smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NC=C3)C4=NC=CC=C4 | E6BFFF4C557BE29C_8A06C0728C6FD1EF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC(=N3)C4=N[N](C=C4)C)=O | 274D54A2CAD4276A_576D8DF2449CE249_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3)C4CCOCC4)=O | 35DD3907C5531780_DCECC019B9B8D98B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(COC)NC3=O)=O | 9A14E757065E071C_192C55DBB6095348_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC(=N3)N4CCOCC4)=O | 7C9EDFA90D1C8BBA_7DDAB093AAA7CEE0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC(=N3)C4=NN=C[NH]4)=O | D8E6C1C9DB5B8D35_FEFE43930EFFB03A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=NC(=NO3)CC)=O | ACEB8B41BE1EE775_DAE4902203204E90_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C(N=C3)N)=O | D9892EEDE0047590_62D467E074FE6BAD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CC)N=C3)C)=O | ECA125D75B0CAEB2_EEB8046BD6AEBCD8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3)C4CC4)=O | E48F3CC940FF6C1E_5BF86D8028E9ED20_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC(=N3)C(C)C)=O | 014786A1C9A6F2AC_D21DC1567DB28621_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=CN(C3CCC3)C4=O | A251810AE0E059E3_FF5AE52A75F5F553_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CN(C[C@H]3C4CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | DADF154686E15C9A_900FC99E4062334A_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)C)C=C3C)=O | 37A40FFD5E8A9D7F_BDBDC2BD26E7B5A8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(OC)C=CC(=C3N4)C)=O | BB775518D79F5078_B95D54AA5E076852_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C=CC3=O)=O | 055B9BDBAB23BA2E_C9A1B63C0C711861_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)F)Br)F | 25E0A7D1AD82AD5E_F693425A034522E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N5N=C(CC4=CC=CC=C4)CC5=O | B98CD450796979A3_FF09FAF404FEF907_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCN(CC3=CC=CC=C3)C4=O | 25F2F9B18D7994DB_9759B101A4A02DC9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(C3(C)C)(C)C)C)=O | 5A301745C432AEC1_CDA769B8066C6CAC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)C(CN3)=O)=O | ADF7E0AAC3DC410B_B2005E94C364ABD0_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(OCC3CCCC3)C4=CC=CC=C4 | 07849547D104D246_A2C8031714AEDA76_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CC=C | D1C41ACA3B969D50_2F806EBB28360AA0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=NO3)C(C)(C)C)=O | 5E2B21A0389E2FBC_1288C4DB5C1A463B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)C4=C3N=CC=C4)=O | 2B463D84875862FC_7B50FDD0D9A27D51_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(OCC)=O)=O | 97FBCA39A8EB6422_00D2CA93DF6A8201_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(OCCN(C)C)C=C3)=O | E340F5488851414E_12E35A340664BF9C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4NN=NC4=O | 9DD6623C56D50152_32EC9934221B56F9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 0C749844C6746D8D_B86D4E791D085276_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C=C3CC4=CC=CC=C4 | E8EDD60A92A1E2A6_E7F8E84DABB9A884_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCC4(CC3)OCCO4)=O | 6D280BF55293EE27_28B2F93602F9C686_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OC=CC3=CC(=C4)F | 038F72B1D33DA7DC_C511C50145724F71_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(CC(C)C)CC3)=O | 43BF5A07B711E448_63D29125E3C0AC4C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C[N]3C(C)C)=O | 21C3BB03147FC52A_E54764BA37AEA18A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC3CCNCC3)=O | A7FEBE0E4499CF77_1F6A3AD50B0DF0FF_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=C(C)C=C4)=O | AC324C8FC22215DB_4A3DDA253C16E910_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNC4=C3C=CC=C4)=O | 2B6F412622329A57_36D6106D8BD61E1A_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)C4CC4)F | 8DF08A94C1ED7DD3_CD809E5E78ED36A5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)CC4=CC=CC=C4 | 86B1F87C4C58CE1B_09DAD0F84E908EFF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](C)C=N3)=O | 4A2E5546A0F39545_550BB25BA0B02460_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCC4=C3C=CC=C4 | C4658352D454B26C_075615DF5C78F9C9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4=CN=CC=C4)=O | DCBAE1A3D5CB77FC_3CBB337880E92863_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(C[N]3C=CN=N3)O4 | 6C244BCF03756B4E_C731A34ED09449ED_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCNC3=NC=C4)=O | 0BD53C1DD1B225E1_ED86BE6C261B37B2_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC(=O)C3=CC4=C(C=C3)C=CC=C4)=O | CA9DB3836FCA3EE4_6CC26C46D4140DF2_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CCCNCC3)=O | 183A8F4DB82BEC37_AC29DD6D2B6778B5_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=CC(=C3)[N](=O)=O)=O | CE5F8DD9C0E83631_8EA7DE41513978A4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C=C3C)=O | 8C43B6E6EBA50F79_041535A992E11692_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34C[C@H]3CCCN4)=O | D7F19BF361FCDCE1_0EF02E855A597528_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=CC=NC=C4 | 1F982DDC773AFDDF_A535F41ACCFF960D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C(C)C)OCC3)=O | 92088CC3120996D3_2AA0182D2FA45692_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCC=C3)=O | 4BD45E4E2F15DD49_CA42E4CA382FA4B9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC)C(=C3)C4CC4)=O | 70C5015F5D532148_E1332DDDB1998DE9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CC=NC=C4 | 41F9C2A519C75B12_8C66887A201DBC8A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)C#N)=O | E97DFFD45BEF679F_0B2F06AC6A55FA8E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC4=C3OCO4)F | DB5FBD2CFE2D6EDF_3B1166E104BED494_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN=[N]#N | 89D2FE63D2C7C01A_ED7561C2640B029F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)Cl)Br | F85DDC0112FB0DAF_52FB51F7275C536D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=C(C=CC=C4)F)=O | 79E7ECC43C6B4EEC_5BE087065E17208B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=CC=CC=C4 | 0E1964ECEA0EAE36_9BFE70CE0E4650CC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(COC)[NH]4)=O | C5306A2002CE2A16_8DBE204AFF9F6D2D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([NH]C4=C3CCN(C)C4=O)C=C5)=O | CA3888A48A9455AC_6ABB2905F914A757_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=C[NH]N=C4 | A97E5774FDF1EF50_E4BBE609C7BF2AEF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)N=N3)C=C4)=O | F35D48128090F12A_CC1C3260A341E295_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC=CC3=CC=CC=C3 | 9AC9D30663782695_678B9F439F2FAAE0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCOC4=C3C=CC=C4)=O | 1FDA548071A400A3_C532209584E37EF3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C3N=C(C)[NH]4)=O | 37159B3FF53826A9_C2A868293C617588_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCCCC3)C=C | 5B7E29F00F654139_AF5F57DF4A06B485_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CNC3)C=C)=O | D8389E77CD3EA6DA_04C84B185182499C_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=COC3=C(C=C4)F | 3733A353CED8028D_2A257E9A4A45BAA1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[S](=O)(=O)F)OC)=O | 014AAE4A4DAD4EEB_4AD17CB17332AB79_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 65E6CF87A3129FCC_21225610C6566030_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CN(CCO3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 26E2CCE3F25D646F_EA097D925429765B_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 36C57C1E9BF80DD5_120B40ACE3995DB1_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OC4CC4 | B52207AB951633E9_B2F9591834A8EBDD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CCCOCC3=CC=CC=C3)CC4 | 92914BA8E746F7A9_4D42793B23D86746_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC(=O)C3 | 63010E0A4E6E5256_E5ABA64D796F2CD9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C(OCC)=O)=O | 88737CB5ECE89D6F_942791FDA1D0CC03_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C=C)=O | 9CB63B6D8CA8F1DA_FE7E1FA724A7F24E_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4CC4 | A4D68E0571E7AB4A_468DCF2A57ECBE2F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C[C@H](C)O[C@@H](C3)C)=O | 1C3256469B845F7E_DA51B870C05C3FE6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=CC(=C3)C(OC)=O)[N]4C)=O | C96BE30F2199EDBC_6DBFCB31528BBA8F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H](N4CC3=C(C=CC=C3)C4=O)C5=CC=CC=C5 | 26B0249CE0C3840A_086580FC1681C61D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](CC(C)C)N4CC3=C(C=CC=C3)C4=O)=O | D5E3D8ABFFE57F8C_5457A360BF616B37_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H](CC3=CC=CC=C3)N5CC4=C(C=CC=C4)C5=O | 41505D2BD36EDF7C_F74B83250557197A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C(C)C)N4CC3=C(C=CC=C3)C4=O)=O | A06E4E1D563CED04_EFA73DFAE7892DDE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=CC=CC(=C4)C)=O | 304B2AA8CA1D7BF3_D22D3F07957085D3_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=C[N](C)N=C3)C(CC4)=O)=O | 0918F9DD0069C49D_26969FC8472E8847_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCO3)C4CC4 | FBFDD2882163657D_A44492CAD16926E7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]4CC[C]3(C[CH2]C3)CC4 | C1EA81EB92773E4B_3423E2D88C957F11_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(O3)C(C)(C)C)=O | 94B68F426815C101_2A34877719F73495_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3=CC(=C(C=C3)F)F | F261A072E7A4F909_81FA2A2D7A20B02E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(N(C)C)=O)C=C3)=O | DC7EB0658D050FF5_AC55D89E428317A9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C[C@H]3C4=CC=CC(=C4)C)CC5=CC=CC=C5)=O | F9E530C2D3423E8B_2424D32582C79029_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=NC=NC3=CC=N4 | EA2346168E9CB80E_DD66D10A05E7DAB9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SN=C3)=O | 43EEAF221A01B920_C56E9564EE8BC6F9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)[N]3C=CN=C3)=O | 9DFDE80BD2EBEFA2_63FF05A0627BC217_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)C(=C3C)C)=O | 114D2D858016AFE6_80FE15A8908C37A8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](OC)CN3)=O | F967F91F4038C1C1_596F885DE5B3976A_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CCNCC3)CCC4)=O | 9E27CEB8096C0D68_4D94F75DF6DE1591_6038_DP | 26 |
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