smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC3CCOCC3)=O | 83A7B0F47E147BC0_4EF5351E3C95ABBD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(S3)C)CSC)=O | 0AC412CD303F326A_4FB54111D5D0AC3E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)C=C3)=O | 98A30B6CBC1CB983_D00ED971DFDDF931_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)C)CCC3)=O | 108D79B1AE12743B_114A218DE6AE9D99_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC(=NO3)C4=CC=CC=C4)=O | 8523ABD0E21764E6_30AA8C54C82DD90C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4ON=C(C3=C[N](N=C3C)C)C4)=O | EE99FB8426D2FA7C_46305E8DE59B9521_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)OC(C)C)=O | 6C9D4AD2ACBDAB7C_F1732B139FDA76D5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)[N]4C=CN=C4C)=O | 0F18B8A3605257CB_D413D64449EBF39E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CC[S](C3)(=O)=O)S4 | EA3B04151ED8D1B9_407880CBDDFD6650_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C(=C3)[S](=O)(=O)Cl)OC)OC)=O | 43B634C49E6BCC2E_AF54F8E73C79D80A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)SC=C4 | AD5824BB9F8C1C3B_6085FD3BE25DCC96_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC(=O)NN3 | D15DCCB818BC10F3_0B626F1ED235E490_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=C(C)C)F)=O | 2581607DCAEA0BB3_D37F52989EE2004A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C(OC)=O)C)=O | 573848FAD5527322_10309C6934DC6804_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(OCCC)C=C3)OCCC)=O | 880F695C25E4C260_959D5934E6FE5B7B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCC(C)CC3)=O | 8267583ED48F573A_C41BE20B723BC731_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC)CCCC3)=O | 5B38D6EDBAEE46E5_86956D64EF976ADB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C)=O | 5A6F5B4DDFFD6EA2_F61B0827F2E2595F_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCSC3)S4 | DB615C5C28C9E8A4_6FA81ABF7320B0BC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(N=C3)C=CC=C4 | 48248FDB50D004BA_84AC0715CBC3DBD3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(OCC)C(C)C)=O | 10F6EF20E8A6C545_17C145763FBE9897_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(CCC)C)=O | C9ABA15EC46C0200_7E5F0CBBD492EFDA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CN=CC=C3)=O | D8C308D391BD79A5_9245DE7FBDE7DA0B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(C3=CC=C(C)C=C3)N=C(S4)C5=CC=CC=C5)=O | 20DDAB58D1985BE1_D29C337B3501D170_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CC)O3)=O | F6107E5B517B5F87_FA690B05E489755A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=C(C=C3)F)F | 7E7D4B07F3A4D4AF_23D3B17EEFD4D1FE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[S](=O)(=O)C3=CC=C(C=C3)F)=O | 57B5F6E9664E69D4_F6B8E41C1823200E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CSC3=CC=C(C=C3)F)=O | 76C60A24C43F75C9_95A1C788B8097662_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C=CC=N4 | AF3D2EC9EEF4469F_8869F86E25BE0590_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](CCOCC)(=O)=O)=O | 28981A30CF7466BA_E2FC409DA0838F50_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=NNC3=O)CC)CC)=O | 68A03436C70E2ACF_1A524271F5FA63AC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C(C)=O)CCC3)C=C4)=O | 3280F534229B6441_D5E69D896C8B5358_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C)C3)=O | 5138AA4AEB852C1C_B4738DF890891E7C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CC5=C(C=C4)[NH]N=N5 | B384EDFF607F73D3_D9C23E50DAF78822_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C=C(C=C4)F | FFBDC2FA296E0F40_CC1537BD58C54DAE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=CO3 | EA237303CB7E076B_F9759019191EC8ED_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3C=CC=CC3=C4)N[S](=O)(=O)C5=CC=C(C=C5)F | C129AAFFC21EB608_EF091FED1AE7F3FA_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)C4CC4 | A3E3C83A470EC86D_7CE2F508F1E2EF56_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3)F)=O | 92EB76DF725DDB82_BBD38FDC8C72348E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C4=CC=C(C)C=C4)=O | 64DC3775DF6FA66D_9500A59FFF52AE57_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC=C)CC=C | 5048F056DA12BDA8_65A629F117B99AF5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)CC)=O | 9B2DD2597F70CE2E_F4AD5118A3C36104_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C(=N3)C4CC4 | 0F75C9A4AB875B3B_22FFE6A209FFB370_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CSC4=C3C=CC=C4 | B9C05BEC1C05D34A_BBF6D52694DD00CF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(COC)C)=O | FDFDE3E7089BE45C_78E28E14001D7AEC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)(C)C)C4=CC=CC=C4)=O | 1AFF512DAF23A53B_B3B4DCA86AE7F945_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CN(CC)CC)F)=O | 375718B6103FC8DB_7B939C334DCC82A6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCC4 | E5A5FC437FF51FD6_A82C4D7778692219_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC)CCC3)=O | F92B53974098F65D_B5B89C2967E48F2A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[N](C)C4=C3C=CC=C4)=O | 63BD537EB7BF64A1_FFFB735ABB9D7027_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CN(C)C)C=CS3)=O | C6F2707B41CED06B_88FA92DBEFEDA88E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)Br)Cl | 9A9948CDC991187F_FBE3AEBD02DE9579_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)Cl)[N](=O)=O | DA9EAC35C4EDAED9_711C299DCF291C23_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)=O)C=C(C=C3)C)=O | 3D8E63EF3802FC5A_75C6B5D959D8C707_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CSC(=O)C3 | 1BF70FF72F1D3C5A_E9C6D97710D3D644_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(O3)C4=CC=CC=C4 | 63E562B561ED4E07_89883CAA813AD49A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C4=CC=C(OC)C=C4)=O | DC6AE8085984F966_C9DEBE237C239C31_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC(=C(OC)C=C3)OC)(C)C)=O | EF8F919AF531A0C0_61CA6211920BFE1A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=CC=CC=C4 | 525E5E3D88545C75_F1737B387CE947F8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(OC3=O)C=C(C=C4)F)=O | 532A2E72276125D7_959FDD001C8FEC99_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OC)=O)C=CN=C3)=O | 5BB49331084CF6F0_ACDDFF784791FCA1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(CSC3=NN=C(C)S3)C5=C(O4)C=CC=C5)=O | 04749B5D27746B6D_C95567E99CFD0FE3_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(C=C(C)C=C3)C)C(=C4)C5=CC=C(C=C5)F)=O | 615F66B678EFA2DC_09DED2E356064CA2_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCOCC3)=O | 9BFAA7972174E76C_C1EBF6368DDB03A5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3C)C)[NH]4)=O | 0CF3AEF046532D01_DA6405FDC7875AFA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=CC=C3)CCC4 | B45EFE17EAC6070A_480B889C059DA2A1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CN(CC)C3CC3)C=C4)=O | 000ECA2D87A696A4_FBB162101FC0D492_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)C)N(C)C)=O | 425E952DDCCB9FE1_F12F9CE7B18A640F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)C)CCC3)=O | 6ADF4A45E390ACE0_63D593C349F51045_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)C3)C#N)=O | A1EF47393F33FA12_D520BD594781DC70_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CC(OCC3)C4=NC(=N[NH]4)C)=O | 049CE8C5707C475F_28FC3CDADCFD1E4B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)OC3=CC=C(C=C3)C#N)=O | DCB71EFE5E86B2A8_62E64F147E0EFDA8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCCC3=N[N]4C)=O | 6B74E48CA67029AD_B5F284E19CD6475E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)COC4CCOCC4 | 5DBE3318539FE35C_DA9E905F4191CCDF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(C3=CC=C(C(C)(C)C)C=C3)[N]4C5=CC=CC=C5)=O | D10265B70E5485E0_781DAEA0720A857F_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=CC=C3C)=O | 5C1795C46CFEA8C5_0938F86065894C7E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NNC(=O)C3C4=CC=CC=C4 | CCB3703986ACBEA4_97A6A703967AD146_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)[N]3C4=C(N=C3)C=CC=C4)=O | ADEAE6745945450D_BCA1B0D53A1E1D4C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=C(OC)C=CC=C3)N=C4)C)=O | 04B8F63C842EC359_21DEFA93E70D96CC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(CC(C)(C)C3=O)=O)=O | A7E7CB2579ABF1FD_8ED749F6467A34A4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CN=CC=C4)=O | BE027D5881EF89A5_950FBA9E5C24961E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)(C)C)=O | 857A2C33ED11A492_823B3972A307337D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOCC)CCC3)=O | 6F856B4FAA99C7D8_95C854BAB2FF1C5A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(OC)C=C3)(C)C)=O | EE6F664DF043E030_B90AAD5F563881D2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(O3)C4CCCO4 | 6F0C0004F663D9AC_54AC8CC6E2378A62_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N4CC3=CC(=C(OC)C=C3CC4)OC)=O)=O | AF4FBF2ECFC3AD8D_1043E53B30DC0D6D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4CCC3=CC(=C(C=C3C4)OC)OC)=O | 2149A683F1F7D0D6_05477B8541EE8EE0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C4=CC=C(OC)C=C4)C5=CC=C(C=C5)C)=O | 65CB627AF83F5CD7_48C3636758B381B1_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC=NC=C4 | 51FC4AFA33C59D0A_DFD98760A98D2497_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(NC3=NN=C(CC)S3)=O)=O | 1C206B465858A07B_7F988F8B04304AC3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(NC3=NN=C(C(C)C)S3)=O)=O | 6660587844BF344C_AA80C10A816F1C28_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(NC3=NN=C(C)S3)=O)=O | E7B1AD9585D5145A_49B732FFC245F597_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=C(N=C3C=CC=CC3=N4)N5CCCC5 | C5428ED096803955_E8D8E665CD49E4C9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=C(N=C3C=CC=CC3=N4)N5CCOCC5 | A900A2A799B578FD_8F1B0DB28444ABB1_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C(C)C)C=C3)=O | A0CE80F59EB3ADD3_676C7A448C2B19E5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)CCC3)=O | 09B16F8954AB7E2F_C3565AB6370667FB_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=C(N=C3C=CC=CC3=N4)N5CCCCC5 | 31DA0F4D9080F79C_868327D1FE0CC7D8_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=C3C=CC=CC3=CC=N4 | 5A6344F93DBCEDAD_1E5E68D5A4039ADB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCN(CC3)[S](=O)(=O)C4=CC=C(C=C4)F | 059C54E8AACA42E7_F818F724C79CEE82_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCN(CC3)C4=CC=CC=C4 | 1763D4261A235B78_DE4388119D6A57C5_6038_UN | 32 |
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