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=NOC(=C3)C[N]4C=CC=N4 | AB947A84DCC738A6_B60342352D60765E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(NC4=C3[N](C)C=N4)=O)=O | 0D04E539B572F55E_27DFBF804C06E647_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C(C)=O)C4=C(C3)C=CC=C4)=O | 81FC712ED635F7FC_FC52EA72A98091AF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(C=C3)C4CC4)=O | 2AB687384203AADE_F7C71963518699EB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)OCC)=O | 1430636A22B36234_CA6491F8D132CE8A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)OC)=O | 6CF437D6CEBB8695_1617F2105643D929_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=C(C=C3)C(C)(C)C)=O | 76C1815DF71AD70B_AA975D58E92DDA57_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=CC3=C(C=CC=C3)S4 | 66FDCA8D692099AB_7A7E1F69291D1BDF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=C3N=CC=C4 | FCF7CD96ED3443B4_8A4523559037D686_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3=CC(=C(C=C3)F)Cl | 436BF60EFC476736_93AD6E59D3B07114_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NC=CC=C3 | 5F5BACAB4DD36C0D_D71FECDD12B1AF52_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(OC)=O)C)=O | F7BE5CBF1B7756F0_F5BAFA99E38B08AE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)[N]3C=CC=N3)=O | E0C787D20AFBCA79_AA96D0F67FB5FEE3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=NC3=CC=N4 | 60DB6880BB9D9D9C_648DB0897288B0DF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)[S](=O)(=O)F | 2B5A5FDC3CD7A4CE_9E98D22AAD7F0049_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)F)=O | FACFBD8208E8B003_0C91E3B395E9D2B2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3)[S](=O)(=O)F)=O | 054938FCD85FEAFD_D8F697889DCBBD7B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(COC3=CC=C(C=C3)[N](=O)=O)O4 | 74196046ABDC6CAC_DBD7167273848FCC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)F | 24CA79CDD182C940_D19654F80C72BDAB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CSC(=N3)C4=C(C=CC=C4)F)=O | FEF8584E42B6D517_07774A6837B06660_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=CC(=C3OC4=O)OC)=O | 3C22F7E40A2BF638_8894BC7E13C5FBE5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(F)S3 | 517F155B55204B6F_76AC578FE11D8806_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3OC)C)=O | AE7FC9F692C0A71A_116BAEBEC8B5263D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)CO4 | 75227C444347F6A6_89954FF3B57A3640_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCOC3=O | 2CA01D2FB35029B7_DDD653617B369486_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C=C3C#C)=O | 8E7430B9480CE95C_FC169DF4DE3E7619_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=N[N]3C)C#C)=O | 56EF22F5F7A0489B_2ADF3D5B13AD5672_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C(OC)=O)=O | 9DB6CFB4309F5B99_098818183F5E0E42_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)CCF | DA3D9296155FCCE8_46C0B5F99D5934CB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4=CC(=C(OC)C=C4)OC)=O | 9E4AFFA7DF2EB034_0E3329C567E2C4BB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)C(C3)C)=O | C0778E4D1A2131B3_AD5F283D69FDB0CD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC)N=C3)=O | B67DD7A9A4FAFE16_B01E7D6853459317_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C=NO)S3)=O | 8B7C54D24245AD25_D65CCE00533B0B99_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(OC)=O)SC=C3)=O | E1E9A20BBB12FA86_42730BD2E4E78EBE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C)C)=O | D4CDAF15A7BE5879_0A028693F202F3D8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC=CC(=C3)OC)=O | 4FF6250ADA881988_DFEB66A7006ED7B3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)N(C)C)=O | 1399CC6D64C984A9_102E26879D41EEBE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](N)(=O)=O)CC3)=O | 53E393A7E615F683_84EF12A2314C9385_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3[N](C=C(C)C=N3)N=C4)=O | E163FE730D54ACBC_3C05DBD88D4FEE48_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C)CC3CC3C4)=O | 4F2AE970071F1B71_95A9E12FC0F94DE5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C(C)C)C=C3)C)=O | 6657B2D54A23EF8D_454AA52D6B019630_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)N[S](=O)(=O)C4CC4 | CFC6575A167EAFBF_6CBE8644F31C276C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C(C=C3)C(C)C)=O | 3896F75C2D9359FE_960043DE221613D9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3CCC3 | 6BE62783132B5BA1_07FDF46DA4F050E5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C[P](CC)(=O)O)=O | 1755E191BB8C2EFB_E25EA9C472829736_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCC(C(OCC)=O)CC3)=O | C679F1439463B76B_72EF28A10E2D3D46_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(NC3=O)C4CCCCC4)=O | FE719917E90D3F50_AB6143BC0ABF5716_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)N=C3C=CC=CC3=N4)=O | 00B8668FB37E9CBA_D5BD7CD0215679A8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[N]4C=CC(=N4)C5CC5 | 27579C3B6BAEA8B0_FD4CC310BB715117_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=CC=CS4 | AC2F69552203D50B_C5560F3A64AFCBBD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C=C3)C4CC4)=O | 435E0F9EFFD4B54C_517B7008D8FC7F92_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(N)=O)[NH]3)=O | 6968B79A5AB45901_90D94C53A6691161_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)C(CC3)=O)=O | 0D6F4D260A9871D9_7ABB05E4713A261F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CS3)C)=O | 7EA496F97D572538_B4DF5F4CDF9232B1_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN([S](C)(=O)=O)CC3)=O | 9A04551F4130F70D_CE3A1FE3164305B1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C[N]3N=C(C)C(=C3C)[N](=O)=O)O4)=O | 68504215B5CA6377_82C40CF3E98FD83B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(C)O3)=O | E0767F36C70706DE_39396F16892C3793_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=C(C#N)C(=O)NC3=O | 082B48B6C8EDC8FE_0E6D28EDF556E8BD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NOC(=C3)C4=CC=CO4 | 088E7BCCEF6FF62F_89BB7BDB215EBE6B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4=CSC=C4 | 9045129AAFA5AFBE_DA38844F068E0FCA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=NC3=C(C=NC=C3)[NH]4 | CB0CD0B89A51BAC9_DD6F6E7E871422F4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)N(C)C3=NN=N[N]3C4C)=O | FB69A5EFA8FE35D7_D1D116F8E01F7154_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)CC(CC3)(C)C)=O | ECF1AA1024B52D00_6F72E3831A1E1818_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCC3=NO4 | 00676BE2C29056A7_96B22E6568659D1B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)C=CC3=O | BDCDE5C7628E838A_382657690896C2DF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C4=C(O3)C=CC=C4)=O | 510C12F8EB6A71D6_7046C745DB67577E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(COC3=C(C=CC=C3)[N](=O)=O)O4 | FB9125CB57C620FB_B09E27FE1E4997A0_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CCN3)(C)C)=O | 5A2AE38C23E19D4E_E74D5622EB799318_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4=NC=CC=C4 | 97CEBDA4D36881A6_73BCC269D2AA51CF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=NC=C3)S4 | 84533B19854FD498_59A2209737071A99_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C4=C(N=N3)CCCC4 | 05AA583D0B470FE4_5BE3BEB983105CE5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C5=C(N=C3C4=N[N](C)C=C4)C=CC=C5)=O | D2B49920204642E8_9042FE6FF9D20AAC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=CC(=C3)C(C)=O)C(C4)=O)=O | 0E7DC734247C92BD_B9EC9DCEF9895CEF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CC(=C(C=C4)F)F | 95C87BC8D0457FCE_2C2B3657DB37B350_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=C(C)C=CC=C4)=O | FFBE91E5C24E6333_45CCA13C645996EE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=CC=C(CC)C=C4)=O | 5A18D8EE8CF463CE_8A312C461D998BE0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C3=C(C=CC=C3)SC5=C4C=CC=C5 | B99E6E78DB15D25B_C4ADD69FAF10FABE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C(C)S3)=O | D3AD8A8FF9E1BB5E_1FD6B7D1937FEBE9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N[S](=O)(=O)C4CC4 | 61C259CD9995D9A3_DA72660AB68CB288_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=C(C=CC=C3)C4=CC=CC=C4)=O | A06D617FDA8F326A_EC80E2309FCA6C64_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4=CC=C(C=C4)F)=O | 7415015D1BBC4297_26070E525AC913EE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=N[N]3C)=O | A31C17D4D745AFA8_F8D958B975E10F49_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC4=NCCN34 | 39A32D1C94B74816_DF4B22FBE03C07AB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3CCF | 716A83DE87A07F0E_A0AEFE44DCB418C2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CC=NC=C4 | CD37ADF3E15ACB28_EA936AE1FD051A5F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(=O)OC3=O | 77B75DC2D69E6A16_E8BD3BBFC3B745F5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=C(ON=C3C)C)S4)C)=O | D0FF6D54E04CBD23_79B9C0C1D61C8243_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]N=C3C(C)(C)C)=O | 12F99C3BFFF71666_61BC3CB2ABA900BA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3N=CN(C)C3=O)=O | 2B7AC3D6E7B3BC1D_33049854F2C8A0BB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(C(=CN3C)OC)=O)=O | CDB462D117333291_EB6D1A38BB23ED60_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C(C)=O)S3)=O | 2E77A0C7E1020CCD_7A09B595CD4150AE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)C4=CC=CC=C4 | DFFD68CFD76C0E3B_5E1823C8696FA5B8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC4=C3N=C(N)S4)=O | BE73F48C91C4C128_BF7ECA639D1F5944_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)CCC4 | 1C2715DFB2584A5E_D2D60ABA0190CAE5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NSC4=C3C=C(C)C=C4)=O | F4E5F6B77D1F9F1E_7624D66104481A53_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=NC(=CC3=O)C4=CC=CC=C4 | 930854AC8EFDEC0A_C93C371A384B0CDD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(C(N)=O)C=C3)=O | 7C88BBA89E6F89EA_E1AEC0B9928E52D2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)CCC3=CC=CC=C3)=O | F22F53F435B36B30_42B380625DAE633C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(O3)C=CC=C4)=O | 904C88AD68FDFCC9_27B2573CD9E19089_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)CSC3=S | AFBC1C7B74EE6C60_B1F4F7ABC6A3440A_6038_UN | 25 |
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