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=CC=C(COC3=CC=CC(=C3)OC)O4)=O | 791F98AE7D4A6B60_6764986036538AFB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(CC)C(C)C)C=C3)=O | 25CD9A575727049B_13E2BF5FC9E68821_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[S](=O)(=O)C3=C(C=CC=C3)O4 | C58A4AA57751561F_D6932B8D67A30020_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C5=C4C=CSC4=NC=N5 | 2340BE334029AA90_465D6B6F86403192_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC(O)C(=O)C3=CC=CC=C3)=O | 4156EAAD76338D2E_1BF059A286CC2CDD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=CC(=CC(=C4)C)C)=O | 325D18D317A5BAF4_64DBCFEB19FE9B01_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4COC3=C(C=C([S](N)(=O)=O)C=C3)C4)=O | F349CBD4D070C432_F4D2CAD78F541C92_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N(CC)CC3=CC=CC=C3)C=C4)=O | 76AB3BB116FEE504_0959D84FFF051F72_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)[N](CC4=CC=CC=C4)C=N5 | E1E96EA518BEC2B9_AAD8DCBDA5B2B29F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=CC(=C3O4)OC)C)=O | C9942B1932820FF3_91063C55482FC2B5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([N](N=N3)C4=CC(=CC=C4)F)C5CC5 | 45ED8AE697C8E3C9_ABF8958C7D9C3F9A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=CC=C([S](N)(=O)=O)C=C3)=O | 41A44649E4AC8AC3_18EDA744474D148F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C3N(C=C(C)S3)C4=O)=O | B5831462A0ECEF1E_8E02366AE1D665F9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3CC4=CC=C(C=C4)F | B744DB78221FC73A_7E798936BC8F1470_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C[N]3C=CC=C(C)C3=N4)=O | 64C3C317FB7CD2EC_78A3DAAD6D63446D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C4=C(OC)C=CC=C4)=O | D67AC3775EECEADD_BDE9D9AE8CC29C30_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C4=CC=CC(=C4)OC)=O | 44CE41E37DF2550F_271BBDC995802075_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=C(C)C=C4)C5=CC=CO5)=O | 37887CF0CCF7D715_A13E80165831A600_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)[N]4C=NC=N4 | A5C9D276FEFF81BA_2B1D9E71EA1ABC2B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=CC5=C(C=C4)OCO5 | 6C810D350D03D7D3_021792A7156DEC39_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN(CCC)CC)C=C3)=O | 4E41F3D2A3D10EA9_5B2A14D3A8F9D466_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4=C(CN3C(C(CC)C)=O)C=CC=C4)=O | 30BEDC5406B1418A_43579132D4EF78CE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[N]4C=CC=N4 | 9253771363A86591_A29826A25552D6B3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C(N(C)C)=O)C=C3)C)=O | 0E07DDAC95114F9A_7F4D5DF6F82F060B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(OC(=C3)C)C)=O | 7FC71FE5BFAB5F44_A3EA3A5DBBAA23DA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(CC)C=C3)C)=O | E9DEE53CBAF82E54_C7E4E6380FE24901_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3C4CCNCC4)=O | 8506FFDFFCA4B02A_458210D4E3B695A7_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(SN=C3C)N=C4)=O | 0560A1F427881892_910C5F8D99DE1500_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=CC=C([S](N3CCN(CC)CC3)(=O)=O)C=C4)=O | 25C6A76EE96B6634_9B557292C8E87982_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NN=C(C)O3)=O | 5F98C4017C32D4A9_8E668EDE5680256C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OCC)=O)CC3)=O | F81BFB456487B9AE_A6880E203CA7F0E6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)N3CCOCC3)=O | 63AEC0BE6DDDE4F8_FC3E299116CC5FE1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=C[N](C(=N3)C)C)(=O)=O)=O | 5D26E0761C5E41F4_39E9BE088324A149_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN[S](C3=C[N](C(=N3)C)C)(=O)=O)=O | E191EDBA33BCA221_035A4011F77A4A16_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OC4=CC=CC=C4 | C7EA1A8C6A249E25_72116B526C5AD3BA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=CC5=C(C=C4)OCCO5 | 3133B1CAC0CD1C82_BDF9617CE01E654B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N[S](C3=CC(=C(C)C=C3)C)(=O)=O)CC(=O)N)=O | D96B36EDFC98B212_429208F6F89BE124_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(O3)C=CC=C4)C[N]5C=CC=N5 | 1B3D64B147DA3E2E_1245E389917A801A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN(C)C)C=C3)=O | 58D575B2F848F248_6721120F0AE6E9DF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C[N]3N=C(C)C=C3C)O4)=O | 08AC47C62D9ADC18_0411AFECA5EA3EAE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4=CC=NC=C4 | 1C3395468833FF81_F5246401512B3416_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([NH]C4=C3C=C(OC)C=C4)C)=O | 85DC2C9DCF99B4A6_A5A91C72260906DE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NON=C3C)=O | 1E006CE89B328FDB_784A65ECB756CD33_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)C4CCCC4 | 55EF4F8390851F24_1CD567FB17F98C66_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=C(C=C(C=C4)C)C)=O | 4F87435F52A9D636_A74DAE2A8DA41B05_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C(=N3)C4=CC=CC=C4)=O | 4502C58F2E8C0E69_B4C014E56E9DE6A8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3C(=O)C(=O)C4=C3C=C(C=C4)F | C9DAC5CF45FB80B5_F2EAE3F1AD9C0736_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC4=C(C=C3)CC5=C4C=CC=C5 | 14BA537F33ABE95E_0C2DB775767AB23B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C(C)C)=O | 84B29F55D3128307_FCF7A1D93B190C13_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C)C=CC(=C3C)[S](=O)(=O)Cl)=O | 18B0F1AED227E031_5040B995E97B1FE0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N3CCN(C)CC3)C=CC=C4)=O | 07EE5D4E48DA111E_09885EC2E2C8B566_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N3CC[S](=O)(=O)CC3)C4=CC=CC=C4 | 250C99FD500C4A10_795B6ACDC700D1F8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC=C(C(C)(C)C)C=C3)=O | 3389515EE7766B2C_18CA4005DE6CDD38_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)C#C | 1F574AC079CB9EF0_6111C0DBEA5F4994_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3OCCC4=C3SC=C4 | 79CF0D2476F99252_A7878333EE4F2F96_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4CCNCC4)=O | F436105F1FC94B80_536AFB4BBCC19916_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=NN=C[NH]4 | C9CB4771EC7D8400_21EC98B35A5E86A1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(N(C)C)=O)C=CC=C3)=O | 58DA73CFA3D898B1_742DEF356CE07076_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(OC)C=C3)[N](=O)=O)=O | 191ADFB2BC202303_96C593CA36357990_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCC3=CC=C(OC)C=C3)=O | 0A613E9E34FD71AE_A5A1EC6A33AFFD46_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(OC)=O)=O | C26DD97CB83A2E6D_B8E29D5C2F7FA9DF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(SCC)C=C3)=O | FC663CB28B3A090D_F1F1D936DA41E7BD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CN(C)C3=O)=O | A3CA108A578CE9D4_F653025ECD631A49_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CSC4=NN=C[NH]4 | 42853577B5B51115_2048E01285482773_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CS3)CCCC)=O | B26F44F2F718E746_4C3D2D25A3C6A661_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(C4=CC=C(C(C)(C)C)C=C4)=O)=O | 70A3D250A7D9929D_98D4F8AC795C98FE_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=CN=C3C=C4 | 2D5B392A002DF8A6_E7E6C4C787374520_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)CCCC4=C3C=CC=C4 | B3E166EDDEDD8E04_53ED4553817BD173_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](CC)(=O)=O)C=C3)=O | 638171E608631450_E3DBBADBCD4930EB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C4=CC=C(C=C4)C#N | B7A7A30A8EB3D410_DD16447FF429A8A4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(N(CCC)CCC)=O)=O | 11B77CF3CC0EC879_27C377CC5BAD822F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(S3)C5=C(C(C)(C)C4)C=CC=C5)=O | C65ED025730CF1FC_8ABAB7F5C536BF9E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=CC=C(C=C4)C#N)=O | 66A7860238E50677_DB6482B086592C65_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4=CC=C(C=C4)C#N | 4E8121BD91D4BBC2_98839787E41AFE73_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)[N]3C4=C(N=C3)C=C(C(=C4)F)F)=O | E0BE6D231706F54F_49A306E970E5C086_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(COC3=CC=C([S](C)(=O)=O)C=C3)O4)=O | 4A5438E87E4E6C84_C7E09606A9B04FD9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[NH]C4=CC=CC(=C34)C)=O | 13E95868EA941EE1_81B312576E01A82F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(N=C(COC)NC3=O)S4)C)=O | 2B592291CC385032_BD3CC63DBBB3847D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OCC(=O)OC)OCC)=O | 9BFC571AB4AC4284_6B90F53942010383_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)CC4=CC=C(C=C4)F | 1951ECAFF74A6B4F_5D6E962008179424_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=CC=CS3)[N]4C5CC5 | B9AA852AB9ED9F66_728652CA24EE19BE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C(CN3C4=C(CC3C)C=CC=C4)C=CO5)=O | ED68F1F24A3B06B5_5CC5ED91443CC61B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C=C | 8D83465EDCE892DD_5E9143D9A4538BC2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)(C)C3=CC=CC=C3)=O | 386C35169C54DAEC_4E645784411BA5D7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C(C)C)C3=CC=CC=C3)=O | 70F536F45C206CA1_FF08F38ABF7F574F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=C(C=C3)[S](=O)(=O)C)=O | 3A9794436DE42BD6_E106950953ACA4A2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](N)(=O)=O)C=C3)=O | 447B94A6FF993762_44A61B6FD72DE3C4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C(CC3=CC=C(C=C3)F)S4 | 8D27E744979675EC_C028D46E0ACBA763_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3=CC4=C(C=C3)COC4 | 584AD98D5E99FF49_847ED6FE2E35BE22_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CC=CS4 | A1BF6D255072195E_8EC5381E792DA047_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C(N)=O)C4=CC=CC=C4)=O | 8E8BF96517F1FF59_A9D1398741F67177_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]4C=C3C=CC=CC3=N4 | D6BA4E79C2B16994_02041A249BA69F99_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CC5=C(C=C4)OCO5 | 1535F7425E577748_84B2CE6E5704ABCF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC3=CC=C(C(C)(C)C)C=C3)=O | 2B736ACCF5F0049E_17CFFFCF0BF07ABD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=C([NH]C3=CC=C4)C5=CC=CC=C5 | E580016B72BF61D6_3136E6E0A9820CC9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)[S](=O)(=O)C3=CC=C(C=C3)F)=O | D0E89E1070CD2358_712E9B638BC63248_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(C=C3)C4=CSC=C4)=O | 99A98482E17AF9A2_36CC657621E93796_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(C=C3)C4=CC=CO4)=O | 8C15011B2CB4E657_DFDAD2915A421FFB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSCC(OC)=O)=O | A87B02E6730CF077_1D2E3BD2AEFDEE3F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CC3=C(C=CC=C3)C4=O | 4CE766E98071745E_FE9526B96C8C9270_6038_UN | 27 |
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