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@@]3(CCCN3)C)=O | 3BC05A60E2784F09_E6A5277F3E22A3CC_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(SCC)S3)C)=O | 56ACF93E8F83813A_0D3DE563FC6527E9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)C3CC3 | 71B43C3749CFE891_D5E20EA290E05A1B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C(O)=O)=O | CAE890B54FA41FA3_0670D7C35F4903D4_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCC4=C3C=CC=C4 | 612E3632BDB0A1EA_3755B970EAD5F71B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCN3)=O | 6EDE9C15982AAD31_F64A6B09BA56D2B3_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3C4=CC=CC=C4)=O | F77BD233D3E4A6C8_5E9ACACC72797CBB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 5648B0913BC9CA55_68060D9D675A71F3_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C4=CC=CC=C4)=O | 58CC39C741D9EBE2_DE8EC27FCBCB3FB1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=NSN=C34 | F852254F8A0D1941_61D61D0C9B4D3877_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3C)F)=O | 3381EB53FE1826F1_83A0E7C1921F0B5D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3C)C)[N](=O)=O)=O | D9C65D7B1DDDE112_79ED005E5EEDEAE4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCC3)O4 | 2660B0A090137F0F_99384E67ABADC1A3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(NC3=O)C4=NC=NC=C4 | 6AC8F730D53E0302_325BA2037AC0074A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)SC(CC)C(=O)N)=O | D5C2A0795662C211_166D0B49FF8FD339_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)P(C4=CC=CC=C4)C5=CC=CC=C5 | A1A1EE97D7062F9E_E9734077F7E7A922_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCOC3(CCC3)C4 | 3B129E2BFFE54B23_5A5F0AF1B9CB874F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[NH]C=NC3=NC=N4 | AE7FE72360CCB088_189AA7EF622C0D2A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC[N]4N=CC=C34 | E388D69550AB99F6_2633202E7AE05765_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(C(O)=O)O3)=O | C11629085D12E92A_84F69F684983F7CB_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(N)=O)C3)=O | A9EA38F4C54D2279_1147739BE402A154_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CNC[C@H]3C=CC)=O | 0AA19387C9775673_70BE6C503FDF67E0_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(CC)C(C3)=O)C4=CC(=CC=C4)C)=O | 0CD8A5D0CBC60EB5_8660E5A8F498AB55_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CCCC=C)C3=CC=CC=C3 | 66E72B4D6ABEC653_BFB12C66F004548B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 66CB0BCFF24897AE_34B50F6859512795_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 0FECA29B06BB3F29_E0CD3ED884D6EC06_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC(=O)C3=CC(=C(C=C3)F)F | 6D553EEF2695CFB6_3C097756D53FAB94_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC(=CS3)C4CCCCC4 | 61FA8C6F5E56187D_6F400D9C212FA354_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC4=C(C=C3)OCO4 | C8CAD2A8CBCE5937_55FA9878FB8714C8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=C(OC)[N]3N=C4)=O | 198064F0381701D6_EB2F2278C6C2A91A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3=NC=N[N]3CCC4 | 3D5480E53589B46B_512BDBB470271594_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NN=C(N)S3)=O | E53D3E75F2ED423B_6123B91EC08147D7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CN=C3)=O | 5AD5F6B02EE81732_1CC816A79BC2DA9F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C[C@H]3C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 76375890ECD38662_0F615ECCA68CC7A0_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C(C=C(OC)C=C3)CC4)=O | 5AF91D6B477BAFCC_DED2706961E64748_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OCCN3C)C=C4)=O | 92E5F5C25DBA53E8_6F4842D531D255A6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3=C(C=CC=C3)C(=O)OC45CCC5 | 37398F2183ADC9EE_C3A343EBDBF451D4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3=NC=CC(=C3)C)C=C4)=O | 0858A823157B802E_474129F4114A7095_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=CC=C3)F | 3E836FFC8FCFF844_2AD60F68114394DA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC3=CC(=C(OC)C=C3)OC)=O | ECEECAAF3F857555_3686CD07BE8E2FD4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=NC=CS4)=O | C4158293E275398F_553FAB366593FB19_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC3(C)C)=O | 7E50FEDDEE199BA1_C3AC7230991CD4AD_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC4=C3SC(=C4)C)=O | 61FA2287DD01DC17_810DC7F20CAE27EC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC(=NO3)CC4=CC=CC=C4 | 633F74F4A6FBF424_2CDC2B9075DEC010_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C3(C)C)CC4)=O | 460B6A9B9BAD659F_C4E374873DF3D77E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C4C(=CC=C3)C=NC=C4 | 787C73990FC23023_945BEF2DBC9E4A48_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC(=C4)OCC5=CC=CC=C5 | E78098C2680E78A1_95309A3EC559A758_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CCC[C@H]3CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 36725C6F914BE5B1_ECBDA2536963AE5B_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=C(C=C(C=C4)C)F)=O | 058EBC6683291261_8F9CA59EC9144EFC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC(=CS3)C4CCCC4 | 2EF1D7796FA76AB9_D79DCBB6675BCBCB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C=NC=N4 | 0BDEEFFBAC5C81FD_4B53BB83E61BD4EE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(C(OCC)=O)C)=O | ACB3FA2D2B59291B_7BE032FE4F090FDA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(C)(C)C)C3=O)=O | 9BC30B7CF66164BB_FC854491CE4F0653_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC=CC=C | 0D7514F83AF4F086_2B4E4FC92DE8A3FC_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC4=C3C=N[NH]4)=O | 3CA4BC0BD1D5C6F0_7B27F418B7C79F3B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C]3(C[C]4(C3)C[CH2]C4)C5=CN=CC=C5 | 5E24F95C6EB83C33_BB510F634E429F77_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3CC(N(C)C)=O)C=CC=C4)=O | CD3EF7E95048FCFE_881AEF5EA84AF2FF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=CC(=C3)OC)OC)CCCC4)=O | F2CF68497E28989A_4BF2BA46CB70DCD8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C=C3)CC4=CC=CC=C4)=O | 066B123C4BA6A8D9_802D5FE329AC133E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C4=C(C=N3)C=CC=N4 | 9891A6B0C2F8189D_027911F141DFE25B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(C(C)C)C(CC3)=O)=O | 2017A4D3CF2D9279_FFA183E3D0A06539_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)C=C3)C)=O | 667244C5A28900FA_32D46B8A43198704_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)N4CC5CCC4C5 | 08BFF85351368855_997A64607E9413E3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC(C)C)CCC3)=O | 72333DE1D93DB2C1_8978FE27DEE775E6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3OC[C@@H]4CCC[C@H]34 | 5B986B1651F165E7_2D7DE506B1FE65C9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4CCCC3CN4)=O | 4136155D6F3F7E30_92AC7F6562E86D4A_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC)C=NC=C3)=O | F19E89D3880B70B1_339C43B26456B4C5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(N(C)C)=O)=O | 8C03674DD80224C5_37E000017D5FB11E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3C[C@H]3C4CC4 | A0B173EE51EE1E53_DA344B890FE93C85_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(S3)C4=N[N](C=C4)C)=O | C6CD671ED6BF5CA3_C02EFF508500E6AA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(CC)N=C3C)C)=O | 468AC4C081863042_55950029B3288EFA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3OCC(C)(C)C3)=O | BB1EA9A3671F7D1F_B4B7D9837D347143_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=CC=C(C)O3)NC4=O)C)=O | 50CCAF7302B48A40_5AEFE86FA27750D7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)SC(C)C(=O)N)=O | 1DE3AE01DDC7E14C_1B1DA5FD35ECC8FC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(N3CCC(C)CC3)S4)=O | D53F2F1EDDC05E34_4B2EC460AA868E73_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)SCCN(C)C)=O | F00D7916AA76986C_DD32C27E4A59E662_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)NC)=O | ECE84C46D549E5AA_386F6EF930CDD4AA_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3C=CC=CC3=C4)F | 6445C1AC7D785565_0CB6C001CA5DA49C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C(=C3)F)N=CC=C4 | 520C43FC21717E38_70DA4548D282EB76_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](CCC(OC)=O)O3)=O | 4585FC32F70B0B93_64F4ACD842EF1393_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)OC4=CC=NC=C4 | F2E05FD4CC51954D_A063B28EAD1C7199_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCNCC3=C(OC)C=C4)=O | 1EE07FACBE1D085D_538C7DAB2B2AC9C2_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=NN=C3OC)=O | 02F4615DEB755F07_7129FF81189FA64D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4CCCC4 | 95C081D6E70F1457_0F914CBC152CD1E1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34CCC[C@]3(OC)OCC4)=O | D5B4CD34796956CD_B1B067A633C5337C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C4C(=N3)C=CC=C4)=O | 841CEEECC1980612_32D2B52CAD60955C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CN=C3N)=O | AD621AAB38D7EB0C_7122E3E137F8E837_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CN=C3NC(=O)C(C)(C)C)=O | 7B3C04792657599D_DF7BE28E1E58A057_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN3C(N(C)CC3=O)=N)=O | D9F97F81B8EB111F_54F39E515CD295BD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4CCCCO4 | 4EED7D60896068F7_99A5EAB37144C1BE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 9FAEC66FA0C1247A_42FDDBB50C69110B_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN(C)C)O3)=O | 6F9F4882D4A4B9D8_015C8B005642673F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34C(OCC3CNC4)(C)C)=O | C22171DE2F42BC0B_EAE3264DD85D28CE_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)OC)=O | D665E40AD9C516AE_C37865CF3A6C9907_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C=CC(=C3)OC)OC)=O | FBB4483B7162AA56_1E51F520373B4DA4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC[N]3N=C(C(OC)=O)C=C3)=O | 282B924435FF948D_3ADD544E2EC46D08_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](CC(C)C)NC)=O | FD18631D89079C91_9CD4BC3184CC9C87_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4CCOCC4 | 2E0DB5D976E5C4B4_BFF1CBEDADF69BCC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(CCC3C)[NH]N=C4)=O | EED5CFA5F221247E_662163FE1CA04844_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC(=C3)F)=O | 9698CF39345A88CA_8AE552A0FBFA2F33_6038_UN | 24 |
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