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)C4=C3C=NSC3=CC=C4 | 00E4BDB278522F3B_C3CDDEBDC79F0965_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC(=N3)C4=NN=C[NH]4)=O | 3F61F7014CA41BE2_175E172FB2F3B87F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC(C)(C)O3)=O | 4029807DAB613F5F_D2DBF99ABA799378_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC3(C)C)C#N)=O | 170782960215CF25_DD2D7EF7B7A63076_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3F)C(C)C)=O | DD9549D5D71D083D_273C2096C159CDE8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)C4=C(C3)C=CC=C4)=O | 21BCEF860A0A1742_9D91A928C0D5B9A4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=N[N]4CC3(CCNCC3)OCC4=C5)=O | 93DBC82488ED29BF_7AFFBA22DB10137A_6038_DP | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34COC(C3)CCC4 | A3E682BDB15E01BF_D4B70D67B06E3379_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCCNC3)S4)=O | 0717345D4C27C1DD_BF72044308A3323A_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CNC[C@@H]3C4=CC=C(C=C4)F)=O | EAC6E64AF5BC8DA3_66792F62772AD10E_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(NC)CC3)=O | B26B8B07D9C9B7A6_574BA7B020E932CB_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(OC)=O)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | CFC9A8D3F75F42EB_3B73C2C6FF6C2F68_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CC(CC3=C4)F | AA83AC89E2A4DD13_730399FE9C589399_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(C(=C3)C)=O)=O | 4317C681E0EB4199_0E0CB32454ACFCED_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCC3=O)OC4=O | 7A636EC94B773E85_01990FD45534B2BB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC(=C(C=C3)Cl)Cl)=O | B375552F28ABD4F0_895104EFB8DBF07A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C(=CC=C3)F)F | 66AEB6FF9864DFF9_3221E1FFFA162A0A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(OCCCC)C=C3)=O | 5E48AAA2EA4EEE06_183BF06B2CEA387A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=N[N](C)N=N3)=O | 7B5B2EE8268C3AE5_47930103C2130F3C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=C(N)N=C3)CC4)=O | DD12E513538A541E_BC99B0A16FDB44A3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC4(CN3)CCOCC4)=O | C647E9083DADA918_F9E729AFADCECFE6_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=C(C=CC=N4)F | 52F6174CBC575525_DF6629D917935827_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)C4CC4 | 34A73027E9A2FA41_DEC73E97766DDA6C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3(CC3F)C4 | EB21E04FE4EADE97_7C13E7E3B0D6B7E2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OCC3)=O | E22B118D5A028B73_A5F0917C0C928C57_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCC[C@H]3C(C)(C)C)=O | AA76062C3602DDF5_15E88C719D26B329_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(C3)OC4 | 2156C5FCD6B5E69E_341BA3A9ADD6AD25_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N4CCN(C3)CC4 | 7D4D26DF167DCC50_5F5D0710E7154B60_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)C(=O)C)=O | D8E659037C25786D_04D60068F2A887E8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC34CCC4 | 9074DC269A6FDD9A_CCE6089DD438716D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4CC[S](=O)(=O)C4 | 0B2A2D583ADDEB47_00130F35830CE9E2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]([C@@H]3CNC[C@H]3C)N=N4)=O | 837349A035AD20DB_E9D442CE959C9EC6_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC4=C3N=C(N)S4)=O | BE73F48C91C4C128_7575913345C9C8F1_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC34CCC(CC3)C4 | 24401007DA49B9DF_5459287D9CA6B18D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC(=C(C3=CC=C4)Br)Br | A38E62774F3BB81B_5C8560A7AFCF3212_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)C#N)=O | 8518F9234BE7E43B_E28E015785B035CB_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC(=O)O3 | 857EAC2BBB6FC09B_87FD029E3741FDD8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCC[C@H]3C4=CC=CC=C4 | 658EC459A69D3320_407DD3BBEC51E653_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNCC)=O | B788741B1A09DAE5_766CEF22543C84E9_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=CC=C(C(C)(C)C)[N]3N=C4)=O | 5D4DB372B972C68B_D8FDD49DB9BD26D7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C4CCNCC4)=O | CF8DB2F8CC06000E_DAE78B9F5668D851_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OCCCC)C=C3)=O | F77CABE5C1CB765E_9A4FE67DE0B2B116_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(N(C=C3)O)=O | AA75A35F00E352F2_A405C61C0C5727A3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4C[C@H]3[C@H](C[C@@H](C)O3)N4)=O | E595FA0760231E3D_2347DC747FD042F3_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[C@@H]4CCCC[C@H]34 | 26741D6E787D1AAF_4638A357E3FB1A44_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCCNC3)C4)=O | 5E6FAFD90EF6B7D0_A596DB7BB16C21DF_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OC(C3)C4=CC=CC=C4 | 5D9417F2BC80602B_9CA857AC7AC6CACE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=N[N]4C)=O | 8D647DC9BC54F108_C4851A37159C4A84_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N](=O)=O)SC)=O | 897ED108D249CF7D_D8F8D0F9E0432C15_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3[S](=N)(CCC3)=O)=O | 80B49A37C15CE2D4_47B43E2683D07973_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5CC3(NCCN4CCCC34)C5)=O | 1C76048F9559CE69_2304DA3270C8BE53_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@H]3CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 4412C162A5F024D0_F016B3F5A7114565_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=N3)N)=O | 5D01C691F906292C_62705A102CB51304_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC3C4=CC=CC=C4)=O | 2E0D3781F212D327_C3E6EDE64FAE859A_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)OCCC4 | 594A8E0ECF8B7C28_DC026C02E885D2D7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)ONC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 91AD608F7247E063_593DBD68E9BB2BA0_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)ONC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | BB9EEE9657D0CD20_3098613ACCE221D1_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCON)=O | A044FFD6C2727878_EB6B7B743A07F782_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CCNC3)C)=O | AD2239B69F518559_5A450BDED69C41BA_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(F)(CC3)C4 | D4159AD2052BA6AA_97276E32661E8A1F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOCCN(C)C)=O | DE791B6D0DA2A19D_C0CA835CD1ED85B2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC=C3C(OC)=O)=O | CFCEF41B9ED2A2AB_360DB80BF3F23826_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]4CN[C@@H]3COC[C@H]3O4)=O | 1AB2026D4CB7903E_0D2D4DA1BCE98AA1_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=NN=C3C)C4=CC=CC=C4)=O | 9D523898F7556FF1_81EE97FA4B8502DE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34C[C@@H](OC)[C@@H]3C4)=O | 4A2F28DFA2C7FAE6_297FA8F635FB6A8F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4CCCC4 | 68610BCDD6306F4B_DB1525D6156B43C2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]3C(=CC=C3C)C)CC4=CC=CC=C4)=O | 443E986B89E095B5_34317A31D25797E8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)ON)=O | CFD911AA1D50CC46_828BBA7CBA308316_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CC(=C)C4 | 4E89E1F4CD44A93A_3DCB7F2F97174192_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C(OC)=O)[C@@H]4CC[C@H]3O4)=O | B10B2293AB437075_ADA796866ECCB61F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3[C@@H](C)C4=C(O3)C=CC=C4)=O | 7747BD8C740E37D4_AC6E4709D70D1C1E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CNC)C=C3)=O | 684B9B8E2986096F_59FD3EE960A53CA5_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(OC)C3(C)C)=O | A02A7E519803E30C_3D936E27077272F8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)CCC3=CC=CC=C3)=O | 207F0A7D48B9B876_45B3BE498E5188B6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(CC)(C)C)CC3)=O | 1D0EDC26DCAF5F11_116E48ADDCC70CE4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NC(CC3)(C)C)=O | FB2E28D89E5554D6_616FB01EF5967398_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N(C)C)(CC3)CC4)=O | 87D01243D67B6F51_D39BFBECF9DB9DCC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC4CCNCC4)=O | 3FC20AB4358355E8_8AEF3560CD300677_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)CC4CCNCC4)=O | B057AD5FF2CEABE6_65749FA14C13E639_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N[S](C4=CC=CC(=C4)C5=CSC(=N5)C)(=O)=O)=O | BB9C7259EED069D9_E766E9D4601AFA36_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | F9744743BAA8864D_4E5F9259AB2A32AF_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OCC)=O)OCC3)=O | FFEE949CAF55E430_5C6E53C7751EE332_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N(C(C)C)C)=O)=O | 5F5D1905F5833643_65B08A387FAC2A5B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CO3 | C2504FE3646145AE_CAF82CDBAC16A1D2_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC4=C(C=C3)CCOC4 | FCF9AD870D2DE9C6_6F7C6B40042A70D6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34C[C@@H](C)[C@H]3C4)=O | 82CCE4F243FAA1AD_BF60A2D7AA08F44C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OC)C=CC(=C3[NH]4)C)=O | 421903940A7B2830_B5E81DB5BC113900_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CCOC3=CC=CC=C3 | D6749AA7326EE8EC_87017FD98F54C06E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC[S]3(=O)=O | 65AE2A08B6A91F83_A9C9D283BF9BF935_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3F)F)Br | 85FAC79047DDBCA5_C9619351F06CB0A1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CC4=C(C=CC=C4)F | CE7A55D0F4EE6421_6E58B15923132E1C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(S3)C4=CC=CC=C4 | 91177A98EB08C1B8_E247DFB678212A56_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=C(C(=N3)Cl)Cl)=O | ED6EA02775AD8529_7D5DDBBDF55113F6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCNCC3)C4)=O | 5B947BEC7E8A1043_7C2726DE463D5347_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]4N=NC=C34 | 8CD280F8AF827026_EA729B0D8083B780_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CNCC3=CC=N[N]3C4)=O | 59B03DB56B5D581C_D66AB47352F648DA_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C45CC3CC(CC(C3)O4)C5 | 2FF60AB0091D2D30_0937A967B13C2AA3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3CN(CCC3C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 399B45C16A0E5924_1E74CA02F93F1740_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)(C)C)C(C)(C)C)=O | 5303C11479CC6EAF_A1FDA93243698358_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C4=C[N](C)N=N4)=O | D1FDC4D0578BD73D_E8915C6CF83244BF_6038_UN | 28 |
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