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=CC=C(C=C3)SCC5=NC4=C(C=CC=C4)[NH]5 | FF59B45FBD657741_3ED9953C395C417A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN4CCOCC4 | 81C5702A8411A8EC_8C4B7EAD80513FB8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=NC=CN=C4 | 27BB54BDF5FB4C2B_5E84CC0309C45ABF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)[S](=O)(=O)C3CCCCC3)=O | 258332B5C9EEE859_9A6D3D098F07D4B4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C(C)N=C3NN(C(C3=C4C)=O)C)=O | D512CBA54A0AAEC1_28B8894AC90057F1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3N=C(C)C(=C3C)[N](=O)=O)=O | E38BD12966522E55_085914FD8125F925_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N(CCC#N)C3=CC=CC=C3 | 85E547D7CE1707CC_522CE112E8E9D4DD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3OCCOC)C4=CC=CC=C4)=O | 800A2A16E41D192A_1BA394E93AA6699C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC=C3)NC(=O)C4=CC5=C(C=C4)CCCC5 | A0222D65768C9CAB_14D91C99381824E7_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NOC=N4 | E8727C670EE1512A_EAB8E7F5565171E8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4=C3C=CC=C4 | C1E136D290761CE7_B68364F34BAE5702_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[S](NC4=O)(=O)=O | D20324CB3F9CB77D_7538D3F8A859D775_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(N3CCOC3=O)C4=CC=CC=C4 | 20C59512A3C6D23D_DEB797DF1E71F5EB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=N3)OCC4=CC=NC=C4 | 05A90985E1887AFA_D74900E0AD5061B4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C)=O | 23B4C95773C9E264_7E9D663F281DE424_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(C)C=C3)(C)C)=O | 0D00FEC7686F3332_C6E337F882A3D536_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC4=CC=CS4 | F51CBEF6BE120F12_EEF256B5E6C42CD2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(N3NC(C=C3N=C4C)=O)C)=O | 62A8935564CF4508_8EF48B4FA46BFAC0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(N(CCC)CCC)=O)=O | C9578E01C6AD0718_25749D248118A901_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)CCO3)=O | 9080DDDF674FBB41_B0A3CA8767E97C54_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC(C)C)N=CC=C3)=O | 53C64A203D96B7A5_0AD675CB6E0D71BC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3ON=C(C(OC)=O)C3)=O | 98EE3BFB74892EC8_C28B4CE0F40AEFB2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN(CCC)CCC)=O | 198A0B0A86452953_6EDEB1BEC24C0715_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(N(C)C)=O)C=C3)=O | 0416C79349170DAB_7553A5AF9F7B7534_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(N(C)C)=O)=O | 5B2CA3A360A58948_BA746BBFBF610C6A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC=C(C=C3)C4=CC=CC=C4 | BAD10CFDFF9AD14E_B8DDDE13C126337A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CC4=CN=C(N)S4)=O | 984AB00EEDFBFE76_B99972BC0286D55F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)NC(=O)C3 | 84CDC7F0FA8E0767_6A1AEC7EE6BE3F61_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=NC3=C(C=CC=C3)S4 | A5C1FA1B7779D22B_EC10A99B3A0D6AB0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(CC(C)(C)C)=O)=O | E45D6A5992549A84_FB3B632FAA4AE77B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C(C)C)C=C3)CCC4)=O | E539AA1101DDF6A1_48617E0D49CA1D26_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3CCNCC3)N=N4)=O | 8724BA9F6DD2BDF3_CA98CF3F8A3F476E_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3C)[N](=O)=O)C)[N](=O)=O)=O | 8F374888EED53FDF_FE8AD7BC83380454_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(CCCC)=O)=O | 982465607E646323_CE31CA5EE5F4FC9B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3[N](=O)=O)CC)=O | E8BA2983A527BD50_1DB3E13E77DCCB62_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4=CN=CC=C4 | 2867D6DB3185D1C8_4AF4DBCFE0C0BD72_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CCN(CC3=COC(=N3)C4=CC=CC=C4)CC5 | EBC7C99D14741341_B8CD75F67B66FD47_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C)C4=C3C=CC=C4)=O | A7A0D04E7F525EA0_533C264F7D1BD1BF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)[N]4C=CN=C4C)=O | D14829FF1CBA818B_BD0D268243556027_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4=CC=C(OC(C)C)C=C4)=O | FE3FC338EF7B05FC_5AC211EFC3A88A17_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C=C(C=C4)[N](=O)=O | 1AC5652B4E4E3D3F_240C495BFBB060AF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)N=C3C(C)(C)C)N=C4)=O | F961206194237C9E_129C81AEF01A46C2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NN=C([N]3C)C4=CC=CC=C4)=O | 0EF1F4BB3AAB7BE8_5EC01FFA95FA5395_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C(=NN=C3C=C4)C)=O | BF777B84DCDB35E9_D35CD40E270D8D7E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=CC(=CC=C4)F | 6F9236074C3BFB7D_C3050C323532745C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4C=NN=C4 | 33C3C3B04D4723B5_F33CF42FB131663F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(OC)C=CC=C3)(C)C)=O | 90D85720677049BE_9FA8E037A0DAD5D7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CC4=CN=CC=C4 | D9DBFB1F82E01404_73D009CC52C1BFD0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)NCC3CCCO3 | EBD93D29EAC3680E_FE92C81A0FBAAB46_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)OC4=CN=CC=C4 | D5EA6D7EEFCD7C79_D9302959D6DD7EF6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N(C)CC3=CC=CO3)C=CC=C4)=O | E460B85838424126_A71591EFE0849077_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(C(=CCC)C)=O)=O | 8C90163385599623_5EFB6D93E0B08056_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=C(C=CC=C3)F)=O | A4F1D3EF63255BBD_19CBCFE4F30FC734_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=C(OC)C=C(C=C3)C(=O)C)=O | 1E5ED36AAF6A70B6_2D63F9ADF27F3C89_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C(C)(C)C)=O | D2AE3BBE3F6C9BE7_08B290E59D58D591_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=C(C=C(C)C=C3)C)S4)=O | 7E918C9BE4E49489_C4EFFBFFC669760C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C(C)(C)C)C=C3)CCC4)=O | 0E5F0DCA5E6C9F3E_90CE3C7F8DF3F07E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=C(C=C3)C)OC)CCC4)=O | 1BAAD37DCA2AC69A_FBA5127D721B6688_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(C=C3)[N]4C=CN=C4 | 0038494685A17031_11C5917DA7B07855_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)C#N | BCDE4232F3FFF18C_45D495AF9FA934DE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC(C)C)C=CC=C3)=O | 606D30B7E7B91195_BA8832CF73E649B4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)[N]4C=CC=C4 | 3C41FC7A8309FEDE_1889390F69FB1C0A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=C[N](N=C4)C5=CC=CC=C5 | 6DB5B7703BB28FF9_8083674C45ED78DE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)CC3=NN=C(C)[N]3C)=O | A0628AC475CF2AB8_BBA31656223B0E99_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([N]3C)C4=CC=C(C=C4)F)=O | 440357D31F76E354_A9ABA334DF38484F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([S](NC3=C[N](C)N=C3)(=O)=O)C=CS4)=O | 1EC07360A86B5123_90E00FBD62AC972D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C(CC)C)C4=CC=CC=C4)=O | E5E21DE99C1B6963_B52D787F55AC44F2_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C(C(O)=O)C3)C4=CC=CC=C4)=O | BA5DEC6FD2696CC6_14B8E95D04DF0014_6038_DP | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(N=C(C(OCC)=O)C3)C4=CC=CC=C4)=O | 5FA5BED7B0314B2D_6C14A250621DCDFC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[N](C(=N4)C)C)=O | B5A5238BEAD0223D_38AC438F3DBA75C5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[NH]4)C)C)=O | 41FB50DCD6369A3A_156F82AF844D325C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=NC=CC=N4 | 78BCAEB7A0505A17_C12547FE8283A2F9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(OCC)OCC)N=N3)=O | F83DF797DA0F6A97_38C906FCAEA62646_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(OC3CCCC3)C4=CC=CC=C4 | FB50371DD29C81EA_65EF45A6BEF522E8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CC)S3)C)=O | A3A64896EBDEB4CD_3663F4E4DC183B38_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3N=C(C)C=C3NC4=O)=O | 5442BDE26936ED79_D869F22CFED3381A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3[NH]N=C4)C)=O | 683419E6BDC64A66_862C7FA254127D49_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CCOCC4 | 96ECAEF2644DE367_8447840874D112AE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CSCN3C(=O)C4CCC4 | 5300ED533928DED1_57AD7BC0A30213AD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)NCC4=CC=CO4 | 7A3AE1FCDAC2C098_DD23F2A24B1CDEA2_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[S](=O)(=O)NC4=CC=C(C=C4)F | AB6B9272788E195B_CCE7601C5FB7A71A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([S](NC3=CC=C(C)C=C3)(=O)=O)C=CS4)=O | 76C3C177A588AA24_6A7A64CAF9B3BAE4_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC(=O)C3=CC=CC=C3 | 30C92E67C83D3E5E_968CEE2297581225_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](CC)C4=C3C=CC=C4)=O | 4C23CE9CED8CE7C0_E0CB171D744C7FDC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC[N]3C=CN=C3C)=O | 94D53B0FA1AE95DD_39F3ED68A72CAD22_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCN(CC3)C4=CC=C(C=C4)F)=O | 354C642FEBCE7596_8F2CD274AE064996_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N4C5=C(CC4C)C=CC=C5)(=O)=O)F)=O | E76D09FD65E2549E_DDAA66FD601BC4EB_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CSC)C)=O | 9923D8A6079D5E2A_2D6C4ECCC67F60A7_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C)(C)C)=O | C8AB2E8ABA4D11F8_42CA965BB6188881_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=N3)C)O4)=O | A7A80A6E785894CC_2471DAC38058F117_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N4CCC(CC3=CC=CC=C3)CC4)=O | 4BCBE3F2F606A932_E69574658C33B897_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3=C(C=CC=C3)C4 | 6664190EB96EACED_B125FF8D7B6D4F63_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C5=C4C=CN=CC4=CC=C5)=O | 24EF81A295C5082E_2727D5BDB938CED9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C5=C4C=CC=NC4=CC=C5)=O | B9A948CCD01544BD_9D8277F8811B4F59_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)[S](N4CCCC(C)C4)(=O)=O)=O | 64405132C5726D19_719E5FA42DD9F061_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(NC(N4C)=O)=O)C5=CC6=C(C=C5)OCO6)=O | F31335EE2AB96D0C_B4CB51F7E6A4C684_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CC4=C(CC3)C=CC=C4)=O | 972CDD8485C97E89_75A750A6066AC243_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C(C)(C)C)=O | F5F7A2254D759D75_9025C073D8E93F3C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(COC3=CC=CC=C3)S4 | 400DCB25A263CC95_71118F52E11C3055_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C4=C3C=C(OC)C=C4)=O | 4CEA3729AF28BB5A_CBB1D073009F2911_6038_UN | 27 |
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