0CFFFE32B8FB14CA_679A1C5D6517985C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)OC3=CC=C(C=C3)Br)F | 7082BA54830F06FA_8501795D907BDF89_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C)C=N2 | C602FD9DCC2E9B1D_ABA8828CC1A8805C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCCOC2=CC=CC=C2 | 8E36357622F42725_22DB3DB2DFD02C34_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=CC(=C2N)C#N | 842F8C0F42B0604E_2B0954DC85A82291_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCOC | EED4C0A72B9529A2_0CA977AE38CB7D1F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=N2)Cl)Cl | 388C0C469DB7DB3D_BD240A9C375345AF_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C=CC(=C2)Cl)Cl | 46039FAC6179ED5A_D88A33642A54770A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC=C(N)C=C2 | 3684B6284E8DD427_8FE10E1EF5660D63_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2C3=NC=NC(=C3)Cl | 49B0848F2B551FA3_C4BFD7E752D3B3C9_6031_UN | 26 |
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