smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC(=C(C(=C3[NH]4)OC)OC)OC)=O | 0D6C7B30400622EB_6214658100AD5D57_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](N=C3C)C)N=C4C)=O | A37F45103CC9F2F5_9A04535AE589352E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC3=CC=CC=C3)=O | 7CBB7D31A679BD9D_27CDFB5D707F7A0F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=C(OC)C=C3)OC4)=O | B1D69CFFE6444D0D_12B5AEDD1148E9EA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC(=CC(=C3)C)C)C(C4)=O)=O | 3695CF3F5A6EE160_A1DF3FCFB035A4A2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCOC3 | F6BB88FE24859EB3_45B3EFEE601BF6E3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=CC=C3)CC5CCC4C5 | 6A72FF4A5DA520D9_A2CD21480BE92232_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC=C(C=C3)F)C#N | 32F258CDF165F7EF_86F4737F0EA275DF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CS3)C4=CC=CC=C4 | 17FB0530ABA26CD1_024A75C63DD54822_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C)O3)=O | A052A550EBC1A7B3_3F1047D73DD16F1E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N[S](=O)(=O)C4=CC(=C(C=C4)F)F | 2016019EAAC82FFD_155BBD34844508AF_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N)C=C3)=O | 04AB149C54169A2B_5A22B73A84F10258_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)C)[S](NC4=CC=C(C)C=C4)(=O)=O)=O | BCF0A03F5CD2388F_64E02BC1B94ECC44_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(C3=CC=C(OC)C=C3)[N]4C5=CC=C(C=C5)C)=O | A8D5140D69D1F1AA_F9175E3D5EC9F771_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OC)[S](NC4=CC(=CC(=C4)OC)OC)(=O)=O)=O | 0B822818E1CEE492_B83AA6E6A43B6843_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=C(OC)C=CC=C3)N(C(CC4)=O)C5=CC=C(C=C5)C)=O | EB30A01B487D6422_313E8F861DD5FA55_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4COCC(C3)C4=O | 5718D4AAD62DCB63_E7E15631391DC3E5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=CC=C(C)C=C3)=O | E2FD72182FB87F46_1B18F9C8480698E4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC#N)C3=CC=CC=C3 | A9F97D75DAFB825B_9F78E2B61F71D8CB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCOC3)=O | 2A8DF2F5E5FC0239_DF0A41BF1629FBF8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(CC3=CC=CC=C3)C4=CC=CC=C4 | 8348FAF4357671FB_793C28BD11F7733D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3CC)[S](=O)(=O)Cl)=O | 2DB3062E9ECF52E4_72EFBBD1AD43DA4A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)C(CC)=O)=O | 8BEC2EEBEA50924A_1B8BEAFB63F5AB1E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C4=C3N=[S]=NC3=CC=C4)=O | 5D9AF4FDD3A7013E_508424FE39173FF7_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)CN4[S](=O)(=O)C5=CC=CS5 | 590AA28706BCF71B_81BE3435AB32E3F2_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N[S](=O)(=O)C4=C(C=CC(=C4)F)F | 6EC69F888809DCD0_D614AADAB4E9E37D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC5=C4CCC5=CC6=CC=CC=C6 | 21A3920CF21F1B69_3B1A8AE949D86306_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([S](N3CC(C)OC(C3)C)(=O)=O)C=C4)=O | F93BE4C6D052E964_0C168F47630026A6_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C5=NC4=C(C=CC=C4)S5 | 58B0A5DF6DF02DA4_E1D5DC6C085A763D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(CC)CC4=NC3=C(C=CC=C3)S4)=O | 8502FB14B990D3D4_126D4AC13071336B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(SC)C=C3)[NH]4)=O | 75F31D3838579DE1_DC91A8C495CA0AF4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(COC3=CC=C(C)C=C3)O4)=O | C29CFA4DE1620432_2C925BF1C92256ED_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OCC)C=CC=C3[NH]4)=O | A7FF56E36BDE9612_6B7D99F616B1C392_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC4=C([N]3CCCC)C(NC(N4CCCC)=O)=O)=O | DA3F1689B84173EA_FA10D623059E2786_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=C3C=CC=C4 | 1FF31DD30E9EB0FC_6F4430B16DCF99D0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C(C3=CC(N(C)C=C3)=O)=O)CC4)=O | DEB41F577C3780F8_BF8C6B6B2882084F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)COC4=CN=C(C)C=C4)=O | 5D4BF2204858BA20_E305B9BFBB9E21A2_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(S3)C4=CC=CC=C4)C)=O | 695F890BAB7A5AA8_F893E919143FDC3B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(CC(C)C)[NH]4)=O | 009B350FD160DC7A_DB7355C8138F7CF5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=C(C(N)=O)C=CC=C3)=O | 097F33AE50EC0EDB_8D9BD38C179632F2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3F)F | FB449FC5D69FE125_6E41706D47382E4E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC(=C4)C5=CC=C(C=C5)F | 2F6C28A645B9A491_D4C32FD29BC6FC44_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N4CC(C)OC(C4)C)(=O)=O)=O | 89C5E33C8F8FAE75_BB8014CFA7BA6C24_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3C=CC4=C3C=CC=C4 | 0E26BFD9D0770B95_13DF30C8B61DAB77_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CN=CC=C4 | 8F0BB7C0A3B46D32_093694EB0625F3DA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)COC4 | 334B93BAAAAA2330_B0E6BCD74D6CC270_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](C(OC)=O)C3)=O | 898750BC174EC09D_AFBC0188DD0C8430_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)C=C3)SC4=CC=CC=C4)=O | C1A6852804623F2A_8D9E4716D2367B27_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)COC4CCOCC4 | 738C1C9BB7E2E7CB_4EBEFE258DD06F2F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(SCC)C=C3)=O | A8E759C2349A3161_39FBB3342394EA51_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](C3=CC=C(OC)C=C3)(=O)=O)CCSC)=O | 48558529259F83AB_EE94AE3000F19FA4_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC5=C4CCCCC5 | 42B7F02C4606AC58_865BB769871E5CF0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)NCCC4=NC=CC=C4)=O | 1B8CD39A1213115E_B7A6DFAC89D96CB7_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=CC=C(C=C4)F)=O | A2CF8B563FA2A1A3_F628633B1167F637_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N4CCCC4=O | 0F91C0DB213CD083_6851055582F1331C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCCC(C)C)C=C3)=O | A7EB12803168C66D_DBAA0C61765E199A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)C(N(C)C(=N4)S)=O)=O | 0B18C380ECD8696C_D3FCFED8F4E7B648_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=C3C)C)[N]4C=CC=C4)=O | CA89D60264708BA9_753397391C9C2043_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)C5=C4C=CC=CC4=CC=C5 | E7FB92979424CDF5_868ABAA911D420F2_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4NC(=O)C3=C(C=CC=C3)C4=O | E85BA3A382AE8D55_F2E6CD56AD685392_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)SC4=NC=N[NH]4 | F7FB10FBC0518B90_1521116118E35F59_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCCO3 | 2C8DACDDEDDED425_3EF416641CF4C27D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3C)=O | F7A29087B2F1F06B_60EC1973E7406726_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)[N]4C=CC=C4 | 9F72D621EC72CE8F_CAFA5984BB14F874_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(OCC(C)C)=O)CC3)=O | 8A15604A6FD68B08_88E65CE709DC8F60_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CN=CC=C3)=O | 80C29DCED9217E03_4E36D2C1D7B396ED_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C(C)=O)(C)C)=O | C18AE8607C816F8E_6B25EFB4C1ACB5F6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC[N]4C=CN=C34 | 97A541C09D286943_08C99467341C0B5D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)N=CN=C4N)=O | 569A26D9E27B0F82_0299CFC424C97799_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C3=CC(=C(C=C3)Cl)Cl)=O | F232D9BB85EB6E0B_5C6379FF3AFE9281_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4C5=CC=CC=C5)C)C6=CC=CS6)=O | 88AE8E74D1D57D6B_CC1C4F014945F5B3_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC(=C(C(C)C)C=C3)C)=O | 278B6CB1A320EAA1_D2C7C06CF4ED60D9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(C3=CC=C(C)C=C3)N=C(S4)N)=O | 39308E3EA8BE28BF_23397AC07978F494_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)CCC3=O | 7746653CEC6C63B1_A8574B2D5F2A6417_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=CC(=O)NC3=O | B4F936BD07302A68_FEA3C32FB804C0A5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)N3CCOCC3 | D39B6C33A0A46ED1_0E767E0DDA7B9ED0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(C(C)C)=O)=O | E25F552335A69D9D_F127EF9CA5DF8DB5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3=CSC=C3 | 62F4A6713A83EA8E_C0D4B0F7A48A628C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OCC(=O)N)OC)=O | 7846A430F1668D4E_CD6F2CAC2168B46D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)C(=O)C)C=CC=C3)=O | 7D007F67363FD60C_1C82A2913F9A28AB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC4CCCO4 | E9BF3C60F65D6D6E_3AD51036AF944CC7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC#N | 3ADADB92073BEA15_CB7142E1ADEDF638_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCOC3=CC=C(C(CC)=O)C=C3)=O | B373FCB0D4C226C5_71647CA599CB451B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=NC=C(C)S4)=O | 90DBE45363C7E7B9_994729EA47816B21_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CN4CCOCC4 | 42805243D40A320F_F63D8EDC2FF9923B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCSC)=O | 8F80B676A470A609_126399ADE271E9E9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4CCCCC4 | 8F70F8A71474F642_59DCC542A8E1B6AC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=CN=CC=C4 | FF48F75EE50C077A_D67223D89BBC8CE3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)C4=C(NC3=O)NNC4=O)=O | A071C112E22DC0E4_2746C1E5ABB4AAAD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4CCCCC4 | 88EC06FD32DA14AD_62733E8919CDE37D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(N3CC[S](=O)(=O)N=C3S4)C5=CC=CC=C5 | B8F0D0C927046149_BC69AEDA42FB4419_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC=C([S](N)(=O)=O)C=C3)=O | 8E91187633E98207_BA19A0510E0B3E3B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3SCCC4=C3C=CS4 | 740202E009BFFB20_CD88F03E3FBB391F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC3(C)C)=O | 1A9C8E4BBCDA5B23_840DCB249BD34137_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[N](=O)=O | 8B626AAB82ECA158_35A5BA0A9C1197A3_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C(N(C)N=C3C)=O)=O | CEEB12CD1D39323C_4129234B4178FFE3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CCCCC3)=O | 615119288DA57C50_7717E283DAB93005_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C3=CC=C(C)C=C3)[S](=O)(=O)C4=CC=C(C=C4)C)=O | 5100CD1FE8A8C41D_23BAE9E629BFC1D9_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)[S](=O)(=O)Cl)=O | 4FB0BB32EA6C4583_2325987ED78E5FFB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4CCCO4 | B1A26599F9C09CFA_F81C4769817CA766_6038_UN | 29 |
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